make_input_generation.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [],
   "source": [
    "%matplotlib inline\n",
    "import matplotlib.pyplot as plt\n",
    "import seaborn as sns"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "import numpy as np\n",
    "import numpy.random as npr\n",
    "import spglib as spg\n",
    "import ase\n",
    "from ase.io import read,write\n",
    "from ase.spacegroup import crystal\n",
    "from ase.visualize import view\n",
    "import cPickle as pck\n",
    "import pandas as pd\n",
    "from tqdm import tqdm_notebook\n",
    "\n",
    "from quippy.potential import Potential, Minim\n",
    "from ase.optimize import  FIRE\n",
    "from ase.constraints import UnitCellFilter"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "from generate_and_relax_structures import generate_crystal_step_1,generate_crystal_step_1_wrapper\n",
    "from libs.utils import unskewCell,ase2qp,qp2ase,get_standard_frame\n",
    "from libs.input_structure import input2crystal,getCellParam\n",
    "from libs.LJ_pressure import make_LJ_input,LJ_vcrelax\n",
    "from libs.raw_data import z2symb,z2VdWradius,z2Covalentradius,SG2BravaisLattice,WyckTable"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [],
   "source": [
    "import sys\n",
    "sys.path.insert(0,'/local/git/glosim2/')\n",
    "from libmatch.soap import get_Soaps\n",
    "from libmatch.utils import get_soapSize,get_spkit,get_spkitMax,ase2qp,qp2ase\n",
    "from libmatch.chemical_kernel import deltaKernel,PartialKernels\n",
    "from GlobalSimilarity import get_environmentalKernels,get_globalKernel"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [],
   "source": [
    "d2r = np.pi/180."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "code_folding": [
     0
    ]
   },
   "outputs": [],
   "source": [
    "def compare(frame1,frame2):\n",
    "    centerweight  = 1.\n",
    "    gaussian_width = 0.1\n",
    "    cutoff = 3.5\n",
    "    cutoff_transition_width = 0.5\n",
    "    nmax = 8\n",
    "    lmax = 6\n",
    "    nocenters = []\n",
    "    is_fast_average = False\n",
    "\n",
    "    soap_params = {\n",
    "              'centerweight': centerweight, \n",
    "              'gaussian_width': gaussian_width,'cutoff': cutoff, \n",
    "              'cutoff_transition_width': cutoff_transition_width,\n",
    "              'nmax': nmax, 'lmax': lmax, 'is_fast_average':is_fast_average,\n",
    "              'chem_channels': True ,'nocenters': nocenters,'dispbar':True,\n",
    "                   }\n",
    "    ff = []\n",
    "    for frame in [frame1,frame2]:\n",
    "        ff.append(ase2qp(frame))\n",
    "     \n",
    "    envk = get_environmentalKernels(ff,nthreads=1, nprocess=1, nchunks=1,**soap_params)\n",
    "    gkern = get_globalKernel(envk, kernel_type='average', zeta=4, gamma=1.0, eps=1e-06, \n",
    "                             nthreads=8, normalize_global_kernel=True)\n",
    "    \n",
    "    return gkern[0,1]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "code_folding": [
     0,
     10
    ]
   },
   "outputs": [],
   "source": [
    "def get_Nsoap(spkitMax,nmax,lmax):\n",
    "    Nsoap = 0\n",
    "    for sp1 in spkitMax:\n",
    "        for sp2 in spkitMax:\n",
    "            if sp1 == sp2:\n",
    "                Nsoap += nmax*(nmax+1)*(lmax+1) / 2 \n",
    "            elif sp1 > sp2:\n",
    "                Nsoap += nmax**2*(lmax+1)\n",
    "    return Nsoap + 1 \n",
    "\n",
    "def get_fingerprints(frames,soap_params,nprocess):\n",
    "    fings = get_Soaps(frames, nprocess=nprocess, **soap_params)\n",
    "    N = len(frames)\n",
    "    Nsoap = get_Nsoap(get_spkitMax(frames),soap_params['nmax'],soap_params['lmax'])\n",
    "    soaps = np.zeros((N,Nsoap))\n",
    "    ii = 0\n",
    "    for iframe,fing in enumerate(fings):\n",
    "        soaps[iframe] = fing['AVG']\n",
    "        \n",
    "    return soaps"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "# info"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 134,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "fileNames = {}\n",
    "infoPath = './reference_info/'\n",
    "structurePath = './structures/'\n",
    "fileNames['crystals'] = structurePath + 'input_crystals_sg1-230-18-10-17.pck'\n",
    "fileNames['wyck'] = infoPath+'SpaceGroup-multiplicity-wickoff-info.pck'\n",
    "fileNames['general info'] = infoPath+'SpaceGroup-general-info.pck'\n",
    "fileNames['elements info'] = infoPath+'General-Info-Elements-fast.pck'"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 135,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "# with open(fileNames['crystals'],'rb') as f:\n",
    "#     crystals = pck.load(f)\n",
    "with open(fileNames['wyck'],'rb') as f:\n",
    "    WyckTable = pck.load(f)\n",
    "SGTable = pd.read_pickle(fileNames['general info'])\n",
    "ElemTable = pd.read_pickle(fileNames['elements info'])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "# make some info dict"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "import pprint\n",
    "pp = pprint.PrettyPrinter(indent=4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>covr</th>\n",
       "      <th>elneg</th>\n",
       "      <th>mass</th>\n",
       "      <th>sym</th>\n",
       "      <th>val</th>\n",
       "      <th>vdwr</th>\n",
       "      <th>z</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>0.32</td>\n",
       "      <td>2.20</td>\n",
       "      <td>1.007940</td>\n",
       "      <td>H</td>\n",
       "      <td>1</td>\n",
       "      <td>1.20</td>\n",
       "      <td>1</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>0.46</td>\n",
       "      <td>0.00</td>\n",
       "      <td>4.002602</td>\n",
       "      <td>He</td>\n",
       "      <td>0</td>\n",
       "      <td>1.43</td>\n",
       "      <td>2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1.33</td>\n",
       "      <td>0.98</td>\n",
       "      <td>6.941000</td>\n",
       "      <td>Li</td>\n",
       "      <td>1</td>\n",
       "      <td>2.12</td>\n",
       "      <td>3</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1.02</td>\n",
       "      <td>1.57</td>\n",
       "      <td>9.012182</td>\n",
       "      <td>Be</td>\n",
       "      <td>2</td>\n",
       "      <td>1.98</td>\n",
       "      <td>4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>0.85</td>\n",
       "      <td>2.04</td>\n",
       "      <td>10.811000</td>\n",
       "      <td>B</td>\n",
       "      <td>3</td>\n",
       "      <td>1.91</td>\n",
       "      <td>5</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   covr  elneg       mass sym  val  vdwr  z\n",
       "0  0.32   2.20   1.007940   H    1  1.20  1\n",
       "1  0.46   0.00   4.002602  He    0  1.43  2\n",
       "2  1.33   0.98   6.941000  Li    1  2.12  3\n",
       "3  1.02   1.57   9.012182  Be    2  1.98  4\n",
       "4  0.85   2.04  10.811000   B    3  1.91  5"
      ]
     },
     "execution_count": 59,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ElemTable.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 61,
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{   1: {   'mass': 1.00794, 'symbol': 'H', 'valence': 1},\n",
      "    2: {   'mass': 4.002602, 'symbol': 'He', 'valence': 0},\n",
      "    3: {   'mass': 6.941, 'symbol': 'Li', 'valence': 1},\n",
      "    4: {   'mass': 9.012182, 'symbol': 'Be', 'valence': 2},\n",
      "    5: {   'mass': 10.811, 'symbol': 'B', 'valence': 3},\n",
      "    6: {   'mass': 12.0107, 'symbol': 'C', 'valence': 4},\n",
      "    7: {   'mass': 14.0067, 'symbol': 'N', 'valence': 3},\n",
      "    8: {   'mass': 15.9994, 'symbol': 'O', 'valence': 2},\n",
      "    9: {   'mass': 18.9984032, 'symbol': 'F', 'valence': 1},\n",
      "    10: {   'mass': 20.1797, 'symbol': 'Ne', 'valence': 0},\n",
      "    11: {   'mass': 22.98977, 'symbol': 'Na', 'valence': 1},\n",
      "    12: {   'mass': 24.305, 'symbol': 'Mg', 'valence': 2},\n",
      "    13: {   'mass': 26.981538, 'symbol': 'Al', 'valence': 3},\n",
      "    14: {   'mass': 28.0855, 'symbol': 'Si', 'valence': 4},\n",
      "    15: {   'mass': 30.973761, 'symbol': 'P', 'valence': 5},\n",
      "    16: {   'mass': 32.065, 'symbol': 'S', 'valence': 6},\n",
      "    17: {   'mass': 35.453, 'symbol': 'Cl', 'valence': 5},\n",
      "    18: {   'mass': 39.948, 'symbol': 'Ar', 'valence': 0},\n",
      "    19: {   'mass': 39.0983, 'symbol': 'K', 'valence': 1},\n",
      "    20: {   'mass': 40.078, 'symbol': 'Ca', 'valence': 2},\n",
      "    21: {   'mass': 44.95591, 'symbol': 'Sc', 'valence': 3},\n",
      "    22: {   'mass': 47.867, 'symbol': 'Ti', 'valence': 4},\n",
      "    23: {   'mass': 50.9415, 'symbol': 'V', 'valence': 5},\n",
      "    24: {   'mass': 51.9961, 'symbol': 'Cr', 'valence': 6},\n",
      "    25: {   'mass': 54.938049, 'symbol': 'Mn', 'valence': 4},\n",
      "    26: {   'mass': 55.845, 'symbol': 'Fe', 'valence': 3},\n",
      "    27: {   'mass': 58.9332, 'symbol': 'Co', 'valence': 4},\n",
      "    28: {   'mass': 58.6934, 'symbol': 'Ni', 'valence': 2},\n",
      "    29: {   'mass': 63.546, 'symbol': 'Cu', 'valence': 2},\n",
      "    30: {   'mass': 65.409, 'symbol': 'Zn', 'valence': 2},\n",
      "    31: {   'mass': 69.723, 'symbol': 'Ga', 'valence': 3},\n",
      "    32: {   'mass': 72.64, 'symbol': 'Ge', 'valence': 4},\n",
      "    33: {   'mass': 74.9216, 'symbol': 'As', 'valence': 5},\n",
      "    34: {   'mass': 78.96, 'symbol': 'Se', 'valence': 6},\n",
      "    35: {   'mass': 79.904, 'symbol': 'Br', 'valence': 7},\n",
      "    36: {   'mass': 83.798, 'symbol': 'Kr', 'valence': 2},\n",
      "    37: {   'mass': 85.4678, 'symbol': 'Rb', 'valence': 1},\n",
      "    38: {   'mass': 87.62, 'symbol': 'Sr', 'valence': 2},\n",
      "    39: {   'mass': 88.90585, 'symbol': 'Y', 'valence': 3},\n",
      "    40: {   'mass': 91.224, 'symbol': 'Zr', 'valence': 4},\n",
      "    41: {   'mass': 92.90638, 'symbol': 'Nb', 'valence': 5},\n",
      "    42: {   'mass': 95.94, 'symbol': 'Mo', 'valence': 6},\n",
      "    43: {   'mass': 98.0, 'symbol': 'Tc', 'valence': 7},\n",
      "    44: {   'mass': 101.07, 'symbol': 'Ru', 'valence': 6},\n",
      "    45: {   'mass': 102.9055, 'symbol': 'Rh', 'valence': 6},\n",
      "    46: {   'mass': 106.42, 'symbol': 'Pd', 'valence': 4},\n",
      "    47: {   'mass': 107.8682, 'symbol': 'Ag', 'valence': 2},\n",
      "    48: {   'mass': 112.411, 'symbol': 'Cd', 'valence': 2},\n",
      "    49: {   'mass': 114.818, 'symbol': 'In', 'valence': 3},\n",
      "    50: {   'mass': 118.71, 'symbol': 'Sn', 'valence': 4},\n",
      "    51: {   'mass': 121.76, 'symbol': 'Sb', 'valence': 5},\n",
      "    52: {   'mass': 127.6, 'symbol': 'Te', 'valence': 6},\n",
      "    53: {   'mass': 126.90447, 'symbol': 'I', 'valence': 7},\n",
      "    54: {   'mass': 131.293, 'symbol': 'Xe', 'valence': 6},\n",
      "    55: {   'mass': 132.90545, 'symbol': 'Cs', 'valence': 1},\n",
      "    56: {   'mass': 137.327, 'symbol': 'Ba', 'valence': 2},\n",
      "    57: {   'mass': 138.9055, 'symbol': 'La', 'valence': 3},\n",
      "    58: {   'mass': 140.116, 'symbol': 'Ce', 'valence': 4},\n",
      "    59: {   'mass': 140.90765, 'symbol': 'Pr', 'valence': 4},\n",
      "    60: {   'mass': 144.24, 'symbol': 'Nd', 'valence': 3},\n",
      "    62: {   'mass': 150.36, 'symbol': 'Sm', 'valence': 3},\n",
      "    63: {   'mass': 151.964, 'symbol': 'Eu', 'valence': 3},\n",
      "    64: {   'mass': 157.25, 'symbol': 'Gd', 'valence': 3},\n",
      "    65: {   'mass': 158.92534, 'symbol': 'Tb', 'valence': 3},\n",
      "    66: {   'mass': 162.5, 'symbol': 'Dy', 'valence': 3},\n",
      "    67: {   'mass': 164.93032, 'symbol': 'Ho', 'valence': 3},\n",
      "    68: {   'mass': 167.259, 'symbol': 'Er', 'valence': 3},\n",
      "    69: {   'mass': 168.93421, 'symbol': 'Tm', 'valence': 3},\n",
      "    70: {   'mass': 173.04, 'symbol': 'Yb', 'valence': 3},\n",
      "    71: {   'mass': 174.967, 'symbol': 'Lu', 'valence': 3},\n",
      "    72: {   'mass': 178.49, 'symbol': 'Hf', 'valence': 4},\n",
      "    73: {   'mass': 180.9479, 'symbol': 'Ta', 'valence': 5},\n",
      "    74: {   'mass': 183.84, 'symbol': 'W', 'valence': 6},\n",
      "    75: {   'mass': 186.207, 'symbol': 'Re', 'valence': 7},\n",
      "    76: {   'mass': 190.23, 'symbol': 'Os', 'valence': 6},\n",
      "    77: {   'mass': 192.217, 'symbol': 'Ir', 'valence': 6},\n",
      "    78: {   'mass': 195.078, 'symbol': 'Pt', 'valence': 6},\n",
      "    79: {   'mass': 196.96655, 'symbol': 'Au', 'valence': 5},\n",
      "    80: {   'mass': 200.59, 'symbol': 'Hg', 'valence': 2},\n",
      "    81: {   'mass': 204.3833, 'symbol': 'Tl', 'valence': 3},\n",
      "    82: {   'mass': 207.2, 'symbol': 'Pb', 'valence': 4},\n",
      "    83: {   'mass': 208.98038, 'symbol': 'Bi', 'valence': 5}}\n"
     ]
    }
   ],
   "source": [
    "z2eleminfo = {z:{'symbol':symb,'mass':mass,'valence':val} for z,symb,mass,val in ElemTable[['z','sym','mass','val']].values}\n",
    "pp.pprint(z2eleminfo)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{1: 'H', 2: 'He', 3: 'Li', 4: 'Be', 5: 'B', 6: 'C', 7: 'N', 8: 'O', 9: 'F', 10: 'Ne', 11: 'Na', 12: 'Mg', 13: 'Al', 14: 'Si', 15: 'P', 16: 'S', 17: 'Cl', 18: 'Ar', 19: 'K', 20: 'Ca', 21: 'Sc', 22: 'Ti', 23: 'V', 24: 'Cr', 25: 'Mn', 26: 'Fe', 27: 'Co', 28: 'Ni', 29: 'Cu', 30: 'Zn', 31: 'Ga', 32: 'Ge', 33: 'As', 34: 'Se', 35: 'Br', 36: 'Kr', 37: 'Rb', 38: 'Sr', 39: 'Y', 40: 'Zr', 41: 'Nb', 42: 'Mo', 43: 'Tc', 44: 'Ru', 45: 'Rh', 46: 'Pd', 47: 'Ag', 48: 'Cd', 49: 'In', 50: 'Sn', 51: 'Sb', 52: 'Te', 53: 'I', 54: 'Xe', 55: 'Cs', 56: 'Ba', 57: 'La', 58: 'Ce', 59: 'Pr', 60: 'Nd', 62: 'Sm', 63: 'Eu', 64: 'Gd', 65: 'Tb', 66: 'Dy', 67: 'Ho', 68: 'Er', 69: 'Tm', 70: 'Yb', 71: 'Lu', 72: 'Hf', 73: 'Ta', 74: 'W', 75: 'Re', 76: 'Os', 77: 'Ir', 78: 'Pt', 79: 'Au', 80: 'Hg', 81: 'Tl', 82: 'Pb', 83: 'Bi'}\n"
     ]
    }
   ],
   "source": [
    "z2symb = {z:symb for z,symb in ElemTable[['z','sym']].values}\n",
    "print z2symb"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 70,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "from mendeleev import element"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "21000.0\n"
     ]
    }
   ],
   "source": [
    "el = element(14)\n",
    "print el.vdw_radius*100"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "z2VdWradius = {}\n",
    "for z in ElemTable[['z']].values:\n",
    "    try:\n",
    "        z2VdWradius[z[0]] = element(z[0]).vdw_radius/100.\n",
    "    except:\n",
    "        print z[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 64,
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{1: 1.1, 2: 1.4, 3: 1.82, 4: 1.53, 5: 1.92, 6: 1.7, 7: 1.55, 8: 1.52, 9: 1.47, 10: 1.54, 11: 2.27, 12: 1.73, 13: 1.84, 14: 2.1, 15: 1.8, 16: 1.8, 17: 1.75, 18: 1.88, 19: 2.75, 20: 2.31, 21: 2.15, 22: 2.11, 23: 2.07, 24: 2.06, 25: 2.05, 26: 2.04, 27: 2.0, 28: 1.97, 29: 1.96, 30: 2.01, 31: 1.87, 32: 2.11, 33: 1.85, 34: 1.9, 35: 1.85, 36: 2.02, 37: 3.03, 38: 2.49, 39: 2.32, 40: 2.23, 41: 2.18, 42: 2.17, 43: 2.16, 44: 2.13, 45: 2.1, 46: 2.1, 47: 2.11, 48: 2.18, 49: 1.93, 50: 2.17, 51: 2.06, 52: 2.06, 53: 1.98, 54: 2.16, 55: 3.43, 56: 2.68, 57: 2.43, 58: 2.42, 59: 2.4, 60: 2.39, 62: 2.36, 63: 2.35, 64: 2.34, 65: 2.33, 66: 2.31, 67: 2.3, 68: 2.29, 69: 2.27, 70: 2.26, 71: 2.24, 72: 2.23, 73: 2.22, 74: 2.18, 75: 2.16, 76: 2.16, 77: 2.13, 78: 2.13, 79: 2.14, 80: 2.23, 81: 1.96, 82: 2.02, 83: 2.07}\n"
     ]
    }
   ],
   "source": [
    "print z2VdWradius"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "z2Covalentradius = {}\n",
    "for z in ElemTable[['z']].values:\n",
    "    try:\n",
    "        z2Covalentradius[z[0]] = element(z[0]).covalent_radius_pyykko/100.\n",
    "    except:\n",
    "        print z[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{1: 0.32, 2: 0.46, 3: 1.33, 4: 1.02, 5: 0.85, 6: 0.75, 7: 0.71, 8: 0.63, 9: 0.64, 10: 0.67, 11: 1.55, 12: 1.39, 13: 1.26, 14: 1.16, 15: 1.11, 16: 1.03, 17: 0.99, 18: 0.96, 19: 1.96, 20: 1.71, 21: 1.48, 22: 1.36, 23: 1.34, 24: 1.22, 25: 1.19, 26: 1.16, 27: 1.11, 28: 1.1, 29: 1.12, 30: 1.18, 31: 1.24, 32: 1.21, 33: 1.21, 34: 1.16, 35: 1.14, 36: 1.17, 37: 2.1, 38: 1.85, 39: 1.63, 40: 1.54, 41: 1.47, 42: 1.38, 43: 1.28, 44: 1.25, 45: 1.25, 46: 1.2, 47: 1.28, 48: 1.36, 49: 1.42, 50: 1.4, 51: 1.4, 52: 1.36, 53: 1.33, 54: 1.31, 55: 2.32, 56: 1.96, 57: 1.8, 58: 1.63, 59: 1.76, 60: 1.74, 62: 1.72, 63: 1.68, 64: 1.69, 65: 1.68, 66: 1.67, 67: 1.66, 68: 1.65, 69: 1.64, 70: 1.7, 71: 1.62, 72: 1.52, 73: 1.46, 74: 1.37, 75: 1.31, 76: 1.29, 77: 1.22, 78: 1.23, 79: 1.24, 80: 1.33, 81: 1.44, 82: 1.44, 83: 1.51}\n"
     ]
    }
   ],
   "source": [
    "print z2Covalentradius"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 59,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "z2FormationEnergy = {}\n",
    "for z in ElemTable[['z']].values:\n",
    "    try:\n",
    "        z2FormationEnergy[z[0]] = element(z[0]).heat_of_formation\n",
    "    except:\n",
    "        print z[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 60,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{1: 217.998, 2: None, 3: 159.3, 4: 324.0, 5: 565.0, 6: 716.87, 7: 472.44, 8: 249.229, 9: 79.335, 10: None, 11: 107.5, 12: 147.1, 13: 330.9, 14: 450.0, 15: 316.5, 16: 277.17, 17: 121.302, 18: None, 19: 89.0, 20: 177.8, 21: 377.8, 22: 473.0, 23: 515.5, 24: 397.48, 25: 283.3, 26: 415.5, 27: 426.7, 28: 430.1, 29: 337.4, 30: 130.4, 31: 271.96, 32: 372.0, 33: 302.5, 34: 227.2, 35: 111.85, 36: None, 37: 80.9, 38: 164.0, 39: 424.7, 40: 610.0, 41: 733.0, 42: 658.98, 43: 678.0, 44: 650.6, 45: 556.0, 46: 376.6, 47: 284.9, 48: 111.8, 49: 243.0, 50: 301.2, 51: 264.4, 52: 196.6, 53: 106.757, 54: None, 55: 76.5, 56: 179.1, 57: 431.0, 58: 420.1, 59: 356.9, 60: 326.9, 62: 206.7, 63: 177.4, 64: 397.5, 65: 388.7, 66: 290.4, 67: 300.6, 68: 316.4, 69: 232.2, 70: 155.6, 71: 427.6, 72: 618.4, 73: 782.0, 74: 851.0, 75: 774.0, 76: 787.0, 77: 669.0, 78: 565.7, 79: 368.2, 80: 61.38, 81: 182.2, 82: 195.2, 83: 209.6}\n"
     ]
    }
   ],
   "source": [
    "print z2FormationEnergy"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 72,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "['Site symmetry', 'Multiplicity', 'Site generator', 'Wyckoff letter']"
      ]
     },
     "execution_count": 72,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "entry = WyckTable[120]\n",
    "entry.to_dict().keys()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 73,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "new_table = {}\n",
    "for sg,entry in WyckTable.iteritems():\n",
    "    new_table[sg] = entry.to_dict()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 57,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "import pprint\n",
    "pp = pprint.PrettyPrinter(indent=4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 58,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{   1: {   'Multiplicity': {   0: 1},\n",
      "           'Site generator': {   0: ['x', 'y', 'z']},\n",
      "           'Site symmetry': {   0: 1},\n",
      "           'Wyckoff letter': {   0: 'a'}},\n",
      "    2: {   'Multiplicity': {   0: 2,\n",
      "                               1: 1,\n",
      "                               2: 1,\n",
      "                               3: 1,\n",
      "                               4: 1,\n",
      "                               5: 1,\n",
      "                               6: 1,\n",
      "                               7: 1,\n",
      "                               8: 1},\n",
      "           'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                 1: [0.5, 0.5, 0.5],\n",
      "                                 2: [0.0, 0.5, 0.5],\n",
      "                                 3: [0.5, 0.0, 0.5],\n",
      "                                 4: [0.5, 0.5, 0.0],\n",
      "                                 5: [0.5, 0.0, 0.0],\n",
      "                                 6: [0.0, 0.5, 0.0],\n",
      "                                 7: [0.0, 0.0, 0.5],\n",
      "                                 8: [0.0, 0.0, 0.0]},\n",
      "           'Site symmetry': {   0: 1,\n",
      "                                1: '-1',\n",
      "                                2: '-1',\n",
      "                                3: '-1',\n",
      "                                4: '-1',\n",
      "                                5: '-1',\n",
      "                                6: '-1',\n",
      "                                7: '-1',\n",
      "                                8: '-1'},\n",
      "           'Wyckoff letter': {   0: 'i',\n",
      "                                 1: 'h',\n",
      "                                 2: 'g',\n",
      "                                 3: 'f',\n",
      "                                 4: 'e',\n",
      "                                 5: 'd',\n",
      "                                 6: 'c',\n",
      "                                 7: 'b',\n",
      "                                 8: 'a'}},\n",
      "    3: {   'Multiplicity': {   0: 2, 1: 1, 2: 1, 3: 1, 4: 1},\n",
      "           'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                 1: [0.5, 'y', 0.5],\n",
      "                                 2: [0.5, 'y', 0.0],\n",
      "                                 3: [0.0, 'y', 0.5],\n",
      "                                 4: [0.0, 'y', 0.0]},\n",
      "           'Site symmetry': {   0: 1, 1: '2', 2: '2', 3: '2', 4: '2'},\n",
      "           'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    4: {   'Multiplicity': {   0: 2},\n",
      "           'Site generator': {   0: ['x', 'y', 'z']},\n",
      "           'Site symmetry': {   0: 1},\n",
      "           'Wyckoff letter': {   0: 'a'}},\n",
      "    5: {   'Multiplicity': {   0: 4, 1: 2, 2: 2},\n",
      "           'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                 1: [0.0, 'y', 0.5],\n",
      "                                 2: [0.0, 'y', 0.0]},\n",
      "           'Site symmetry': {   0: 1, 1: '2', 2: '2'},\n",
      "           'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    6: {   'Multiplicity': {   0: 2, 1: 1, 2: 1},\n",
      "           'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                 1: ['x', 0.5, 'z'],\n",
      "                                 2: ['x', 0.0, 'z']},\n",
      "           'Site symmetry': {   0: 1, 1: 'm', 2: 'm'},\n",
      "           'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    7: {   'Multiplicity': {   0: 2},\n",
      "           'Site generator': {   0: ['x', 'y', 'z']},\n",
      "           'Site symmetry': {   0: 1},\n",
      "           'Wyckoff letter': {   0: 'a'}},\n",
      "    8: {   'Multiplicity': {   0: 4, 1: 2},\n",
      "           'Site generator': {   0: ['x', 'y', 'z'], 1: ['x', 0.0, 'z']},\n",
      "           'Site symmetry': {   0: 1, 1: 'm'},\n",
      "           'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    9: {   'Multiplicity': {   0: 4},\n",
      "           'Site generator': {   0: ['x', 'y', 'z']},\n",
      "           'Site symmetry': {   0: 1},\n",
      "           'Wyckoff letter': {   0: 'a'}},\n",
      "    10: {   'Multiplicity': {   0: 4,\n",
      "                                1: 2,\n",
      "                                2: 2,\n",
      "                                3: 2,\n",
      "                                4: 2,\n",
      "                                5: 2,\n",
      "                                6: 2,\n",
      "                                7: 1,\n",
      "                                8: 1,\n",
      "                                9: 1,\n",
      "                                10: 1,\n",
      "                                11: 1,\n",
      "                                12: 1,\n",
      "                                13: 1,\n",
      "                                14: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.5, 'z'],\n",
      "                                  2: ['x', 0.0, 'z'],\n",
      "                                  3: [0.5, 'y', 0.5],\n",
      "                                  4: [0.0, 'y', 0.5],\n",
      "                                  5: [0.5, 'y', 0.0],\n",
      "                                  6: [0.0, 'y', 0.0],\n",
      "                                  7: [0.5, 0.5, 0.5],\n",
      "                                  8: [0.5, 0.0, 0.5],\n",
      "                                  9: [0.0, 0.5, 0.5],\n",
      "                                  10: [0.5, 0.5, 0.0],\n",
      "                                  11: [0.5, 0.0, 0.0],\n",
      "                                  12: [0.0, 0.0, 0.5],\n",
      "                                  13: [0.0, 0.5, 0.0],\n",
      "                                  14: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm',\n",
      "                                 2: 'm',\n",
      "                                 3: '2',\n",
      "                                 4: '2',\n",
      "                                 5: '2',\n",
      "                                 6: '2',\n",
      "                                 7: '2/m',\n",
      "                                 8: '2/m',\n",
      "                                 9: '2/m',\n",
      "                                 10: '2/m',\n",
      "                                 11: '2/m',\n",
      "                                 12: '2/m',\n",
      "                                 13: '2/m',\n",
      "                                 14: '2/m'},\n",
      "            'Wyckoff letter': {   0: 'o',\n",
      "                                  1: 'n',\n",
      "                                  2: 'm',\n",
      "                                  3: 'l',\n",
      "                                  4: 'k',\n",
      "                                  5: 'j',\n",
      "                                  6: 'i',\n",
      "                                  7: 'h',\n",
      "                                  8: 'g',\n",
      "                                  9: 'f',\n",
      "                                  10: 'e',\n",
      "                                  11: 'd',\n",
      "                                  12: 'c',\n",
      "                                  13: 'b',\n",
      "                                  14: 'a'}},\n",
      "    11: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2, 4: 2, 5: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 'z'],\n",
      "                                  2: [0.5, 0.0, 0.5],\n",
      "                                  3: [0.0, 0.0, 0.5],\n",
      "                                  4: [0.5, 0.0, 0.0],\n",
      "                                  5: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm',\n",
      "                                 2: '-1',\n",
      "                                 3: '-1',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    12: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 2,\n",
      "                                9: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.0, 'z'],\n",
      "                                  2: [0.0, 'y', 0.5],\n",
      "                                  3: [0.0, 'y', 0.0],\n",
      "                                  4: [0.25, 0.25, 0.5],\n",
      "                                  5: [0.25, 0.25, 0.0],\n",
      "                                  6: [0.0, 0.5, 0.5],\n",
      "                                  7: [0.0, 0.0, 0.5],\n",
      "                                  8: [0.0, 0.5, 0.0],\n",
      "                                  9: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm',\n",
      "                                 2: '2',\n",
      "                                 3: '2',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1',\n",
      "                                 6: '2/m',\n",
      "                                 7: '2/m',\n",
      "                                 8: '2/m',\n",
      "                                 9: '2/m'},\n",
      "            'Wyckoff letter': {   0: 'j',\n",
      "                                  1: 'i',\n",
      "                                  2: 'h',\n",
      "                                  3: 'g',\n",
      "                                  4: 'f',\n",
      "                                  5: 'e',\n",
      "                                  6: 'd',\n",
      "                                  7: 'c',\n",
      "                                  8: 'b',\n",
      "                                  9: 'a'}},\n",
      "    13: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2, 4: 2, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 'y', 0.25],\n",
      "                                  2: [0.0, 'y', 0.25],\n",
      "                                  3: [0.5, 0.0, 0.0],\n",
      "                                  4: [0.0, 0.5, 0.0],\n",
      "                                  5: [0.5, 0.5, 0.0],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2',\n",
      "                                 2: '2',\n",
      "                                 3: '-1',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1',\n",
      "                                 6: '-1'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    14: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2, 4: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 0.0, 0.5],\n",
      "                                  2: [0.0, 0.0, 0.5],\n",
      "                                  3: [0.5, 0.0, 0.0],\n",
      "                                  4: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '-1', 2: '-1', 3: '-1', 4: '-1'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    15: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4, 5: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 0.25],\n",
      "                                  2: [0.25, 0.25, 0.5],\n",
      "                                  3: [0.25, 0.25, 0.0],\n",
      "                                  4: [0.0, 0.5, 0.0],\n",
      "                                  5: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2',\n",
      "                                 2: '-1',\n",
      "                                 3: '-1',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    16: {   'Multiplicity': {   0: 4,\n",
      "                                1: 2,\n",
      "                                2: 2,\n",
      "                                3: 2,\n",
      "                                4: 2,\n",
      "                                5: 2,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 2,\n",
      "                                13: 1,\n",
      "                                14: 1,\n",
      "                                15: 1,\n",
      "                                16: 1,\n",
      "                                17: 1,\n",
      "                                18: 1,\n",
      "                                19: 1,\n",
      "                                20: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.5, 0.0, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.5, 'y', 0.5],\n",
      "                                  6: [0.5, 'y', 0.0],\n",
      "                                  7: [0.0, 'y', 0.5],\n",
      "                                  8: [0.0, 'y', 0.0],\n",
      "                                  9: ['x', 0.5, 0.5],\n",
      "                                  10: ['x', 0.5, 0.0],\n",
      "                                  11: ['x', 0.0, 0.5],\n",
      "                                  12: ['x', 0.0, 0.0],\n",
      "                                  13: [0.5, 0.5, 0.5],\n",
      "                                  14: [0.0, 0.5, 0.5],\n",
      "                                  15: [0.5, 0.0, 0.5],\n",
      "                                  16: [0.5, 0.5, 0.0],\n",
      "                                  17: [0.0, 0.0, 0.5],\n",
      "                                  18: [0.0, 0.5, 0.0],\n",
      "                                  19: [0.5, 0.0, 0.0],\n",
      "                                  20: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '..2',\n",
      "                                 5: '.2.',\n",
      "                                 6: '.2.',\n",
      "                                 7: '.2.',\n",
      "                                 8: '.2.',\n",
      "                                 9: '2..',\n",
      "                                 10: '2..',\n",
      "                                 11: '2..',\n",
      "                                 12: '2..',\n",
      "                                 13: '222',\n",
      "                                 14: '222',\n",
      "                                 15: '222',\n",
      "                                 16: '222',\n",
      "                                 17: '222',\n",
      "                                 18: '222',\n",
      "                                 19: '222',\n",
      "                                 20: '222'},\n",
      "            'Wyckoff letter': {   0: 'u',\n",
      "                                  1: 't',\n",
      "                                  2: 's',\n",
      "                                  3: 'r',\n",
      "                                  4: 'q',\n",
      "                                  5: 'p',\n",
      "                                  6: 'o',\n",
      "                                  7: 'n',\n",
      "                                  8: 'm',\n",
      "                                  9: 'l',\n",
      "                                  10: 'k',\n",
      "                                  11: 'j',\n",
      "                                  12: 'i',\n",
      "                                  13: 'h',\n",
      "                                  14: 'g',\n",
      "                                  15: 'f',\n",
      "                                  16: 'e',\n",
      "                                  17: 'd',\n",
      "                                  18: 'c',\n",
      "                                  19: 'b',\n",
      "                                  20: 'a'}},\n",
      "    17: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2, 4: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 'y', 0.25],\n",
      "                                  2: [0.0, 'y', 0.25],\n",
      "                                  3: ['x', 0.5, 0.0],\n",
      "                                  4: ['x', 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '.2.', 2: '.2.', 3: '2..', 4: '2..'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    18: {   'Multiplicity': {   0: 4, 1: 2, 2: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    19: {   'Multiplicity': {   0: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1},\n",
      "            'Wyckoff letter': {   0: 'a'}},\n",
      "    20: {   'Multiplicity': {   0: 8, 1: 4, 2: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 0.25],\n",
      "                                  2: ['x', 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '.2.', 2: '2..'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    21: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 0.25, 'z'],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z'],\n",
      "                                  4: [0.0, 'y', 0.5],\n",
      "                                  5: [0.0, 'y', 0.0],\n",
      "                                  6: ['x', 0.0, 0.5],\n",
      "                                  7: ['x', 0.0, 0.0],\n",
      "                                  8: [0.0, 0.0, 0.5],\n",
      "                                  9: [0.5, 0.0, 0.5],\n",
      "                                  10: [0.0, 0.5, 0.0],\n",
      "                                  11: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '.2.',\n",
      "                                 5: '.2.',\n",
      "                                 6: '2..',\n",
      "                                 7: '2..',\n",
      "                                 8: '222',\n",
      "                                 9: '222',\n",
      "                                 10: '222',\n",
      "                                 11: '222'},\n",
      "            'Wyckoff letter': {   0: 'l',\n",
      "                                  1: 'k',\n",
      "                                  2: 'j',\n",
      "                                  3: 'i',\n",
      "                                  4: 'h',\n",
      "                                  5: 'g',\n",
      "                                  6: 'f',\n",
      "                                  7: 'e',\n",
      "                                  8: 'd',\n",
      "                                  9: 'c',\n",
      "                                  10: 'b',\n",
      "                                  11: 'a'}},\n",
      "    22: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 8,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 0.25],\n",
      "                                  2: [0.25, 'y', 0.25],\n",
      "                                  3: [0.25, 0.25, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.0, 'y', 0.0],\n",
      "                                  6: ['x', 0.0, 0.0],\n",
      "                                  7: [0.25, 0.25, 0.75],\n",
      "                                  8: [0.25, 0.25, 0.25],\n",
      "                                  9: [0.0, 0.0, 0.5],\n",
      "                                  10: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2..',\n",
      "                                 2: '.2.',\n",
      "                                 3: '..2',\n",
      "                                 4: '..2',\n",
      "                                 5: '.2.',\n",
      "                                 6: '2..',\n",
      "                                 7: '222',\n",
      "                                 8: '222',\n",
      "                                 9: '222',\n",
      "                                 10: '222'},\n",
      "            'Wyckoff letter': {   0: 'k',\n",
      "                                  1: 'j',\n",
      "                                  2: 'i',\n",
      "                                  3: 'h',\n",
      "                                  4: 'g',\n",
      "                                  5: 'f',\n",
      "                                  6: 'e',\n",
      "                                  7: 'd',\n",
      "                                  8: 'c',\n",
      "                                  9: 'b',\n",
      "                                  10: 'a'}},\n",
      "    23: {   'Multiplicity': {   0: 8,\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 2,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z'],\n",
      "                                  3: [0.5, 'y', 0.0],\n",
      "                                  4: [0.0, 'y', 0.0],\n",
      "                                  5: ['x', 0.0, 0.5],\n",
      "                                  6: ['x', 0.0, 0.0],\n",
      "                                  7: [0.0, 0.5, 0.0],\n",
      "                                  8: [0.0, 0.0, 0.5],\n",
      "                                  9: [0.5, 0.0, 0.0],\n",
      "                                  10: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '.2.',\n",
      "                                 4: '.2.',\n",
      "                                 5: '2..',\n",
      "                                 6: '2..',\n",
      "                                 7: '222',\n",
      "                                 8: '222',\n",
      "                                 9: '222',\n",
      "                                 10: '222'},\n",
      "            'Wyckoff letter': {   0: 'k',\n",
      "                                  1: 'j',\n",
      "                                  2: 'i',\n",
      "                                  3: 'h',\n",
      "                                  4: 'g',\n",
      "                                  5: 'f',\n",
      "                                  6: 'e',\n",
      "                                  7: 'd',\n",
      "                                  8: 'c',\n",
      "                                  9: 'b',\n",
      "                                  10: 'a'}},\n",
      "    24: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.25, 'z'],\n",
      "                                  2: [0.25, 'y', 0.0],\n",
      "                                  3: ['x', 0.0, 0.25]},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '.2.', 3: '2..'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    25: {   'Multiplicity': {   0: 4,\n",
      "                                1: 2,\n",
      "                                2: 2,\n",
      "                                3: 2,\n",
      "                                4: 2,\n",
      "                                5: 1,\n",
      "                                6: 1,\n",
      "                                7: 1,\n",
      "                                8: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 'y', 'z'],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: ['x', 0.5, 'z'],\n",
      "                                  4: ['x', 0.0, 'z'],\n",
      "                                  5: [0.5, 0.5, 'z'],\n",
      "                                  6: [0.5, 0.0, 'z'],\n",
      "                                  7: [0.0, 0.5, 'z'],\n",
      "                                  8: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: 'm..',\n",
      "                                 3: '.m.',\n",
      "                                 4: '.m.',\n",
      "                                 5: 'mm2',\n",
      "                                 6: 'mm2',\n",
      "                                 7: 'mm2',\n",
      "                                 8: 'mm2'},\n",
      "            'Wyckoff letter': {   0: 'i',\n",
      "                                  1: 'h',\n",
      "                                  2: 'g',\n",
      "                                  3: 'f',\n",
      "                                  4: 'e',\n",
      "                                  5: 'd',\n",
      "                                  6: 'c',\n",
      "                                  7: 'b',\n",
      "                                  8: 'a'}},\n",
      "    26: {   'Multiplicity': {   0: 4, 1: 2, 2: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 'y', 'z'],\n",
      "                                  2: [0.0, 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..', 2: 'm..'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    27: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2, 4: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 0.5, 'z'],\n",
      "                                  2: [0.5, 0.0, 'z'],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2', 3: '..2', 4: '..2'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    28: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 'y', 'z'],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..', 2: '..2', 3: '..2'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    29: {   'Multiplicity': {   0: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1},\n",
      "            'Wyckoff letter': {   0: 'a'}},\n",
      "    30: {   'Multiplicity': {   0: 4, 1: 2, 2: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 0.0, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    31: {   'Multiplicity': {   0: 4, 1: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    32: {   'Multiplicity': {   0: 4, 1: 2, 2: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    33: {   'Multiplicity': {   0: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1},\n",
      "            'Wyckoff letter': {   0: 'a'}},\n",
      "    34: {   'Multiplicity': {   0: 4, 1: 2, 2: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    35: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 2, 5: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 'z'],\n",
      "                                  2: ['x', 0.0, 'z'],\n",
      "                                  3: [0.25, 0.25, 'z'],\n",
      "                                  4: [0.0, 0.5, 'z'],\n",
      "                                  5: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: '.m.',\n",
      "                                 3: '..2',\n",
      "                                 4: 'mm2',\n",
      "                                 5: 'mm2'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    36: {   'Multiplicity': {   0: 8, 1: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    37: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 0.25, 'z'],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2', 3: '..2'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    38: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 2, 5: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.5, 'y', 'z'],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: ['x', 0.0, 'z'],\n",
      "                                  4: [0.5, 0.0, 'z'],\n",
      "                                  5: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: 'm..',\n",
      "                                 3: '.m.',\n",
      "                                 4: 'mm2',\n",
      "                                 5: 'mm2'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    39: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 'z'],\n",
      "                                  2: [0.5, 0.0, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '.m.', 2: '..2', 3: '..2'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    40: {   'Multiplicity': {   0: 8, 1: 4, 2: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 'y', 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    41: {   'Multiplicity': {   0: 8, 1: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    42: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.0, 'z'],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: [0.25, 0.25, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '.m.', 2: 'm..', 3: '..2', 4: 'mm2'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    43: {   'Multiplicity': {   0: 16, 1: 8},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    44: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2, 4: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 'z'],\n",
      "                                  2: ['x', 0.0, 'z'],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..', 2: '.m.', 3: 'mm2', 4: 'mm2'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    45: {   'Multiplicity': {   0: 8, 1: 4, 2: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    46: {   'Multiplicity': {   0: 8, 1: 4, 2: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 'y', 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: 'm..', 2: '..2'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    47: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 2,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 2,\n",
      "                                13: 2,\n",
      "                                14: 2,\n",
      "                                15: 2,\n",
      "                                16: 2,\n",
      "                                17: 2,\n",
      "                                18: 2,\n",
      "                                19: 1,\n",
      "                                20: 1,\n",
      "                                21: 1,\n",
      "                                22: 1,\n",
      "                                23: 1,\n",
      "                                24: 1,\n",
      "                                25: 1,\n",
      "                                26: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.5],\n",
      "                                  2: ['x', 'y', 0.0],\n",
      "                                  3: ['x', 0.5, 'z'],\n",
      "                                  4: ['x', 0.0, 'z'],\n",
      "                                  5: [0.5, 'y', 'z'],\n",
      "                                  6: [0.0, 'y', 'z'],\n",
      "                                  7: [0.5, 0.5, 'z'],\n",
      "                                  8: [0.5, 0.0, 'z'],\n",
      "                                  9: [0.0, 0.5, 'z'],\n",
      "                                  10: [0.0, 0.0, 'z'],\n",
      "                                  11: [0.5, 'y', 0.5],\n",
      "                                  12: [0.5, 'y', 0.0],\n",
      "                                  13: [0.0, 'y', 0.5],\n",
      "                                  14: [0.0, 'y', 0.0],\n",
      "                                  15: ['x', 0.5, 0.5],\n",
      "                                  16: ['x', 0.5, 0.0],\n",
      "                                  17: ['x', 0.0, 0.5],\n",
      "                                  18: ['x', 0.0, 0.0],\n",
      "                                  19: [0.5, 0.5, 0.5],\n",
      "                                  20: [0.0, 0.5, 0.5],\n",
      "                                  21: [0.5, 0.5, 0.0],\n",
      "                                  22: [0.0, 0.5, 0.0],\n",
      "                                  23: [0.5, 0.0, 0.5],\n",
      "                                  24: [0.0, 0.0, 0.5],\n",
      "                                  25: [0.5, 0.0, 0.0],\n",
      "                                  26: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..m',\n",
      "                                 3: '.m.',\n",
      "                                 4: '.m.',\n",
      "                                 5: 'm..',\n",
      "                                 6: 'm..',\n",
      "                                 7: 'mm2',\n",
      "                                 8: 'mm2',\n",
      "                                 9: 'mm2',\n",
      "                                 10: 'mm2',\n",
      "                                 11: 'm2m',\n",
      "                                 12: 'm2m',\n",
      "                                 13: 'm2m',\n",
      "                                 14: 'm2m',\n",
      "                                 15: '2mm',\n",
      "                                 16: '2mm',\n",
      "                                 17: '2mm',\n",
      "                                 18: '2mm',\n",
      "                                 19: 'mmm',\n",
      "                                 20: 'mmm',\n",
      "                                 21: 'mmm',\n",
      "                                 22: 'mmm',\n",
      "                                 23: 'mmm',\n",
      "                                 24: 'mmm',\n",
      "                                 25: 'mmm',\n",
      "                                 26: 'mmm'},\n",
      "            'Wyckoff letter': {   0: 'A',\n",
      "                                  1: 'z',\n",
      "                                  2: 'y',\n",
      "                                  3: 'x',\n",
      "                                  4: 'w',\n",
      "                                  5: 'v',\n",
      "                                  6: 'u',\n",
      "                                  7: 't',\n",
      "                                  8: 's',\n",
      "                                  9: 'r',\n",
      "                                  10: 'q',\n",
      "                                  11: 'p',\n",
      "                                  12: 'o',\n",
      "                                  13: 'n',\n",
      "                                  14: 'm',\n",
      "                                  15: 'l',\n",
      "                                  16: 'k',\n",
      "                                  17: 'j',\n",
      "                                  18: 'i',\n",
      "                                  19: 'h',\n",
      "                                  20: 'g',\n",
      "                                  21: 'f',\n",
      "                                  22: 'e',\n",
      "                                  23: 'd',\n",
      "                                  24: 'c',\n",
      "                                  25: 'b',\n",
      "                                  26: 'a'}},\n",
      "    48: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z'],\n",
      "                                  3: [0.5, 'y', 0.0],\n",
      "                                  4: [0.0, 'y', 0.0],\n",
      "                                  5: ['x', 0.0, 0.5],\n",
      "                                  6: ['x', 0.0, 0.0],\n",
      "                                  7: [0.75, 0.75, 0.75],\n",
      "                                  8: [0.25, 0.25, 0.25],\n",
      "                                  9: [0.0, 0.5, 0.0],\n",
      "                                  10: [0.0, 0.0, 0.5],\n",
      "                                  11: [0.5, 0.0, 0.0],\n",
      "                                  12: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '.2.',\n",
      "                                 4: '.2.',\n",
      "                                 5: '2..',\n",
      "                                 6: '2..',\n",
      "                                 7: '-1',\n",
      "                                 8: '-1',\n",
      "                                 9: '222',\n",
      "                                 10: '222',\n",
      "                                 11: '222',\n",
      "                                 12: '222'},\n",
      "            'Wyckoff letter': {   0: 'm',\n",
      "                                  1: 'l',\n",
      "                                  2: 'k',\n",
      "                                  3: 'j',\n",
      "                                  4: 'i',\n",
      "                                  5: 'h',\n",
      "                                  6: 'g',\n",
      "                                  7: 'f',\n",
      "                                  8: 'e',\n",
      "                                  9: 'd',\n",
      "                                  10: 'c',\n",
      "                                  11: 'b',\n",
      "                                  12: 'a'}},\n",
      "    49: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 2,\n",
      "                                13: 2,\n",
      "                                14: 2,\n",
      "                                15: 2,\n",
      "                                16: 2,\n",
      "                                17: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: [0.5, 0.0, 'z'],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.5, 0.5, 'z'],\n",
      "                                  5: [0.0, 0.0, 'z'],\n",
      "                                  6: [0.5, 'y', 0.25],\n",
      "                                  7: [0.0, 'y', 0.25],\n",
      "                                  8: ['x', 0.5, 0.25],\n",
      "                                  9: ['x', 0.0, 0.25],\n",
      "                                  10: [0.5, 0.5, 0.25],\n",
      "                                  11: [0.0, 0.5, 0.25],\n",
      "                                  12: [0.5, 0.0, 0.25],\n",
      "                                  13: [0.0, 0.0, 0.25],\n",
      "                                  14: [0.5, 0.0, 0.0],\n",
      "                                  15: [0.0, 0.5, 0.0],\n",
      "                                  16: [0.5, 0.5, 0.0],\n",
      "                                  17: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '..2',\n",
      "                                 5: '..2',\n",
      "                                 6: '.2.',\n",
      "                                 7: '.2.',\n",
      "                                 8: '2..',\n",
      "                                 9: '2..',\n",
      "                                 10: '222',\n",
      "                                 11: '222',\n",
      "                                 12: '222',\n",
      "                                 13: '222',\n",
      "                                 14: '..2/m',\n",
      "                                 15: '..2/m',\n",
      "                                 16: '..2/m',\n",
      "                                 17: '..2/m'},\n",
      "            'Wyckoff letter': {   0: 'r',\n",
      "                                  1: 'q',\n",
      "                                  2: 'p',\n",
      "                                  3: 'o',\n",
      "                                  4: 'n',\n",
      "                                  5: 'm',\n",
      "                                  6: 'l',\n",
      "                                  7: 'k',\n",
      "                                  8: 'j',\n",
      "                                  9: 'i',\n",
      "                                  10: 'h',\n",
      "                                  11: 'g',\n",
      "                                  12: 'f',\n",
      "                                  13: 'e',\n",
      "                                  14: 'd',\n",
      "                                  15: 'c',\n",
      "                                  16: 'b',\n",
      "                                  17: 'a'}},\n",
      "    50: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z'],\n",
      "                                  3: [0.0, 'y', 0.5],\n",
      "                                  4: [0.0, 'y', 0.0],\n",
      "                                  5: ['x', 0.0, 0.5],\n",
      "                                  6: ['x', 0.0, 0.0],\n",
      "                                  7: [0.25, 0.25, 0.5],\n",
      "                                  8: [0.25, 0.25, 0.0],\n",
      "                                  9: [0.0, 0.0, 0.5],\n",
      "                                  10: [0.5, 0.0, 0.5],\n",
      "                                  11: [0.5, 0.0, 0.0],\n",
      "                                  12: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '.2.',\n",
      "                                 4: '.2.',\n",
      "                                 5: '2..',\n",
      "                                 6: '2..',\n",
      "                                 7: '-1',\n",
      "                                 8: '-1',\n",
      "                                 9: '222',\n",
      "                                 10: '222',\n",
      "                                 11: '222',\n",
      "                                 12: '222'},\n",
      "            'Wyckoff letter': {   0: 'm',\n",
      "                                  1: 'l',\n",
      "                                  2: 'k',\n",
      "                                  3: 'j',\n",
      "                                  4: 'i',\n",
      "                                  5: 'h',\n",
      "                                  6: 'g',\n",
      "                                  7: 'f',\n",
      "                                  8: 'e',\n",
      "                                  9: 'd',\n",
      "                                  10: 'c',\n",
      "                                  11: 'b',\n",
      "                                  12: 'a'}},\n",
      "    51: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 'y', 'z'],\n",
      "                                  2: ['x', 0.5, 'z'],\n",
      "                                  3: ['x', 0.0, 'z'],\n",
      "                                  4: [0.0, 'y', 0.5],\n",
      "                                  5: [0.0, 'y', 0.0],\n",
      "                                  6: [0.25, 0.5, 'z'],\n",
      "                                  7: [0.25, 0.0, 'z'],\n",
      "                                  8: [0.0, 0.5, 0.5],\n",
      "                                  9: [0.0, 0.0, 0.5],\n",
      "                                  10: [0.0, 0.5, 0.0],\n",
      "                                  11: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: '.m.',\n",
      "                                 3: '.m.',\n",
      "                                 4: '.2.',\n",
      "                                 5: '.2.',\n",
      "                                 6: 'mm2',\n",
      "                                 7: 'mm2',\n",
      "                                 8: '.2/m.',\n",
      "                                 9: '.2/m.',\n",
      "                                 10: '.2/m.',\n",
      "                                 11: '.2/m.'},\n",
      "            'Wyckoff letter': {   0: 'l',\n",
      "                                  1: 'k',\n",
      "                                  2: 'j',\n",
      "                                  3: 'i',\n",
      "                                  4: 'h',\n",
      "                                  5: 'g',\n",
      "                                  6: 'f',\n",
      "                                  7: 'e',\n",
      "                                  8: 'd',\n",
      "                                  9: 'c',\n",
      "                                  10: 'b',\n",
      "                                  11: 'a'}},\n",
      "    52: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 0.25],\n",
      "                                  2: [0.25, 0.0, 'z'],\n",
      "                                  3: [0.0, 0.0, 0.5],\n",
      "                                  4: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '2..', 2: '..2', 3: '-1', 4: '-1'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    53: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 2,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 'z'],\n",
      "                                  2: [0.25, 'y', 0.25],\n",
      "                                  3: ['x', 0.5, 0.0],\n",
      "                                  4: ['x', 0.0, 0.0],\n",
      "                                  5: [0.0, 0.5, 0.0],\n",
      "                                  6: [0.5, 0.5, 0.0],\n",
      "                                  7: [0.5, 0.0, 0.0],\n",
      "                                  8: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: '.2.',\n",
      "                                 3: '2..',\n",
      "                                 4: '2..',\n",
      "                                 5: '2/m..',\n",
      "                                 6: '2/m..',\n",
      "                                 7: '2/m..',\n",
      "                                 8: '2/m..'},\n",
      "            'Wyckoff letter': {   0: 'i',\n",
      "                                  1: 'h',\n",
      "                                  2: 'g',\n",
      "                                  3: 'f',\n",
      "                                  4: 'e',\n",
      "                                  5: 'd',\n",
      "                                  6: 'c',\n",
      "                                  7: 'b',\n",
      "                                  8: 'a'}},\n",
      "    54: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4, 5: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 0.5, 'z'],\n",
      "                                  2: [0.25, 0.0, 'z'],\n",
      "                                  3: [0.0, 'y', 0.25],\n",
      "                                  4: [0.0, 0.5, 0.0],\n",
      "                                  5: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '.2.',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    55: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 2,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.5],\n",
      "                                  2: ['x', 'y', 0.0],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.0, 0.5, 0.5],\n",
      "                                  6: [0.0, 0.5, 0.0],\n",
      "                                  7: [0.0, 0.0, 0.5],\n",
      "                                  8: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..m',\n",
      "                                 3: '..2',\n",
      "                                 4: '..2',\n",
      "                                 5: '..2/m',\n",
      "                                 6: '..2/m',\n",
      "                                 7: '..2/m',\n",
      "                                 8: '..2/m'},\n",
      "            'Wyckoff letter': {   0: 'i',\n",
      "                                  1: 'h',\n",
      "                                  2: 'g',\n",
      "                                  3: 'f',\n",
      "                                  4: 'e',\n",
      "                                  5: 'd',\n",
      "                                  6: 'c',\n",
      "                                  7: 'b',\n",
      "                                  8: 'a'}},\n",
      "    56: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 0.75, 'z'],\n",
      "                                  2: [0.25, 0.25, 'z'],\n",
      "                                  3: [0.0, 0.0, 0.5],\n",
      "                                  4: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '..2', 3: '-1', 4: '-1'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    57: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.25],\n",
      "                                  2: ['x', 0.25, 0.0],\n",
      "                                  3: [0.5, 0.0, 0.0],\n",
      "                                  4: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '..m', 2: '2..', 3: '-1', 4: '-1'},\n",
      "            'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    58: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 2, 5: 2, 6: 2, 7: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z'],\n",
      "                                  4: [0.0, 0.5, 0.5],\n",
      "                                  5: [0.0, 0.5, 0.0],\n",
      "                                  6: [0.0, 0.0, 0.5],\n",
      "                                  7: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '..2/m',\n",
      "                                 5: '..2/m',\n",
      "                                 6: '..2/m',\n",
      "                                 7: '..2/m'},\n",
      "            'Wyckoff letter': {   0: 'h',\n",
      "                                  1: 'g',\n",
      "                                  2: 'f',\n",
      "                                  3: 'e',\n",
      "                                  4: 'd',\n",
      "                                  5: 'c',\n",
      "                                  6: 'b',\n",
      "                                  7: 'a'}},\n",
      "    59: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.0, 'z'],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: [0.25, 0.25, 0.5],\n",
      "                                  4: [0.25, 0.25, 0.0],\n",
      "                                  5: [0.0, 0.5, 'z'],\n",
      "                                  6: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '.m.',\n",
      "                                 2: 'm..',\n",
      "                                 3: '-1',\n",
      "                                 4: '-1',\n",
      "                                 5: 'mm2',\n",
      "                                 6: 'mm2'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    60: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 0.25],\n",
      "                                  2: [0.0, 0.5, 0.0],\n",
      "                                  3: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '.2.', 2: '-1', 3: '-1'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    61: {   'Multiplicity': {   0: 8, 1: 4, 2: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.0, 0.5],\n",
      "                                  2: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '-1', 2: '-1'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    62: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 'z'],\n",
      "                                  2: [0.0, 0.0, 0.5],\n",
      "                                  3: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '.m.', 2: '-1', 3: '-1'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    63: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 8, 5: 4, 6: 4, 7: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.25],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: ['x', 0.0, 0.0],\n",
      "                                  4: [0.25, 0.25, 0.0],\n",
      "                                  5: [0.0, 'y', 0.25],\n",
      "                                  6: [0.0, 0.5, 0.0],\n",
      "                                  7: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: 'm..',\n",
      "                                 3: '2..',\n",
      "                                 4: '-1',\n",
      "                                 5: 'm2m',\n",
      "                                 6: '2/m..',\n",
      "                                 7: '2/m..'},\n",
      "            'Wyckoff letter': {   0: 'h',\n",
      "                                  1: 'g',\n",
      "                                  2: 'f',\n",
      "                                  3: 'e',\n",
      "                                  4: 'd',\n",
      "                                  5: 'c',\n",
      "                                  6: 'b',\n",
      "                                  7: 'a'}},\n",
      "    64: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 8, 5: 4, 6: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 'y', 'z'],\n",
      "                                  2: [0.25, 'y', 0.25],\n",
      "                                  3: ['x', 0.0, 0.0],\n",
      "                                  4: [0.25, 0.25, 0.0],\n",
      "                                  5: [0.5, 0.0, 0.0],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: '.2.',\n",
      "                                 3: '2..',\n",
      "                                 4: '-1',\n",
      "                                 5: '2/m..',\n",
      "                                 6: '2/m..'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    65: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 4,\n",
      "                                11: 4,\n",
      "                                12: 4,\n",
      "                                13: 4,\n",
      "                                14: 2,\n",
      "                                15: 2,\n",
      "                                16: 2,\n",
      "                                17: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.5],\n",
      "                                  2: ['x', 'y', 0.0],\n",
      "                                  3: ['x', 0.0, 'z'],\n",
      "                                  4: [0.0, 'y', 'z'],\n",
      "                                  5: [0.25, 0.25, 'z'],\n",
      "                                  6: [0.0, 0.5, 'z'],\n",
      "                                  7: [0.0, 0.0, 'z'],\n",
      "                                  8: [0.0, 'y', 0.5],\n",
      "                                  9: [0.0, 'y', 0.0],\n",
      "                                  10: ['x', 0.0, 0.5],\n",
      "                                  11: ['x', 0.0, 0.0],\n",
      "                                  12: [0.25, 0.25, 0.5],\n",
      "                                  13: [0.25, 0.25, 0.0],\n",
      "                                  14: [0.0, 0.0, 0.5],\n",
      "                                  15: [0.5, 0.0, 0.5],\n",
      "                                  16: [0.5, 0.0, 0.0],\n",
      "                                  17: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..m',\n",
      "                                 3: '.m.',\n",
      "                                 4: 'm..',\n",
      "                                 5: '..2',\n",
      "                                 6: 'mm2',\n",
      "                                 7: 'mm2',\n",
      "                                 8: 'm2m',\n",
      "                                 9: 'm2m',\n",
      "                                 10: '2mm',\n",
      "                                 11: '2mm',\n",
      "                                 12: '..2/m',\n",
      "                                 13: '..2/m',\n",
      "                                 14: 'mmm',\n",
      "                                 15: 'mmm',\n",
      "                                 16: 'mmm',\n",
      "                                 17: 'mmm'},\n",
      "            'Wyckoff letter': {   0: 'r',\n",
      "                                  1: 'q',\n",
      "                                  2: 'p',\n",
      "                                  3: 'o',\n",
      "                                  4: 'n',\n",
      "                                  5: 'm',\n",
      "                                  6: 'l',\n",
      "                                  7: 'k',\n",
      "                                  8: 'j',\n",
      "                                  9: 'i',\n",
      "                                  10: 'h',\n",
      "                                  11: 'g',\n",
      "                                  12: 'f',\n",
      "                                  13: 'e',\n",
      "                                  14: 'd',\n",
      "                                  15: 'c',\n",
      "                                  16: 'b',\n",
      "                                  17: 'a'}},\n",
      "    66: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 8,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 4,\n",
      "                                11: 4,\n",
      "                                12: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: [0.25, 0.25, 'z'],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.0, 'y', 0.25],\n",
      "                                  6: ['x', 0.0, 0.25],\n",
      "                                  7: [0.25, 0.75, 0.0],\n",
      "                                  8: [0.25, 0.25, 0.0],\n",
      "                                  9: [0.0, 0.5, 0.0],\n",
      "                                  10: [0.0, 0.0, 0.0],\n",
      "                                  11: [0.0, 0.5, 0.25],\n",
      "                                  12: [0.0, 0.0, 0.25]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '..2',\n",
      "                                 5: '.2.',\n",
      "                                 6: '2..',\n",
      "                                 7: '..2/m',\n",
      "                                 8: '..2/m',\n",
      "                                 9: '..2/m',\n",
      "                                 10: '..2/m',\n",
      "                                 11: '222',\n",
      "                                 12: '222'},\n",
      "            'Wyckoff letter': {   0: 'm',\n",
      "                                  1: 'l',\n",
      "                                  2: 'k',\n",
      "                                  3: 'j',\n",
      "                                  4: 'i',\n",
      "                                  5: 'h',\n",
      "                                  6: 'g',\n",
      "                                  7: 'f',\n",
      "                                  8: 'e',\n",
      "                                  9: 'd',\n",
      "                                  10: 'c',\n",
      "                                  11: 'b',\n",
      "                                  12: 'a'}},\n",
      "    67: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 8,\n",
      "                                7: 8,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 4,\n",
      "                                11: 4,\n",
      "                                12: 4,\n",
      "                                13: 4,\n",
      "                                14: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 'z'],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: [0.25, 0.0, 'z'],\n",
      "                                  4: [0.25, 'y', 0.5],\n",
      "                                  5: [0.25, 'y', 0.0],\n",
      "                                  6: ['x', 0.0, 0.5],\n",
      "                                  7: ['x', 0.0, 0.0],\n",
      "                                  8: [0.0, 0.25, 'z'],\n",
      "                                  9: [0.25, 0.25, 0.5],\n",
      "                                  10: [0.25, 0.25, 0.0],\n",
      "                                  11: [0.0, 0.0, 0.5],\n",
      "                                  12: [0.0, 0.0, 0.0],\n",
      "                                  13: [0.25, 0.0, 0.5],\n",
      "                                  14: [0.25, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '.m.',\n",
      "                                 2: 'm..',\n",
      "                                 3: '..2',\n",
      "                                 4: '.2.',\n",
      "                                 5: '.2.',\n",
      "                                 6: '2..',\n",
      "                                 7: '2..',\n",
      "                                 8: 'mm2',\n",
      "                                 9: '.2/m.',\n",
      "                                 10: '.2/m.',\n",
      "                                 11: '2/m..',\n",
      "                                 12: '2/m..',\n",
      "                                 13: '222',\n",
      "                                 14: '222'},\n",
      "            'Wyckoff letter': {   0: 'o',\n",
      "                                  1: 'n',\n",
      "                                  2: 'm',\n",
      "                                  3: 'l',\n",
      "                                  4: 'k',\n",
      "                                  5: 'j',\n",
      "                                  6: 'i',\n",
      "                                  7: 'h',\n",
      "                                  8: 'g',\n",
      "                                  9: 'f',\n",
      "                                  10: 'e',\n",
      "                                  11: 'd',\n",
      "                                  12: 'c',\n",
      "                                  13: 'b',\n",
      "                                  14: 'a'}},\n",
      "    68: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 8,\n",
      "                                7: 4,\n",
      "                                8: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.25, 0.25, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z'],\n",
      "                                  3: [0.0, 'y', 0.0],\n",
      "                                  4: ['x', 0.0, 0.0],\n",
      "                                  5: [0.0, 0.25, 0.25],\n",
      "                                  6: [0.25, 0.0, 0.25],\n",
      "                                  7: [0.0, 0.0, 0.5],\n",
      "                                  8: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '.2.',\n",
      "                                 4: '2..',\n",
      "                                 5: '-1',\n",
      "                                 6: '-1',\n",
      "                                 7: '222',\n",
      "                                 8: '222'},\n",
      "            'Wyckoff letter': {   0: 'i',\n",
      "                                  1: 'h',\n",
      "                                  2: 'g',\n",
      "                                  3: 'f',\n",
      "                                  4: 'e',\n",
      "                                  5: 'd',\n",
      "                                  6: 'c',\n",
      "                                  7: 'b',\n",
      "                                  8: 'a'}},\n",
      "    69: {   'Multiplicity': {   0: 32,\n",
      "                                1: 16,\n",
      "                                2: 16,\n",
      "                                3: 16,\n",
      "                                4: 16,\n",
      "                                5: 16,\n",
      "                                6: 16,\n",
      "                                7: 8,\n",
      "                                8: 8,\n",
      "                                9: 8,\n",
      "                                10: 8,\n",
      "                                11: 8,\n",
      "                                12: 8,\n",
      "                                13: 8,\n",
      "                                14: 4,\n",
      "                                15: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: ['x', 0.0, 'z'],\n",
      "                                  3: [0.0, 'y', 'z'],\n",
      "                                  4: ['x', 0.25, 0.25],\n",
      "                                  5: [0.25, 'y', 0.25],\n",
      "                                  6: [0.25, 0.25, 'z'],\n",
      "                                  7: [0.0, 0.0, 'z'],\n",
      "                                  8: [0.0, 'y', 0.0],\n",
      "                                  9: ['x', 0.0, 0.0],\n",
      "                                  10: [0.25, 0.25, 0.25],\n",
      "                                  11: [0.25, 0.25, 0.0],\n",
      "                                  12: [0.25, 0.0, 0.25],\n",
      "                                  13: [0.0, 0.25, 0.25],\n",
      "                                  14: [0.0, 0.0, 0.5],\n",
      "                                  15: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '.m.',\n",
      "                                 3: 'm..',\n",
      "                                 4: '2..',\n",
      "                                 5: '.2.',\n",
      "                                 6: '..2',\n",
      "                                 7: 'mm2',\n",
      "                                 8: 'm2m',\n",
      "                                 9: '2mm',\n",
      "                                 10: '222',\n",
      "                                 11: '..2/m',\n",
      "                                 12: '.2/m.',\n",
      "                                 13: '2/m..',\n",
      "                                 14: 'mmm',\n",
      "                                 15: 'mmm'},\n",
      "            'Wyckoff letter': {   0: 'p',\n",
      "                                  1: 'o',\n",
      "                                  2: 'n',\n",
      "                                  3: 'm',\n",
      "                                  4: 'l',\n",
      "                                  5: 'k',\n",
      "                                  6: 'j',\n",
      "                                  7: 'i',\n",
      "                                  8: 'h',\n",
      "                                  9: 'g',\n",
      "                                  10: 'f',\n",
      "                                  11: 'e',\n",
      "                                  12: 'd',\n",
      "                                  13: 'c',\n",
      "                                  14: 'b',\n",
      "                                  15: 'a'}},\n",
      "    70: {   'Multiplicity': {   0: 32,\n",
      "                                1: 16,\n",
      "                                2: 16,\n",
      "                                3: 16,\n",
      "                                4: 16,\n",
      "                                5: 16,\n",
      "                                6: 8,\n",
      "                                7: 8},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.0, 'z'],\n",
      "                                  2: [0.0, 'y', 0.0],\n",
      "                                  3: ['x', 0.0, 0.0],\n",
      "                                  4: [0.625, 0.625, 0.625],\n",
      "                                  5: [0.125, 0.125, 0.125],\n",
      "                                  6: [0.0, 0.0, 0.5],\n",
      "                                  7: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '.2.',\n",
      "                                 3: '2..',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1',\n",
      "                                 6: '222',\n",
      "                                 7: '222'},\n",
      "            'Wyckoff letter': {   0: 'h',\n",
      "                                  1: 'g',\n",
      "                                  2: 'f',\n",
      "                                  3: 'e',\n",
      "                                  4: 'd',\n",
      "                                  5: 'c',\n",
      "                                  6: 'b',\n",
      "                                  7: 'a'}},\n",
      "    71: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 4,\n",
      "                                11: 2,\n",
      "                                12: 2,\n",
      "                                13: 2,\n",
      "                                14: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: ['x', 0.0, 'z'],\n",
      "                                  3: [0.0, 'y', 'z'],\n",
      "                                  4: [0.25, 0.25, 0.25],\n",
      "                                  5: [0.5, 0.0, 'z'],\n",
      "                                  6: [0.0, 0.0, 'z'],\n",
      "                                  7: [0.0, 'y', 0.5],\n",
      "                                  8: [0.0, 'y', 0.0],\n",
      "                                  9: ['x', 0.5, 0.0],\n",
      "                                  10: ['x', 0.0, 0.0],\n",
      "                                  11: [0.5, 0.0, 0.5],\n",
      "                                  12: [0.5, 0.5, 0.0],\n",
      "                                  13: [0.0, 0.5, 0.5],\n",
      "                                  14: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '.m.',\n",
      "                                 3: 'm..',\n",
      "                                 4: '-1',\n",
      "                                 5: 'mm2',\n",
      "                                 6: 'mm2',\n",
      "                                 7: 'm2m',\n",
      "                                 8: 'm2m',\n",
      "                                 9: '2mm',\n",
      "                                 10: '2mm',\n",
      "                                 11: 'mmm',\n",
      "                                 12: 'mmm',\n",
      "                                 13: 'mmm',\n",
      "                                 14: 'mmm'},\n",
      "            'Wyckoff letter': {   0: 'o',\n",
      "                                  1: 'n',\n",
      "                                  2: 'm',\n",
      "                                  3: 'l',\n",
      "                                  4: 'k',\n",
      "                                  5: 'j',\n",
      "                                  6: 'i',\n",
      "                                  7: 'h',\n",
      "                                  8: 'g',\n",
      "                                  9: 'f',\n",
      "                                  10: 'e',\n",
      "                                  11: 'd',\n",
      "                                  12: 'c',\n",
      "                                  13: 'b',\n",
      "                                  14: 'a'}},\n",
      "    72: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 8,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z'],\n",
      "                                  4: [0.0, 'y', 0.25],\n",
      "                                  5: ['x', 0.0, 0.25],\n",
      "                                  6: [0.25, 0.25, 0.25],\n",
      "                                  7: [0.5, 0.0, 0.0],\n",
      "                                  8: [0.0, 0.0, 0.0],\n",
      "                                  9: [0.5, 0.0, 0.25],\n",
      "                                  10: [0.0, 0.0, 0.25]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..m',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '.2.',\n",
      "                                 5: '2..',\n",
      "                                 6: '-1',\n",
      "                                 7: '..2/m',\n",
      "                                 8: '..2/m',\n",
      "                                 9: '222',\n",
      "                                 10: '222'},\n",
      "            'Wyckoff letter': {   0: 'k',\n",
      "                                  1: 'j',\n",
      "                                  2: 'i',\n",
      "                                  3: 'h',\n",
      "                                  4: 'g',\n",
      "                                  5: 'f',\n",
      "                                  6: 'e',\n",
      "                                  7: 'd',\n",
      "                                  8: 'c',\n",
      "                                  9: 'b',\n",
      "                                  10: 'a'}},\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "    73: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 8, 5: 8},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.25, 'z'],\n",
      "                                  2: [0.25, 'y', 0.0],\n",
      "                                  3: ['x', 0.0, 0.25],\n",
      "                                  4: [0.25, 0.25, 0.25],\n",
      "                                  5: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '.2.',\n",
      "                                 3: '2..',\n",
      "                                 4: '-1',\n",
      "                                 5: '-1'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    74: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 'z'],\n",
      "                                  2: [0.0, 'y', 'z'],\n",
      "                                  3: [0.25, 'y', 0.25],\n",
      "                                  4: ['x', 0.0, 0.0],\n",
      "                                  5: [0.0, 0.25, 'z'],\n",
      "                                  6: [0.25, 0.25, 0.75],\n",
      "                                  7: [0.25, 0.25, 0.25],\n",
      "                                  8: [0.0, 0.0, 0.5],\n",
      "                                  9: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '.m.',\n",
      "                                 2: 'm..',\n",
      "                                 3: '.2.',\n",
      "                                 4: '2..',\n",
      "                                 5: 'mm2',\n",
      "                                 6: '.2/m.',\n",
      "                                 7: '.2/m.',\n",
      "                                 8: '2/m..',\n",
      "                                 9: '2/m..'},\n",
      "            'Wyckoff letter': {   0: 'j',\n",
      "                                  1: 'i',\n",
      "                                  2: 'h',\n",
      "                                  3: 'g',\n",
      "                                  4: 'f',\n",
      "                                  5: 'e',\n",
      "                                  6: 'd',\n",
      "                                  7: 'c',\n",
      "                                  8: 'b',\n",
      "                                  9: 'a'}},\n",
      "    75: {   'Multiplicity': {   0: 4, 1: 2, 2: 1, 3: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.5, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '2..', 2: '4..', 3: '4..'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    76: {   'Multiplicity': {   0: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1},\n",
      "            'Wyckoff letter': {   0: 'a'}},\n",
      "    77: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.5, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '2..', 2: '2..', 3: '2..'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    78: {   'Multiplicity': {   0: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z']},\n",
      "            'Site symmetry': {   0: 1},\n",
      "            'Wyckoff letter': {   0: 'a'}},\n",
      "    79: {   'Multiplicity': {   0: 8, 1: 4, 2: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '2..', 2: '4..'},\n",
      "            'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    80: {   'Multiplicity': {   0: 8, 1: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1, 1: '2..'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    81: {   'Multiplicity': {   0: 4, 1: 2, 2: 2, 3: 2, 4: 1, 5: 1, 6: 1, 7: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.5, 0.5, 'z'],\n",
      "                                  3: [0.0, 0.0, 'z'],\n",
      "                                  4: [0.5, 0.5, 0.5],\n",
      "                                  5: [0.5, 0.5, 0.0],\n",
      "                                  6: [0.0, 0.0, 0.5],\n",
      "                                  7: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2..',\n",
      "                                 2: '2..',\n",
      "                                 3: '2..',\n",
      "                                 4: '-4..',\n",
      "                                 5: '-4..',\n",
      "                                 6: '-4..',\n",
      "                                 7: '-4..'},\n",
      "            'Wyckoff letter': {   0: 'h',\n",
      "                                  1: 'g',\n",
      "                                  2: 'f',\n",
      "                                  3: 'e',\n",
      "                                  4: 'd',\n",
      "                                  5: 'c',\n",
      "                                  6: 'b',\n",
      "                                  7: 'a'}},\n",
      "    82: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2, 4: 2, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.5, 'z'],\n",
      "                                  2: [0.0, 0.0, 'z'],\n",
      "                                  3: [0.0, 0.5, 0.75],\n",
      "                                  4: [0.0, 0.5, 0.25],\n",
      "                                  5: [0.0, 0.0, 0.5],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2..',\n",
      "                                 2: '2..',\n",
      "                                 3: '-4..',\n",
      "                                 4: '-4..',\n",
      "                                 5: '-4..',\n",
      "                                 6: '-4..'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    83: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 2,\n",
      "                                5: 2,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 1,\n",
      "                                9: 1,\n",
      "                                10: 1,\n",
      "                                11: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.5],\n",
      "                                  2: ['x', 'y', 0.0],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.5, 0.5, 'z'],\n",
      "                                  5: [0.0, 0.0, 'z'],\n",
      "                                  6: [0.0, 0.5, 0.5],\n",
      "                                  7: [0.0, 0.5, 0.0],\n",
      "                                  8: [0.5, 0.5, 0.5],\n",
      "                                  9: [0.5, 0.5, 0.0],\n",
      "                                  10: [0.0, 0.0, 0.5],\n",
      "                                  11: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: 'm..',\n",
      "                                 3: '2..',\n",
      "                                 4: '4..',\n",
      "                                 5: '4..',\n",
      "                                 6: '2/m..',\n",
      "                                 7: '2/m..',\n",
      "                                 8: '4/m..',\n",
      "                                 9: '4/m..',\n",
      "                                 10: '4/m..',\n",
      "                                 11: '4/m..'},\n",
      "            'Wyckoff letter': {   0: 'l',\n",
      "                                  1: 'k',\n",
      "                                  2: 'j',\n",
      "                                  3: 'i',\n",
      "                                  4: 'h',\n",
      "                                  5: 'g',\n",
      "                                  6: 'f',\n",
      "                                  7: 'e',\n",
      "                                  8: 'd',\n",
      "                                  9: 'c',\n",
      "                                  10: 'b',\n",
      "                                  11: 'a'}},\n",
      "    84: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 2,\n",
      "                                6: 2,\n",
      "                                7: 2,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.5, 0.5, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.5, 0.5, 0.25],\n",
      "                                  6: [0.0, 0.0, 0.25],\n",
      "                                  7: [0.0, 0.5, 0.5],\n",
      "                                  8: [0.0, 0.5, 0.0],\n",
      "                                  9: [0.5, 0.5, 0.0],\n",
      "                                  10: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: '2..',\n",
      "                                 3: '2..',\n",
      "                                 4: '2..',\n",
      "                                 5: '-4..',\n",
      "                                 6: '-4..',\n",
      "                                 7: '2/m..',\n",
      "                                 8: '2/m..',\n",
      "                                 9: '2/m..',\n",
      "                                 10: '2/m..'},\n",
      "            'Wyckoff letter': {   0: 'k',\n",
      "                                  1: 'j',\n",
      "                                  2: 'i',\n",
      "                                  3: 'h',\n",
      "                                  4: 'g',\n",
      "                                  5: 'f',\n",
      "                                  6: 'e',\n",
      "                                  7: 'd',\n",
      "                                  8: 'c',\n",
      "                                  9: 'b',\n",
      "                                  10: 'a'}},\n",
      "    85: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 2, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.0, 'z'],\n",
      "                                  2: [0.25, 0.25, 0.5],\n",
      "                                  3: [0.25, 0.25, 0.0],\n",
      "                                  4: [0.0, 0.5, 'z'],\n",
      "                                  5: [0.0, 0.0, 0.5],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2..',\n",
      "                                 2: '-1',\n",
      "                                 3: '-1',\n",
      "                                 4: '4..',\n",
      "                                 5: '-4..',\n",
      "                                 6: '-4..'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    86: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.0, 'z'],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.25, 0.25, 0.75],\n",
      "                                  4: [0.25, 0.25, 0.25],\n",
      "                                  5: [0.0, 0.0, 0.5],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2..',\n",
      "                                 2: '2..',\n",
      "                                 3: '-1',\n",
      "                                 4: '-1',\n",
      "                                 5: '-4..',\n",
      "                                 6: '-4..'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    87: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 2,\n",
      "                                8: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'y', 0.0],\n",
      "                                  2: [0.0, 0.5, 'z'],\n",
      "                                  3: [0.25, 0.25, 0.25],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.0, 0.5, 0.25],\n",
      "                                  6: [0.0, 0.5, 0.0],\n",
      "                                  7: [0.0, 0.0, 0.5],\n",
      "                                  8: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: 'm..',\n",
      "                                 2: '2..',\n",
      "                                 3: '-1',\n",
      "                                 4: '4..',\n",
      "                                 5: '-4..',\n",
      "                                 6: '2/m..',\n",
      "                                 7: '4/m..',\n",
      "                                 8: '4/m..'},\n",
      "            'Wyckoff letter': {   0: 'i',\n",
      "                                  1: 'h',\n",
      "                                  2: 'g',\n",
      "                                  3: 'f',\n",
      "                                  4: 'e',\n",
      "                                  5: 'd',\n",
      "                                  6: 'c',\n",
      "                                  7: 'b',\n",
      "                                  8: 'a'}},\n",
      "    88: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 4, 5: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: [0.0, 0.0, 'z'],\n",
      "                                  2: [0.0, 0.25, 0.625],\n",
      "                                  3: [0.0, 0.25, 0.125],\n",
      "                                  4: [0.0, 0.0, 0.5],\n",
      "                                  5: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '2..',\n",
      "                                 2: '-1',\n",
      "                                 3: '-1',\n",
      "                                 4: '-4..',\n",
      "                                 5: '-4..'},\n",
      "            'Wyckoff letter': {   0: 'f',\n",
      "                                  1: 'e',\n",
      "                                  2: 'd',\n",
      "                                  3: 'c',\n",
      "                                  4: 'b',\n",
      "                                  5: 'a'}},\n",
      "    89: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 2,\n",
      "                                9: 2,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 1,\n",
      "                                13: 1,\n",
      "                                14: 1,\n",
      "                                15: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.5, 0.0],\n",
      "                                  2: ['x', 0.0, 0.5],\n",
      "                                  3: ['x', 0.5, 0.5],\n",
      "                                  4: ['x', 0.0, 0.0],\n",
      "                                  5: ['x', 'x', 0.5],\n",
      "                                  6: ['x', 'x', 0.0],\n",
      "                                  7: [0.0, 0.5, 'z'],\n",
      "                                  8: [0.5, 0.5, 'z'],\n",
      "                                  9: [0.0, 0.0, 'z'],\n",
      "                                  10: [0.5, 0.0, 0.5],\n",
      "                                  11: [0.5, 0.0, 0.0],\n",
      "                                  12: [0.5, 0.5, 0.5],\n",
      "                                  13: [0.5, 0.5, 0.0],\n",
      "                                  14: [0.0, 0.0, 0.5],\n",
      "                                  15: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '.2.',\n",
      "                                 2: '.2.',\n",
      "                                 3: '.2.',\n",
      "                                 4: '.2.',\n",
      "                                 5: '..2',\n",
      "                                 6: '..2',\n",
      "                                 7: '2..',\n",
      "                                 8: '4..',\n",
      "                                 9: '4..',\n",
      "                                 10: '222.',\n",
      "                                 11: '222.',\n",
      "                                 12: '422',\n",
      "                                 13: '422',\n",
      "                                 14: '422',\n",
      "                                 15: '422'},\n",
      "            'Wyckoff letter': {   0: 'p',\n",
      "                                  1: 'o',\n",
      "                                  2: 'n',\n",
      "                                  3: 'm',\n",
      "                                  4: 'l',\n",
      "                                  5: 'k',\n",
      "                                  6: 'j',\n",
      "                                  7: 'i',\n",
      "                                  8: 'h',\n",
      "                                  9: 'g',\n",
      "                                  10: 'f',\n",
      "                                  11: 'e',\n",
      "                                  12: 'd',\n",
      "                                  13: 'c',\n",
      "                                  14: 'b',\n",
      "                                  15: 'a'}},\n",
      "    90: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 2, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'x', 0.5],\n",
      "                                  2: ['x', 'x', 0.0],\n",
      "                                  3: [0.0, 0.0, 'z'],\n",
      "                                  4: [0.0, 0.5, 'z'],\n",
      "                                  5: [0.0, 0.0, 0.5],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '2..',\n",
      "                                 4: '4..',\n",
      "                                 5: '2.22',\n",
      "                                 6: '2.22'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    91: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'x', 0.375],\n",
      "                                  2: [0.5, 'y', 0.0],\n",
      "                                  3: [0.0, 'y', 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '.2.', 3: '.2.'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    92: {   'Multiplicity': {   0: 8, 1: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: ['x', 'x', 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '..2'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    93: {   'Multiplicity': {   0: 8,\n",
      "                                1: 4,\n",
      "                                2: 4,\n",
      "                                3: 4,\n",
      "                                4: 4,\n",
      "                                5: 4,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 4,\n",
      "                                10: 2,\n",
      "                                11: 2,\n",
      "                                12: 2,\n",
      "                                13: 2,\n",
      "                                14: 2,\n",
      "                                15: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'x', 0.75],\n",
      "                                  2: ['x', 'x', 0.25],\n",
      "                                  3: ['x', 0.5, 0.0],\n",
      "                                  4: ['x', 0.0, 0.5],\n",
      "                                  5: ['x', 0.5, 0.5],\n",
      "                                  6: ['x', 0.0, 0.0],\n",
      "                                  7: [0.0, 0.5, 'z'],\n",
      "                                  8: [0.5, 0.5, 'z'],\n",
      "                                  9: [0.0, 0.0, 'z'],\n",
      "                                  10: [0.5, 0.5, 0.25],\n",
      "                                  11: [0.0, 0.0, 0.25],\n",
      "                                  12: [0.0, 0.5, 0.5],\n",
      "                                  13: [0.0, 0.5, 0.0],\n",
      "                                  14: [0.5, 0.5, 0.0],\n",
      "                                  15: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '.2.',\n",
      "                                 4: '.2.',\n",
      "                                 5: '.2.',\n",
      "                                 6: '.2.',\n",
      "                                 7: '2..',\n",
      "                                 8: '2..',\n",
      "                                 9: '2..',\n",
      "                                 10: '2.22',\n",
      "                                 11: '2.22',\n",
      "                                 12: '222.',\n",
      "                                 13: '222.',\n",
      "                                 14: '222.',\n",
      "                                 15: '222.'},\n",
      "            'Wyckoff letter': {   0: 'p',\n",
      "                                  1: 'o',\n",
      "                                  2: 'n',\n",
      "                                  3: 'm',\n",
      "                                  4: 'l',\n",
      "                                  5: 'k',\n",
      "                                  6: 'j',\n",
      "                                  7: 'i',\n",
      "                                  8: 'h',\n",
      "                                  9: 'g',\n",
      "                                  10: 'f',\n",
      "                                  11: 'e',\n",
      "                                  12: 'd',\n",
      "                                  13: 'c',\n",
      "                                  14: 'b',\n",
      "                                  15: 'a'}},\n",
      "    94: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 4, 5: 2, 6: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'x', 0.5],\n",
      "                                  2: ['x', 'x', 0.0],\n",
      "                                  3: [0.0, 0.5, 'z'],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.0, 0.0, 0.5],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '..2',\n",
      "                                 3: '2..',\n",
      "                                 4: '2..',\n",
      "                                 5: '2.22',\n",
      "                                 6: '2.22'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    95: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'x', 0.625],\n",
      "                                  2: [0.5, 'y', 0.0],\n",
      "                                  3: [0.0, 'y', 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '..2', 2: '.2.', 3: '.2.'},\n",
      "            'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    96: {   'Multiplicity': {   0: 8, 1: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'], 1: ['x', 'x', 0.0]},\n",
      "            'Site symmetry': {   0: 1, 1: '..2'},\n",
      "            'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    97: {   'Multiplicity': {   0: 16,\n",
      "                                1: 8,\n",
      "                                2: 8,\n",
      "                                3: 8,\n",
      "                                4: 8,\n",
      "                                5: 8,\n",
      "                                6: 4,\n",
      "                                7: 4,\n",
      "                                8: 4,\n",
      "                                9: 2,\n",
      "                                10: 2},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 'x+0.5', 0.25],\n",
      "                                  2: ['x', 0.0, 0.5],\n",
      "                                  3: ['x', 0.0, 0.0],\n",
      "                                  4: ['x', 'x', 0.0],\n",
      "                                  5: [0.0, 0.5, 'z'],\n",
      "                                  6: [0.0, 0.0, 'z'],\n",
      "                                  7: [0.0, 0.5, 0.25],\n",
      "                                  8: [0.0, 0.5, 0.0],\n",
      "                                  9: [0.0, 0.0, 0.5],\n",
      "                                  10: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '..2',\n",
      "                                 2: '.2.',\n",
      "                                 3: '.2.',\n",
      "                                 4: '..2',\n",
      "                                 5: '2..',\n",
      "                                 6: '4..',\n",
      "                                 7: '2.22',\n",
      "                                 8: '222.',\n",
      "                                 9: '422',\n",
      "                                 10: '422'},\n",
      "            'Wyckoff letter': {   0: 'k',\n",
      "                                  1: 'j',\n",
      "                                  2: 'i',\n",
      "                                  3: 'h',\n",
      "                                  4: 'g',\n",
      "                                  5: 'f',\n",
      "                                  6: 'e',\n",
      "                                  7: 'd',\n",
      "                                  8: 'c',\n",
      "                                  9: 'b',\n",
      "                                  10: 'a'}},\n",
      "    98: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 8, 5: 4, 6: 4},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.25, 0.125],\n",
      "                                  2: ['-x', 'x', 0.0],\n",
      "                                  3: ['x', 'x', 0.0],\n",
      "                                  4: [0.0, 0.0, 'z'],\n",
      "                                  5: [0.0, 0.0, 0.5],\n",
      "                                  6: [0.0, 0.0, 0.0]},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '.2.',\n",
      "                                 2: '..2',\n",
      "                                 3: '..2',\n",
      "                                 4: '2..',\n",
      "                                 5: '2.22',\n",
      "                                 6: '2.22'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    99: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 4, 4: 2, 5: 1, 6: 1},\n",
      "            'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                  1: ['x', 0.5, 'z'],\n",
      "                                  2: ['x', 0.0, 'z'],\n",
      "                                  3: ['x', 'x', 'z'],\n",
      "                                  4: [0.5, 0.0, 'z'],\n",
      "                                  5: [0.5, 0.5, 'z'],\n",
      "                                  6: [0.0, 0.0, 'z']},\n",
      "            'Site symmetry': {   0: 1,\n",
      "                                 1: '.m.',\n",
      "                                 2: '.m.',\n",
      "                                 3: '..m',\n",
      "                                 4: '2mm.',\n",
      "                                 5: '4mm',\n",
      "                                 6: '4mm'},\n",
      "            'Wyckoff letter': {   0: 'g',\n",
      "                                  1: 'f',\n",
      "                                  2: 'e',\n",
      "                                  3: 'd',\n",
      "                                  4: 'c',\n",
      "                                  5: 'b',\n",
      "                                  6: 'a'}},\n",
      "    100: {   'Multiplicity': {   0: 8, 1: 4, 2: 2, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: [0.5, 0.0, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '..m', 2: '2.mm', 3: '4..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    101: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2, 4: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.0, 0.5, 'z'],\n",
      "                                   3: [0.5, 0.5, 'z'],\n",
      "                                   4: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2..',\n",
      "                                  3: '2.mm',\n",
      "                                  4: '2.mm'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    102: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.0, 0.5, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '..m', 2: '2..', 3: '2.mm'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    103: {   'Multiplicity': {   0: 8, 1: 4, 2: 2, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: [0.5, 0.5, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '4..', 3: '4..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    104: {   'Multiplicity': {   0: 8, 1: 4, 2: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '4..'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    105: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2, 4: 2, 5: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.5, 'z'],\n",
      "                                   2: ['x', 0.0, 'z'],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: [0.5, 0.5, 'z'],\n",
      "                                   5: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '.m.',\n",
      "                                  3: '2mm.',\n",
      "                                  4: '2mm.',\n",
      "                                  5: '2mm.'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    106: {   'Multiplicity': {   0: 8, 1: 4, 2: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '2..'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    107: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 4, 4: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 'z'],\n",
      "                                   2: ['x', 'x', 'z'],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '.m.', 2: '..m', 3: '2mm.', 4: '4mm'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    108: {   'Multiplicity': {   0: 16, 1: 8, 2: 4, 3: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: [0.5, 0.0, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '..m', 2: '2.mm', 3: '4..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    109: {   'Multiplicity': {   0: 16, 1: 8, 2: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '.m.', 2: '2mm.'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    110: {   'Multiplicity': {   0: 16, 1: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..'},\n",
      "             'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    111: {   'Multiplicity': {   0: 8,\n",
      "                                 1: 4,\n",
      "                                 2: 4,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 2,\n",
      "                                 11: 1,\n",
      "                                 12: 1,\n",
      "                                 13: 1,\n",
      "                                 14: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.0, 0.5, 'z'],\n",
      "                                   3: ['x', 0.5, 0.0],\n",
      "                                   4: ['x', 0.0, 0.5],\n",
      "                                   5: ['x', 0.5, 0.5],\n",
      "                                   6: ['x', 0.0, 0.0],\n",
      "                                   7: [0.5, 0.5, 'z'],\n",
      "                                   8: [0.0, 0.0, 'z'],\n",
      "                                   9: [0.5, 0.0, 0.5],\n",
      "                                   10: [0.5, 0.0, 0.0],\n",
      "                                   11: [0.5, 0.5, 0.0],\n",
      "                                   12: [0.0, 0.0, 0.5],\n",
      "                                   13: [0.5, 0.5, 0.5],\n",
      "                                   14: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2..',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2.',\n",
      "                                  5: '.2.',\n",
      "                                  6: '.2.',\n",
      "                                  7: '2.mm',\n",
      "                                  8: '2.mm',\n",
      "                                  9: '222.',\n",
      "                                  10: '222.',\n",
      "                                  11: '-42m',\n",
      "                                  12: '-42m',\n",
      "                                  13: '-42m',\n",
      "                                  14: '-42m'},\n",
      "             'Wyckoff letter': {   0: 'o',\n",
      "                                   1: 'n',\n",
      "                                   2: 'm',\n",
      "                                   3: 'l',\n",
      "                                   4: 'k',\n",
      "                                   5: 'j',\n",
      "                                   6: 'i',\n",
      "                                   7: 'h',\n",
      "                                   8: 'g',\n",
      "                                   9: 'f',\n",
      "                                   10: 'e',\n",
      "                                   11: 'd',\n",
      "                                   12: 'c',\n",
      "                                   13: 'b',\n",
      "                                   14: 'a'}},\n",
      "    112: {   'Multiplicity': {   0: 8,\n",
      "                                 1: 4,\n",
      "                                 2: 4,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 2,\n",
      "                                 11: 2,\n",
      "                                 12: 2,\n",
      "                                 13: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: [0.5, 0.5, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: [0.0, 'y', 0.25],\n",
      "                                   5: ['x', 0.5, 0.25],\n",
      "                                   6: [0.5, 'y', 0.25],\n",
      "                                   7: ['x', 0.0, 0.25],\n",
      "                                   8: [0.5, 0.5, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.0],\n",
      "                                   10: [0.0, 0.5, 0.25],\n",
      "                                   11: [0.5, 0.5, 0.25],\n",
      "                                   12: [0.5, 0.0, 0.25],\n",
      "                                   13: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '2..',\n",
      "                                  4: '.2.',\n",
      "                                  5: '.2.',\n",
      "                                  6: '.2.',\n",
      "                                  7: '.2.',\n",
      "                                  8: '-4..',\n",
      "                                  9: '-4..',\n",
      "                                  10: '222.',\n",
      "                                  11: '222.',\n",
      "                                  12: '222.',\n",
      "                                  13: '222.'},\n",
      "             'Wyckoff letter': {   0: 'n',\n",
      "                                   1: 'm',\n",
      "                                   2: 'l',\n",
      "                                   3: 'k',\n",
      "                                   4: 'j',\n",
      "                                   5: 'i',\n",
      "                                   6: 'h',\n",
      "                                   7: 'g',\n",
      "                                   8: 'f',\n",
      "                                   9: 'e',\n",
      "                                   10: 'd',\n",
      "                                   11: 'c',\n",
      "                                   12: 'b',\n",
      "                                   13: 'a'}},\n",
      "    113: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2, 4: 2, 5: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: [0.0, 0.0, 'z'],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: [0.0, 0.0, 0.5],\n",
      "                                   5: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2..',\n",
      "                                  3: '2.mm',\n",
      "                                  4: '-4..',\n",
      "                                  5: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    114: {   'Multiplicity': {   0: 8, 1: 4, 2: 4, 3: 2, 4: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: [0.0, 0.0, 'z'],\n",
      "                                   3: [0.0, 0.0, 0.5],\n",
      "                                   4: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '-4..',\n",
      "                                  4: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    115: {   'Multiplicity': {   0: 8,\n",
      "                                 1: 4,\n",
      "                                 2: 4,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 1,\n",
      "                                 9: 1,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.5, 'z'],\n",
      "                                   2: ['x', 0.0, 'z'],\n",
      "                                   3: ['x', 'x', 0.5],\n",
      "                                   4: ['x', 'x', 0.0],\n",
      "                                   5: [0.0, 0.5, 'z'],\n",
      "                                   6: [0.5, 0.5, 'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.0, 0.0, 0.5],\n",
      "                                   9: [0.5, 0.5, 0.5],\n",
      "                                   10: [0.5, 0.5, 0.0],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '.m.',\n",
      "                                  3: '..2',\n",
      "                                  4: '..2',\n",
      "                                  5: '2mm.',\n",
      "                                  6: '2mm.',\n",
      "                                  7: '2mm.',\n",
      "                                  8: '-4m2',\n",
      "                                  9: '-4m2',\n",
      "                                  10: '-4m2',\n",
      "                                  11: '-4m2'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    116: {   'Multiplicity': {   0: 8,\n",
      "                                 1: 4,\n",
      "                                 2: 4,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: [0.5, 0.5, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: ['x', 'x', 0.75],\n",
      "                                   5: ['x', 'x', 0.25],\n",
      "                                   6: [0.5, 0.5, 0.0],\n",
      "                                   7: [0.0, 0.0, 0.0],\n",
      "                                   8: [0.5, 0.5, 0.25],\n",
      "                                   9: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '2..',\n",
      "                                  4: '..2',\n",
      "                                  5: '..2',\n",
      "                                  6: '-4..',\n",
      "                                  7: '-4..',\n",
      "                                  8: '2.22',\n",
      "                                  9: '2.22'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    117: {   'Multiplicity': {   0: 8,\n",
      "                                 1: 4,\n",
      "                                 2: 4,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 0.5],\n",
      "                                   2: ['x', 'x+0.5', 0.0],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.5, 0.5],\n",
      "                                   6: [0.0, 0.5, 0.0],\n",
      "                                   7: [0.0, 0.0, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '2..',\n",
      "                                  5: '2.22',\n",
      "                                  6: '2.22',\n",
      "                                  7: '-4..',\n",
      "                                  8: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    118: {   'Multiplicity': {   0: 8,\n",
      "                                 1: 4,\n",
      "                                 2: 4,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 0.5, 'z'],\n",
      "                                   2: ['x', 'x+0.5', 0.25],\n",
      "                                   3: ['x', '-x+0.5', 0.25],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.5, 0.75],\n",
      "                                   6: [0.0, 0.5, 0.25],\n",
      "                                   7: [0.0, 0.0, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '2..',\n",
      "                                  5: '2.22',\n",
      "                                  6: '2.22',\n",
      "                                  7: '-4..',\n",
      "                                  8: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    119: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 'z'],\n",
      "                                   2: ['x', 'x+0.5', 0.25],\n",
      "                                   3: ['x', 'x', 0.0],\n",
      "                                   4: [0.0, 0.5, 'z'],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [0.0, 0.5, 0.75],\n",
      "                                   7: [0.0, 0.5, 0.25],\n",
      "                                   8: [0.0, 0.0, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '2mm.',\n",
      "                                  5: '2mm.',\n",
      "                                  6: '-4m2',\n",
      "                                  7: '-4m2',\n",
      "                                  8: '-4m2',\n",
      "                                  9: '-4m2'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    120: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 0.0],\n",
      "                                   2: [0.0, 0.5, 'z'],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: ['x', 'x', 0.25],\n",
      "                                   5: [0.0, 0.5, 0.0],\n",
      "                                   6: [0.0, 0.5, 0.25],\n",
      "                                   7: [0.0, 0.0, 0.0],\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                                   8: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '2..',\n",
      "                                  3: '2..',\n",
      "                                  4: '..2',\n",
      "                                  5: '2.22',\n",
      "                                  6: '-4..',\n",
      "                                  7: '-4..',\n",
      "                                  8: '2.22'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    121: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 2,\n",
      "                                 9: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.0, 0.5, 'z'],\n",
      "                                   3: ['x', 0.0, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [0.0, 0.5, 0.25],\n",
      "                                   7: [0.0, 0.5, 0.0],\n",
      "                                   8: [0.0, 0.0, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2..',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2.',\n",
      "                                  5: '2.mm',\n",
      "                                  6: '-4..',\n",
      "                                  7: '222.',\n",
      "                                  8: '-42m',\n",
      "                                  9: '-42m'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    122: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 4, 4: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.25, 0.125],\n",
      "                                   2: [0.0, 0.0, 'z'],\n",
      "                                   3: [0.0, 0.0, 0.5],\n",
      "                                   4: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.2.',\n",
      "                                  2: '2..',\n",
      "                                  3: '-4..',\n",
      "                                  4: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    123: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 4,\n",
      "                                 13: 2,\n",
      "                                 14: 2,\n",
      "                                 15: 2,\n",
      "                                 16: 2,\n",
      "                                 17: 1,\n",
      "                                 18: 1,\n",
      "                                 19: 1,\n",
      "                                 20: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.5, 'z'],\n",
      "                                   2: ['x', 0.0, 'z'],\n",
      "                                   3: ['x', 'x', 'z'],\n",
      "                                   4: ['x', 'y', 0.5],\n",
      "                                   5: ['x', 'y', 0.0],\n",
      "                                   6: ['x', 0.5, 0.5],\n",
      "                                   7: ['x', 0.5, 0.0],\n",
      "                                   8: ['x', 0.0, 0.5],\n",
      "                                   9: ['x', 0.0, 0.0],\n",
      "                                   10: ['x', 'x', 0.5],\n",
      "                                   11: ['x', 'x', 0.0],\n",
      "                                   12: [0.0, 0.5, 'z'],\n",
      "                                   13: [0.5, 0.5, 'z'],\n",
      "                                   14: [0.0, 0.0, 'z'],\n",
      "                                   15: [0.0, 0.5, 0.0],\n",
      "                                   16: [0.0, 0.5, 0.5],\n",
      "                                   17: [0.5, 0.5, 0.5],\n",
      "                                   18: [0.5, 0.5, 0.0],\n",
      "                                   19: [0.0, 0.0, 0.5],\n",
      "                                   20: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '.m.',\n",
      "                                  3: '..m',\n",
      "                                  4: 'm..',\n",
      "                                  5: 'm..',\n",
      "                                  6: 'm2m.',\n",
      "                                  7: 'm2m.',\n",
      "                                  8: 'm2m.',\n",
      "                                  9: 'm2m.',\n",
      "                                  10: 'm.2m',\n",
      "                                  11: 'm.2m',\n",
      "                                  12: '2mm.',\n",
      "                                  13: '4mm',\n",
      "                                  14: '4mm',\n",
      "                                  15: 'mmm.',\n",
      "                                  16: 'mmm.',\n",
      "                                  17: '4/mmm',\n",
      "                                  18: '4/mmm',\n",
      "                                  19: '4/mmm',\n",
      "                                  20: '4/mmm'},\n",
      "             'Wyckoff letter': {   0: 'u',\n",
      "                                   1: 't',\n",
      "                                   2: 's',\n",
      "                                   3: 'r',\n",
      "                                   4: 'q',\n",
      "                                   5: 'p',\n",
      "                                   6: 'o',\n",
      "                                   7: 'n',\n",
      "                                   8: 'm',\n",
      "                                   9: 'l',\n",
      "                                   10: 'k',\n",
      "                                   11: 'j',\n",
      "                                   12: 'i',\n",
      "                                   13: 'h',\n",
      "                                   14: 'g',\n",
      "                                   15: 'f',\n",
      "                                   16: 'e',\n",
      "                                   17: 'd',\n",
      "                                   18: 'c',\n",
      "                                   19: 'b',\n",
      "                                   20: 'a'}},\n",
      "    124: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 2,\n",
      "                                 11: 2,\n",
      "                                 12: 2,\n",
      "                                 13: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.0],\n",
      "                                   2: ['x', 0.5, 0.25],\n",
      "                                   3: ['x', 0.0, 0.25],\n",
      "                                   4: ['x', 'x', 0.25],\n",
      "                                   5: [0.0, 0.5, 'z'],\n",
      "                                   6: [0.5, 0.5, 'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.0, 0.5, 0.25],\n",
      "                                   9: [0.0, 0.5, 0.0],\n",
      "                                   10: [0.5, 0.5, 0.0],\n",
      "                                   11: [0.5, 0.5, 0.25],\n",
      "                                   12: [0.0, 0.0, 0.0],\n",
      "                                   13: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '.2.',\n",
      "                                  3: '.2.',\n",
      "                                  4: '..2',\n",
      "                                  5: '2..',\n",
      "                                  6: '4..',\n",
      "                                  7: '4..',\n",
      "                                  8: '222.',\n",
      "                                  9: '2/m..',\n",
      "                                  10: '4/m..',\n",
      "                                  11: '422',\n",
      "                                  12: '4/m..',\n",
      "                                  13: '422'},\n",
      "             'Wyckoff letter': {   0: 'n',\n",
      "                                   1: 'm',\n",
      "                                   2: 'l',\n",
      "                                   3: 'k',\n",
      "                                   4: 'j',\n",
      "                                   5: 'i',\n",
      "                                   6: 'h',\n",
      "                                   7: 'g',\n",
      "                                   8: 'f',\n",
      "                                   9: 'e',\n",
      "                                   10: 'd',\n",
      "                                   11: 'c',\n",
      "                                   12: 'b',\n",
      "                                   13: 'a'}},\n",
      "    125: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 2,\n",
      "                                 11: 2,\n",
      "                                 12: 2,\n",
      "                                 13: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: ['x', 0.0, 0.5],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: ['x', 'x', 0.5],\n",
      "                                   5: ['x', 'x', 0.0],\n",
      "                                   6: [0.0, 0.5, 'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.25, 0.25, 0.5],\n",
      "                                   9: [0.25, 0.25, 0.0],\n",
      "                                   10: [0.0, 0.5, 0.5],\n",
      "                                   11: [0.0, 0.5, 0.0],\n",
      "                                   12: [0.0, 0.0, 0.5],\n",
      "                                   13: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '.2.',\n",
      "                                  3: '.2.',\n",
      "                                  4: '..2',\n",
      "                                  5: '..2',\n",
      "                                  6: '2.mm',\n",
      "                                  7: '4..',\n",
      "                                  8: '..2/m',\n",
      "                                  9: '..2/m',\n",
      "                                  10: '-42m',\n",
      "                                  11: '-42m',\n",
      "                                  12: '422',\n",
      "                                  13: '422'},\n",
      "             'Wyckoff letter': {   0: 'n',\n",
      "                                   1: 'm',\n",
      "                                   2: 'l',\n",
      "                                   3: 'k',\n",
      "                                   4: 'j',\n",
      "                                   5: 'i',\n",
      "                                   6: 'h',\n",
      "                                   7: 'g',\n",
      "                                   8: 'f',\n",
      "                                   9: 'e',\n",
      "                                   10: 'd',\n",
      "                                   11: 'c',\n",
      "                                   12: 'b',\n",
      "                                   13: 'a'}},\n",
      "    126: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 2,\n",
      "                                 10: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.5],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 0.0],\n",
      "                                   4: [0.5, 0.0, 'z'],\n",
      "                                   5: [0.25, 0.25, 0.25],\n",
      "                                   6: [0.0, 0.0, 'z'],\n",
      "                                   7: [0.5, 0.0, 0.25],\n",
      "                                   8: [0.5, 0.0, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.2.',\n",
      "                                  2: '.2.',\n",
      "                                  3: '..2',\n",
      "                                  4: '2..',\n",
      "                                  5: '-1',\n",
      "                                  6: '4..',\n",
      "                                  7: '-4..',\n",
      "                                  8: '222.',\n",
      "                                  9: '422',\n",
      "                                  10: '422'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    127: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 2,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: ['x', 'y', 0.5],\n",
      "                                   3: ['x', 'y', 0.0],\n",
      "                                   4: ['x', 'x+0.5', 0.5],\n",
      "                                   5: ['x', 'x+0.5', 0.0],\n",
      "                                   6: [0.0, 0.5, 'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.0, 0.5, 0.0],\n",
      "                                   9: [0.0, 0.5, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: 'm..',\n",
      "                                  4: 'm.2m',\n",
      "                                  5: 'm.2m',\n",
      "                                  6: '2.mm',\n",
      "                                  7: '4..',\n",
      "                                  8: 'm.mm',\n",
      "                                  9: 'm.mm',\n",
      "                                  10: '4/m..',\n",
      "                                  11: '4/m..'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    128: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.0],\n",
      "                                   2: ['x', 'x+0.5', 0.25],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.5, 0.25],\n",
      "                                   6: [0.0, 0.5, 0.0],\n",
      "                                   7: [0.0, 0.0, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '4..',\n",
      "                                  5: '2.22',\n",
      "                                  6: '2/m..',\n",
      "                                  7: '4/m..',\n",
      "                                  8: '4/m..'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    129: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: [0.0, 'y', 'z'],\n",
      "                                   3: ['x', 'x', 0.5],\n",
      "                                   4: ['x', 'x', 0.0],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [0.25, 0.25, 0.5],\n",
      "                                   7: [0.25, 0.25, 0.0],\n",
      "                                   8: [0.0, 0.5, 'z'],\n",
      "                                   9: [0.0, 0.0, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '.m.',\n",
      "                                  3: '..2',\n",
      "                                  4: '..2',\n",
      "                                  5: '2mm.',\n",
      "                                  6: '..2/m',\n",
      "                                  7: '..2/m',\n",
      "                                  8: '4mm',\n",
      "                                  9: '-4m2',\n",
      "                                  10: '-4m2'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    130: {   'Multiplicity': {   0: 16, 1: 8, 2: 8, 3: 8, 4: 4, 5: 4, 6: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 0.25],\n",
      "                                   2: [0.0, 0.0, 'z'],\n",
      "                                   3: [0.25, 0.25, 0.0],\n",
      "                                   4: [0.0, 0.5, 'z'],\n",
      "                                   5: [0.0, 0.0, 0.0],\n",
      "                                   6: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '2..',\n",
      "                                  3: '-1',\n",
      "                                  4: '4..',\n",
      "                                  5: '-4..',\n",
      "                                  6: '2.22'},\n",
      "             'Wyckoff letter': {   0: 'g',\n",
      "                                   1: 'f',\n",
      "                                   2: 'e',\n",
      "                                   3: 'd',\n",
      "                                   4: 'c',\n",
      "                                   5: 'b',\n",
      "                                   6: 'a'}},\n",
      "    131: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 2,\n",
      "                                 13: 2,\n",
      "                                 14: 2,\n",
      "                                 15: 2,\n",
      "                                 16: 2,\n",
      "                                 17: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.0],\n",
      "                                   2: [0.5, 'y', 'z'],\n",
      "                                   3: [0.0, 'y', 'z'],\n",
      "                                   4: ['x', 'x', 0.25],\n",
      "                                   5: ['x', 0.5, 0.0],\n",
      "                                   6: ['x', 0.0, 0.5],\n",
      "                                   7: ['x', 0.5, 0.5],\n",
      "                                   8: ['x', 0.0, 0.0],\n",
      "                                   9: [0.0, 0.5, 'z'],\n",
      "                                   10: [0.5, 0.5, 'z'],\n",
      "                                   11: [0.0, 0.0, 'z'],\n",
      "                                   12: [0.5, 0.5, 0.25],\n",
      "                                   13: [0.0, 0.0, 0.25],\n",
      "                                   14: [0.0, 0.5, 0.5],\n",
      "                                   15: [0.0, 0.5, 0.0],\n",
      "                                   16: [0.5, 0.5, 0.0],\n",
      "                                   17: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '.m.',\n",
      "                                  3: '.m.',\n",
      "                                  4: '..2',\n",
      "                                  5: 'm2m.',\n",
      "                                  6: 'm2m.',\n",
      "                                  7: 'm2m.',\n",
      "                                  8: 'm2m.',\n",
      "                                  9: '2mm.',\n",
      "                                  10: '2mm.',\n",
      "                                  11: '2mm.',\n",
      "                                  12: '-4m2',\n",
      "                                  13: '-4m2',\n",
      "                                  14: 'mmm.',\n",
      "                                  15: 'mmm.',\n",
      "                                  16: 'mmm.',\n",
      "                                  17: 'mmm.'},\n",
      "             'Wyckoff letter': {   0: 'r',\n",
      "                                   1: 'q',\n",
      "                                   2: 'p',\n",
      "                                   3: 'o',\n",
      "                                   4: 'n',\n",
      "                                   5: 'm',\n",
      "                                   6: 'l',\n",
      "                                   7: 'k',\n",
      "                                   8: 'j',\n",
      "                                   9: 'i',\n",
      "                                   10: 'h',\n",
      "                                   11: 'g',\n",
      "                                   12: 'f',\n",
      "                                   13: 'e',\n",
      "                                   14: 'd',\n",
      "                                   15: 'c',\n",
      "                                   16: 'b',\n",
      "                                   17: 'a'}},\n",
      "    132: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 2,\n",
      "                                 13: 2,\n",
      "                                 14: 2,\n",
      "                                 15: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: ['x', 0.5, 0.25],\n",
      "                                   4: ['x', 0.0, 0.25],\n",
      "                                   5: [0.0, 0.5, 'z'],\n",
      "                                   6: ['x', 'x', 0.5],\n",
      "                                   7: ['x', 'x', 0.0],\n",
      "                                   8: [0.5, 0.5, 'z'],\n",
      "                                   9: [0.0, 0.0, 'z'],\n",
      "                                   10: [0.0, 0.5, 0.0],\n",
      "                                   11: [0.0, 0.5, 0.25],\n",
      "                                   12: [0.5, 0.5, 0.25],\n",
      "                                   13: [0.5, 0.5, 0.0],\n",
      "                                   14: [0.0, 0.0, 0.25],\n",
      "                                   15: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2.',\n",
      "                                  5: '2..',\n",
      "                                  6: 'm.2m',\n",
      "                                  7: 'm.2m',\n",
      "                                  8: '2.mm',\n",
      "                                  9: '2.mm',\n",
      "                                  10: '2/m..',\n",
      "                                  11: '222.',\n",
      "                                  12: '-42m',\n",
      "                                  13: 'm.mm',\n",
      "                                  14: '-42m',\n",
      "                                  15: 'm.mm'},\n",
      "             'Wyckoff letter': {   0: 'p',\n",
      "                                   1: 'o',\n",
      "                                   2: 'n',\n",
      "                                   3: 'm',\n",
      "                                   4: 'l',\n",
      "                                   5: 'k',\n",
      "                                   6: 'j',\n",
      "                                   7: 'i',\n",
      "                                   8: 'h',\n",
      "                                   9: 'g',\n",
      "                                   10: 'f',\n",
      "                                   11: 'e',\n",
      "                                   12: 'd',\n",
      "                                   13: 'c',\n",
      "                                   14: 'b',\n",
      "                                   15: 'a'}},\n",
      "    133: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 8,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 0.0],\n",
      "                                   2: ['x', 0.0, 0.75],\n",
      "                                   3: ['x', 0.0, 0.25],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.5, 'z'],\n",
      "                                   6: [0.25, 0.25, 0.25],\n",
      "                                   7: [0.0, 0.0, 0.0],\n",
      "                                   8: [0.0, 0.5, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.25],\n",
      "                                   10: [0.0, 0.5, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '.2.',\n",
      "                                  3: '.2.',\n",
      "                                  4: '2..',\n",
      "                                  5: '2..',\n",
      "                                  6: '-1',\n",
      "                                  7: '-4..',\n",
      "                                  8: '2.22',\n",
      "                                  9: '222.',\n",
      "                                  10: '222.'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    134: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 8,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 2,\n",
      "                                 13: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: ['x', 'x+0.5', 0.75],\n",
      "                                   3: ['x', 'x+0.5', 0.25],\n",
      "                                   4: ['x', 0.0, 0.5],\n",
      "                                   5: ['x', 0.0, 0.0],\n",
      "                                   6: [0.0, 0.5, 'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.75, 0.75, 0.75],\n",
      "                                   9: [0.25, 0.25, 0.25],\n",
      "                                   10: [0.0, 0.5, 0.25],\n",
      "                                   11: [0.0, 0.5, 0.0],\n",
      "                                   12: [0.0, 0.0, 0.5],\n",
      "                                   13: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '.2.',\n",
      "                                  5: '.2.',\n",
      "                                  6: '2..',\n",
      "                                  7: '2.mm',\n",
      "                                  8: '..2/m',\n",
      "                                  9: '..2/m',\n",
      "                                  10: '2.22',\n",
      "                                  11: '222.',\n",
      "                                  12: '-42m',\n",
      "                                  13: '-42m'},\n",
      "             'Wyckoff letter': {   0: 'n',\n",
      "                                   1: 'm',\n",
      "                                   2: 'l',\n",
      "                                   3: 'k',\n",
      "                                   4: 'j',\n",
      "                                   5: 'i',\n",
      "                                   6: 'h',\n",
      "                                   7: 'g',\n",
      "                                   8: 'f',\n",
      "                                   9: 'e',\n",
      "                                   10: 'd',\n",
      "                                   11: 'c',\n",
      "                                   12: 'b',\n",
      "                                   13: 'a'}},\n",
      "    135: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.0],\n",
      "                                   2: ['x', 'x+0.5', 0.25],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.5, 0.25],\n",
      "                                   6: [0.0, 0.5, 0.0],\n",
      "                                   7: [0.0, 0.0, 0.25],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '2..',\n",
      "                                  5: '2.22',\n",
      "                                  6: '2/m..',\n",
      "                                  7: '-4..',\n",
      "                                  8: '2/m..'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    136: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 2,\n",
      "                                 10: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: [0.0, 0.5, 'z'],\n",
      "                                   4: ['x', '-x', 0.0],\n",
      "                                   5: ['x', 'x', 0.0],\n",
      "                                   6: [0.0, 0.0, 'z'],\n",
      "                                   7: [0.0, 0.5, 0.25],\n",
      "                                   8: [0.0, 0.5, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: '2..',\n",
      "                                  4: 'm.2m',\n",
      "                                  5: 'm.2m',\n",
      "                                  6: '2.mm',\n",
      "                                  7: '-4..',\n",
      "                                  8: '2/m..',\n",
      "                                  9: 'm.mm',\n",
      "                                  10: 'm.mm'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    137: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 2,\n",
      "                                 7: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: ['x', 'x', 0.0],\n",
      "                                   3: [0.25, 0.25, 0.25],\n",
      "                                   4: [0.0, 0.5, 'z'],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [0.0, 0.0, 0.5],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '..2',\n",
      "                                  3: '-1',\n",
      "                                  4: '2mm.',\n",
      "                                  5: '2mm.',\n",
      "                                  6: '-4m2',\n",
      "                                  7: '-4m2'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    138: {   'Multiplicity': {   0: 16,\n",
      "                                 1: 8,\n",
      "                                 2: 8,\n",
      "                                 3: 8,\n",
      "                                 4: 8,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: ['x', 'x', 0.75],\n",
      "                                   3: ['x', 'x', 0.25],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.5, 'z'],\n",
      "                                   6: [0.25, 0.25, 0.75],\n",
      "                                   7: [0.25, 0.25, 0.25],\n",
      "                                   8: [0.0, 0.0, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '2..',\n",
      "                                  5: '2.mm',\n",
      "                                  6: '..2/m',\n",
      "                                  7: '..2/m',\n",
      "                                  8: '-4..',\n",
      "                                  9: '2.22'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    139: {   'Multiplicity': {   0: 32,\n",
      "                                 1: 16,\n",
      "                                 2: 16,\n",
      "                                 3: 16,\n",
      "                                 4: 16,\n",
      "                                 5: 8,\n",
      "                                 6: 8,\n",
      "                                 7: 8,\n",
      "                                 8: 8,\n",
      "                                 9: 8,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 4,\n",
      "                                 13: 2,\n",
      "                                 14: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: ['x', 'x', 'z'],\n",
      "                                   3: ['x', 'y', 0.0],\n",
      "                                   4: ['x', 'x+0.5', 0.25],\n",
      "                                   5: ['x', 0.5, 0.0],\n",
      "                                   6: ['x', 0.0, 0.0],\n",
      "                                   7: ['x', 'x', 0.0],\n",
      "                                   8: [0.0, 0.5, 'z'],\n",
      "                                   9: [0.25, 0.25, 0.25],\n",
      "                                   10: [0.0, 0.0, 'z'],\n",
      "                                   11: [0.0, 0.5, 0.25],\n",
      "                                   12: [0.0, 0.5, 0.0],\n",
      "                                   13: [0.0, 0.0, 0.5],\n",
      "                                   14: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '..m',\n",
      "                                  3: 'm..',\n",
      "                                  4: '..2',\n",
      "                                  5: 'm2m.',\n",
      "                                  6: 'm2m.',\n",
      "                                  7: 'm.2m',\n",
      "                                  8: '2mm.',\n",
      "                                  9: '..2/m',\n",
      "                                  10: '4mm',\n",
      "                                  11: '-4m2',\n",
      "                                  12: 'mmm.',\n",
      "                                  13: '4/mmm',\n",
      "                                  14: '4/mmm'},\n",
      "             'Wyckoff letter': {   0: 'o',\n",
      "                                   1: 'n',\n",
      "                                   2: 'm',\n",
      "                                   3: 'l',\n",
      "                                   4: 'k',\n",
      "                                   5: 'j',\n",
      "                                   6: 'i',\n",
      "                                   7: 'h',\n",
      "                                   8: 'g',\n",
      "                                   9: 'f',\n",
      "                                   10: 'e',\n",
      "                                   11: 'd',\n",
      "                                   12: 'c',\n",
      "                                   13: 'b',\n",
      "                                   14: 'a'}},\n",
      "    140: {   'Multiplicity': {   0: 32,\n",
      "                                 1: 16,\n",
      "                                 2: 16,\n",
      "                                 3: 16,\n",
      "                                 4: 16,\n",
      "                                 5: 8,\n",
      "                                 6: 8,\n",
      "                                 7: 8,\n",
      "                                 8: 8,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x+0.5', 'z'],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: ['x', 0.0, 0.25],\n",
      "                                   4: ['x', 'x', 0.25],\n",
      "                                   5: ['x', 'x+0.5', 0.0],\n",
      "                                   6: [0.0, 0.5, 'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.25, 0.25, 0.25],\n",
      "                                   9: [0.0, 0.5, 0.0],\n",
      "                                   10: [0.0, 0.0, 0.0],\n",
      "                                   11: [0.0, 0.5, 0.25],\n",
      "                                   12: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: '.2.',\n",
      "                                  4: '..2',\n",
      "                                  5: 'm.2m',\n",
      "                                  6: '2.mm',\n",
      "                                  7: '4..',\n",
      "                                  8: '..2/m',\n",
      "                                  9: 'm.mm',\n",
      "                                  10: '4/m..',\n",
      "                                  11: '-42m',\n",
      "                                  12: '422'},\n",
      "             'Wyckoff letter': {   0: 'm',\n",
      "                                   1: 'l',\n",
      "                                   2: 'k',\n",
      "                                   3: 'j',\n",
      "                                   4: 'i',\n",
      "                                   5: 'h',\n",
      "                                   6: 'g',\n",
      "                                   7: 'f',\n",
      "                                   8: 'e',\n",
      "                                   9: 'd',\n",
      "                                   10: 'c',\n",
      "                                   11: 'b',\n",
      "                                   12: 'a'}},\n",
      "    141: {   'Multiplicity': {   0: 32,\n",
      "                                 1: 16,\n",
      "                                 2: 16,\n",
      "                                 3: 16,\n",
      "                                 4: 8,\n",
      "                                 5: 8,\n",
      "                                 6: 8,\n",
      "                                 7: 4,\n",
      "                                 8: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: ['x', 'x', 0.0],\n",
      "                                   3: ['x', 0.25, 0.125],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.25, 0.625],\n",
      "                                   6: [0.0, 0.25, 0.125],\n",
      "                                   7: [0.0, 0.0, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '..2',\n",
      "                                  3: '.2.',\n",
      "                                  4: '2mm.',\n",
      "                                  5: '.2/m.',\n",
      "                                  6: '.2/m.',\n",
      "                                  7: '-4m2',\n",
      "                                  8: '-4m2'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    142: {   'Multiplicity': {   0: 32, 1: 16, 2: 16, 3: 16, 4: 16, 5: 8, 6: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 0.25],\n",
      "                                   2: [0.25, 'y', 0.125],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: [0.0, 0.25, 0.125],\n",
      "                                   5: [0.0, 0.0, 0.25],\n",
      "                                   6: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '.2.',\n",
      "                                  3: '2..',\n",
      "                                  4: '-1',\n",
      "                                  5: '2.22',\n",
      "                                  6: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'g',\n",
      "                                   1: 'f',\n",
      "                                   2: 'e',\n",
      "                                   3: 'd',\n",
      "                                   4: 'c',\n",
      "                                   5: 'b',\n",
      "                                   6: 'a'}},\n",
      "    143: {   'Multiplicity': {   0: 3, 1: 1, 2: 1, 3: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '3..', 2: '3..', 3: '3..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    144: {   'Multiplicity': {   0: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z']},\n",
      "             'Site symmetry': {   0: 1},\n",
      "             'Wyckoff letter': {   0: 'a'}},\n",
      "    145: {   'Multiplicity': {   0: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z']},\n",
      "             'Site symmetry': {   0: 1},\n",
      "             'Wyckoff letter': {   0: 'a'}},\n",
      "    146: {   'Multiplicity': {   0: 9, 1: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '3.'},\n",
      "             'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    147: {   'Multiplicity': {   0: 6, 1: 3, 2: 3, 3: 2, 4: 2, 5: 1, 6: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 0.0, 0.5],\n",
      "                                   2: [0.5, 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.0, 0.5],\n",
      "                                   6: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '-1',\n",
      "                                  2: '-1',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '-3..',\n",
      "                                  6: '-3..'},\n",
      "             'Wyckoff letter': {   0: 'g',\n",
      "                                   1: 'f',\n",
      "                                   2: 'e',\n",
      "                                   3: 'd',\n",
      "                                   4: 'c',\n",
      "                                   5: 'b',\n",
      "                                   6: 'a'}},\n",
      "    148: {   'Multiplicity': {   0: 18, 1: 9, 2: 9, 3: 6, 4: 3, 5: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 0.0, 0.0],\n",
      "                                   2: [0.5, 0.0, 0.5],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: [0.0, 0.0, 0.5],\n",
      "                                   5: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '-1',\n",
      "                                  2: '-1',\n",
      "                                  3: '3.',\n",
      "                                  4: '-3.',\n",
      "                                  5: '-3.'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    149: {   'Multiplicity': {   0: 6,\n",
      "                                 1: 3,\n",
      "                                 2: 3,\n",
      "                                 3: 2,\n",
      "                                 4: 2,\n",
      "                                 5: 2,\n",
      "                                 6: 1,\n",
      "                                 7: 1,\n",
      "                                 8: 1,\n",
      "                                 9: 1,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 0.5],\n",
      "                                   2: ['x', '-x', 0.0],\n",
      "                                   3: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.5],\n",
      "                                   7: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.0],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.5],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [0.0, 0.0, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '3..',\n",
      "                                  6: '3.2',\n",
      "                                  7: '3.2',\n",
      "                                  8: '3.2',\n",
      "                                  9: '3.2',\n",
      "                                  10: '3.2',\n",
      "                                  11: '3.2'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    150: {   'Multiplicity': {   0: 6, 1: 3, 2: 3, 3: 2, 4: 2, 5: 1, 6: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.5],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.0, 0.5],\n",
      "                                   6: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.2.',\n",
      "                                  2: '.2.',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '32.',\n",
      "                                  6: '32.'},\n",
      "             'Wyckoff letter': {   0: 'g',\n",
      "                                   1: 'f',\n",
      "                                   2: 'e',\n",
      "                                   3: 'd',\n",
      "                                   4: 'c',\n",
      "                                   5: 'b',\n",
      "                                   6: 'a'}},\n",
      "    151: {   'Multiplicity': {   0: 6, 1: 3, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 0.8333333333333334],\n",
      "                                   2: ['x', '-x', 0.3333333333333333]},\n",
      "             'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    152: {   'Multiplicity': {   0: 6, 1: 3, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.8333333333333334],\n",
      "                                   2: ['x', 0.0, 0.3333333333333333]},\n",
      "             'Site symmetry': {   0: 1, 1: '.2.', 2: '.2.'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    153: {   'Multiplicity': {   0: 6, 1: 3, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 0.16666666666666666],\n",
      "                                   2: ['x', '-x', 0.6666666666666666]},\n",
      "             'Site symmetry': {   0: 1, 1: '..2', 2: '..2'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    154: {   'Multiplicity': {   0: 6, 1: 3, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.16666666666666666],\n",
      "                                   2: ['x', 0.0, 0.6666666666666666]},\n",
      "             'Site symmetry': {   0: 1, 1: '.2.', 2: '.2.'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    155: {   'Multiplicity': {   0: 18, 1: 9, 2: 9, 3: 6, 4: 3, 5: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.5],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: [0.0, 0.0, 0.5],\n",
      "                                   5: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.2',\n",
      "                                  2: '.2',\n",
      "                                  3: '3.',\n",
      "                                  4: '32',\n",
      "                                  5: '32'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    156: {   'Multiplicity': {   0: 6, 1: 3, 2: 1, 3: 1, 4: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '.m.', 2: '3m.', 3: '3m.', 4: '3m.'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    157: {   'Multiplicity': {   0: 6, 1: 3, 2: 2, 3: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '..m', 2: '3..', 3: '3.m'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    158: {   'Multiplicity': {   0: 6, 1: 2, 2: 2, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '3..', 2: '3..', 3: '3..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    159: {   'Multiplicity': {   0: 6, 1: 2, 2: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '3..', 2: '3..'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    160: {   'Multiplicity': {   0: 18, 1: 9, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '.m', 2: '3m'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    161: {   'Multiplicity': {   0: 18, 1: 6},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'], 1: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '3.'},\n",
      "             'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    162: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 4,\n",
      "                                 5: 3,\n",
      "                                 6: 3,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 'z'],\n",
      "                                   2: ['x', '-x', 0.5],\n",
      "                                   3: ['x', '-x', 0.0],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: [0.5, 0.0, 0.5],\n",
      "                                   6: [0.5, 0.0, 0.0],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.5],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [0.0, 0.0, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '3..',\n",
      "                                  5: '..2/m',\n",
      "                                  6: '..2/m',\n",
      "                                  7: '3.m',\n",
      "                                  8: '3.2',\n",
      "                                  9: '3.2',\n",
      "                                  10: '-3.m',\n",
      "                                  11: '-3.m'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    163: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 0.25],\n",
      "                                   2: [0.5, 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.25],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   7: [0.0, 0.0, 0.0],\n",
      "                                   8: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '-1',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '3.2',\n",
      "                                  6: '3.2',\n",
      "                                  7: '-3..',\n",
      "                                  8: '3.2'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    164: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                                 3: 6,\n",
      "                                 4: 3,\n",
      "                                 5: 3,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 1,\n",
      "                                 9: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: ['x', 0.0, 0.5],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: [0.5, 0.0, 0.5],\n",
      "                                   5: [0.5, 0.0, 0.0],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [0.0, 0.0, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '.2.',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2/m.',\n",
      "                                  5: '.2/m.',\n",
      "                                  6: '3m.',\n",
      "                                  7: '3m.',\n",
      "                                  8: '-3m.',\n",
      "                                  9: '-3m.'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    165: {   'Multiplicity': {   0: 12, 1: 6, 2: 6, 3: 4, 4: 4, 5: 2, 6: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.25],\n",
      "                                   2: [0.5, 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [0.0, 0.0, 0.0],\n",
      "                                   6: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.2.',\n",
      "                                  2: '-1',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '-3..',\n",
      "                                  6: '32.'},\n",
      "             'Wyckoff letter': {   0: 'g',\n",
      "                                   1: 'f',\n",
      "                                   2: 'e',\n",
      "                                   3: 'd',\n",
      "                                   4: 'c',\n",
      "                                   5: 'b',\n",
      "                                   6: 'a'}},\n",
      "    166: {   'Multiplicity': {   0: 36,\n",
      "                                 1: 18,\n",
      "                                 2: 18,\n",
      "                                 3: 18,\n",
      "                                 4: 9,\n",
      "                                 5: 9,\n",
      "                                 6: 6,\n",
      "                                 7: 3,\n",
      "                                 8: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: ['x', 0.0, 0.5],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: [0.5, 0.0, 0.0],\n",
      "                                   5: [0.5, 0.0, 0.5],\n",
      "                                   6: [0.0, 0.0, 'z'],\n",
      "                                   7: [0.0, 0.0, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m',\n",
      "                                  2: '.2',\n",
      "                                  3: '.2',\n",
      "                                  4: '.2/m',\n",
      "                                  5: '.2/m',\n",
      "                                  6: '3m',\n",
      "                                  7: '-3m',\n",
      "                                  8: '-3m'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    167: {   'Multiplicity': {   0: 36, 1: 18, 2: 18, 3: 12, 4: 6, 5: 6},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.25],\n",
      "                                   2: [0.5, 0.0, 0.0],\n",
      "                                   3: [0.0, 0.0, 'z'],\n",
      "                                   4: [0.0, 0.0, 0.0],\n",
      "                                   5: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.2',\n",
      "                                  2: '-1',\n",
      "                                  3: '3.',\n",
      "                                  4: '-3.',\n",
      "                                  5: '32'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    168: {   'Multiplicity': {   0: 6, 1: 3, 2: 2, 3: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 0.0, 'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '3..', 3: '6..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    169: {   'Multiplicity': {   0: 6},\n",
      "             'Site generator': {   0: ['x', 'y', 'z']},\n",
      "             'Site symmetry': {   0: 1},\n",
      "             'Wyckoff letter': {   0: 'a'}},\n",
      "    170: {   'Multiplicity': {   0: 6},\n",
      "             'Site generator': {   0: ['x', 'y', 'z']},\n",
      "             'Site symmetry': {   0: 1},\n",
      "             'Wyckoff letter': {   0: 'a'}},\n",
      "    171: {   'Multiplicity': {   0: 6, 1: 3, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 0.5, 'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '2..'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    172: {   'Multiplicity': {   0: 6, 1: 3, 2: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 0.5, 'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '2..'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    173: {   'Multiplicity': {   0: 6, 1: 2, 2: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   2: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '3..', 2: '3..'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    174: {   'Multiplicity': {   0: 6,\n",
      "                                 1: 3,\n",
      "                                 2: 3,\n",
      "                                 3: 2,\n",
      "                                 4: 2,\n",
      "                                 5: 2,\n",
      "                                 6: 1,\n",
      "                                 7: 1,\n",
      "                                 8: 1,\n",
      "                                 9: 1,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.5],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.5],\n",
      "                                   7: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.0],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.5],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [0.0, 0.0, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: 'm..',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '3..',\n",
      "                                  6: '-6..',\n",
      "                                  7: '-6..',\n",
      "                                  8: '-6..',\n",
      "                                  9: '-6..',\n",
      "                                  10: '-6..',\n",
      "                                  11: '-6..'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    175: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 4,\n",
      "                                 5: 3,\n",
      "                                 6: 3,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.5],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: [0.5, 0.0, 'z'],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: [0.5, 0.0, 0.5],\n",
      "                                   6: [0.5, 0.0, 0.0],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.5],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [0.0, 0.0, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: 'm..',\n",
      "                                  3: '2..',\n",
      "                                  4: '3..',\n",
      "                                  5: '2/m..',\n",
      "                                  6: '2/m..',\n",
      "                                  7: '6..',\n",
      "                                  8: '-6..',\n",
      "                                  9: '-6..',\n",
      "                                  10: '6/m..',\n",
      "                                  11: '6/m..'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    176: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.25],\n",
      "                                   2: [0.5, 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.25],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   7: [0.0, 0.0, 0.0],\n",
      "                                   8: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '-1',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '-6..',\n",
      "                                  6: '-6..',\n",
      "                                  7: '-3..',\n",
      "                                  8: '-6..'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    177: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 6,\n",
      "                                 5: 6,\n",
      "                                 6: 4,\n",
      "                                 7: 3,\n",
      "                                 8: 3,\n",
      "                                 9: 2,\n",
      "                                 10: 2,\n",
      "                                 11: 2,\n",
      "                                 12: 1,\n",
      "                                 13: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 0.5],\n",
      "                                   2: ['x', '-x', 0.0],\n",
      "                                   3: ['x', 0.0, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.5, 0.0, 'z'],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   7: [0.5, 0.0, 0.5],\n",
      "                                   8: [0.5, 0.0, 0.0],\n",
      "                                   9: [0.0, 0.0, 'z'],\n",
      "                                   10: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.5],\n",
      "                                   11: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.0],\n",
      "                                   12: [0.0, 0.0, 0.5],\n",
      "                                   13: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2.',\n",
      "                                  5: '2..',\n",
      "                                  6: '3..',\n",
      "                                  7: '222',\n",
      "                                  8: '222',\n",
      "                                  9: '6..',\n",
      "                                  10: '3.2',\n",
      "                                  11: '3.2',\n",
      "                                  12: '622',\n",
      "                                  13: '622'},\n",
      "             'Wyckoff letter': {   0: 'n',\n",
      "                                   1: 'm',\n",
      "                                   2: 'l',\n",
      "                                   3: 'k',\n",
      "                                   4: 'j',\n",
      "                                   5: 'i',\n",
      "                                   6: 'h',\n",
      "                                   7: 'g',\n",
      "                                   8: 'f',\n",
      "                                   9: 'e',\n",
      "                                   10: 'd',\n",
      "                                   11: 'c',\n",
      "                                   12: 'b',\n",
      "                                   13: 'a'}},\n",
      "    178: {   'Multiplicity': {   0: 12, 1: 6, 2: 6},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '2*x', 0.25],\n",
      "                                   2: ['x', 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1, 1: '..2', 2: '.2.'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    179: {   'Multiplicity': {   0: 12, 1: 6, 2: 6},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '2*x', 0.75],\n",
      "                                   2: ['x', 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1, 1: '..2', 2: '.2.'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    180: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 6,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 3,\n",
      "                                 8: 3,\n",
      "                                 9: 3,\n",
      "                                 10: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '2*x', 0.5],\n",
      "                                   2: ['x', '2*x', 0.0],\n",
      "                                   3: ['x', 0.0, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.5, 0.0, 'z'],\n",
      "                                   6: [0.0, 0.0, 'z'],\n",
      "                                   7: [0.5, 0.0, 0.5],\n",
      "                                   8: [0.5, 0.0, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2.',\n",
      "                                  5: '2..',\n",
      "                                  6: '2..',\n",
      "                                  7: '222',\n",
      "                                  8: '222',\n",
      "                                  9: '222',\n",
      "                                  10: '222'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    181: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 6,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 3,\n",
      "                                 8: 3,\n",
      "                                 9: 3,\n",
      "                                 10: 3},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '2*x', 0.5],\n",
      "                                   2: ['x', '2*x', 0.0],\n",
      "                                   3: ['x', 0.0, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.5, 0.0, 'z'],\n",
      "                                   6: [0.0, 0.0, 'z'],\n",
      "                                   7: [0.5, 0.0, 0.5],\n",
      "                                   8: [0.5, 0.0, 0.0],\n",
      "                                   9: [0.0, 0.0, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '.2.',\n",
      "                                  4: '.2.',\n",
      "                                  5: '2..',\n",
      "                                  6: '2..',\n",
      "                                  7: '222',\n",
      "                                  8: '222',\n",
      "                                  9: '222',\n",
      "                                  10: '222'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    182: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '2*x', 0.25],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.75],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   7: [0.0, 0.0, 0.25],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '.2.',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '3.2',\n",
      "                                  6: '3.2',\n",
      "                                  7: '3.2',\n",
      "                                  8: '32.'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    183: {   'Multiplicity': {   0: 12, 1: 6, 2: 6, 3: 3, 4: 2, 5: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: ['x', 0.0, 'z'],\n",
      "                                   3: [0.5, 0.0, 'z'],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: '..m',\n",
      "                                  3: '2mm',\n",
      "                                  4: '3m.',\n",
      "                                  5: '6mm'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    184: {   'Multiplicity': {   0: 12, 1: 6, 2: 4, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 0.0, 'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '3..', 3: '6..'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    185: {   'Multiplicity': {   0: 12, 1: 6, 2: 4, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '..m', 2: '3..', 3: '3.m'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    186: {   'Multiplicity': {   0: 12, 1: 6, 2: 2, 3: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   3: [0.0, 0.0, 'z']},\n",
      "             'Site symmetry': {   0: 1, 1: '.m.', 2: '3m.', 3: '3m.'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    187: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 3,\n",
      "                                 5: 3,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 1,\n",
      "                                 10: 1,\n",
      "                                 11: 1,\n",
      "                                 12: 1,\n",
      "                                 13: 1,\n",
      "                                 14: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '-x', 'z'],\n",
      "                                   2: ['x', 'y', 0.5],\n",
      "                                   3: ['x', 'y', 0.0],\n",
      "                                   4: ['x', '-x', 0.5],\n",
      "                                   5: ['x', '-x', 0.0],\n",
      "                                   6: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   7: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   8: [0.0, 0.0, 'z'],\n",
      "                                   9: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.5],\n",
      "                                   10: [   0.6666666666666666,\n",
      "                                           0.3333333333333333,\n",
      "                                           0.0],\n",
      "                                   11: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.5],\n",
      "                                   12: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.0],\n",
      "                                   13: [0.0, 0.0, 0.5],\n",
      "                                   14: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: 'm..',\n",
      "                                  3: 'm..',\n",
      "                                  4: 'mm2',\n",
      "                                  5: 'mm2',\n",
      "                                  6: '3m.',\n",
      "                                  7: '3m.',\n",
      "                                  8: '3m.',\n",
      "                                  9: '-6m2',\n",
      "                                  10: '-6m2',\n",
      "                                  11: '-6m2',\n",
      "                                  12: '-6m2',\n",
      "                                  13: '-6m2',\n",
      "                                  14: '-6m2'},\n",
      "             'Wyckoff letter': {   0: 'o',\n",
      "                                   1: 'n',\n",
      "                                   2: 'm',\n",
      "                                   3: 'l',\n",
      "                                   4: 'k',\n",
      "                                   5: 'j',\n",
      "                                   6: 'i',\n",
      "                                   7: 'h',\n",
      "                                   8: 'g',\n",
      "                                   9: 'f',\n",
      "                                   10: 'e',\n",
      "                                   11: 'd',\n",
      "                                   12: 'c',\n",
      "                                   13: 'b',\n",
      "                                   14: 'a'}},\n",
      "    188: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 2,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.25],\n",
      "                                   2: ['x', '-x', 0.0],\n",
      "                                   3: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          'z'],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: [0.0, 0.0, 'z'],\n",
      "                                   6: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.25],\n",
      "                                   7: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.0],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [0.0, 0.0, 0.25],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '..2',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '3..',\n",
      "                                  6: '-6..',\n",
      "                                  7: '3.2',\n",
      "                                  8: '-6..',\n",
      "                                  9: '3.2',\n",
      "                                  10: '-6..',\n",
      "                                  11: '3.2'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    189: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 4,\n",
      "                                 5: 3,\n",
      "                                 6: 3,\n",
      "                                 7: 2,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.5],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: ['x', 0.0, 'z'],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: ['x', 0.0, 0.5],\n",
      "                                   6: ['x', 0.0, 0.0],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.5],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [0.0, 0.0, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: 'm..',\n",
      "                                  3: '..m',\n",
      "                                  4: '3..',\n",
      "                                  5: 'm2m',\n",
      "                                  6: 'm2m',\n",
      "                                  7: '3.m',\n",
      "                                  8: '-6..',\n",
      "                                  9: '-6..',\n",
      "                                  10: '-62m',\n",
      "                                  11: '-62m'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    190: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 4,\n",
      "                                 4: 4,\n",
      "                                 5: 2,\n",
      "                                 6: 2,\n",
      "                                 7: 2,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.25],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   4: [0.0, 0.0, 'z'],\n",
      "                                   5: [   0.6666666666666666,\n",
      "                                          0.3333333333333333,\n",
      "                                          0.25],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   7: [0.0, 0.0, 0.25],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '.2.',\n",
      "                                  3: '3..',\n",
      "                                  4: '3..',\n",
      "                                  5: '-6..',\n",
      "                                  6: '-6..',\n",
      "                                  7: '-6..',\n",
      "                                  8: '32.'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    191: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 12,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 6,\n",
      "                                 8: 6,\n",
      "                                 9: 6,\n",
      "                                 10: 4,\n",
      "                                 11: 3,\n",
      "                                 12: 3,\n",
      "                                 13: 2,\n",
      "                                 14: 2,\n",
      "                                 15: 2,\n",
      "                                 16: 1,\n",
      "                                 17: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.5],\n",
      "                                   2: ['x', 'y', 0.0],\n",
      "                                   3: ['x', '2*x', 'z'],\n",
      "                                   4: ['x', 0.0, 'z'],\n",
      "                                   5: ['x', '2*x', 0.5],\n",
      "                                   6: ['x', '2*x', 0.0],\n",
      "                                   7: ['x', 0.0, 0.5],\n",
      "                                   8: ['x', 0.0, 0.0],\n",
      "                                   9: [0.5, 0.0, 'z'],\n",
      "                                   10: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           'z'],\n",
      "                                   11: [0.5, 0.0, 0.5],\n",
      "                                   12: [0.5, 0.0, 0.0],\n",
      "                                   13: [0.0, 0.0, 'z'],\n",
      "                                   14: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.5],\n",
      "                                   15: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.0],\n",
      "                                   16: [0.0, 0.0, 0.5],\n",
      "                                   17: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: 'm..',\n",
      "                                  3: '.m.',\n",
      "                                  4: '..m',\n",
      "                                  5: 'mm2',\n",
      "                                  6: 'mm2',\n",
      "                                  7: 'm2m',\n",
      "                                  8: 'm2m',\n",
      "                                  9: '2mm',\n",
      "                                  10: '3m.',\n",
      "                                  11: 'mmm',\n",
      "                                  12: 'mmm',\n",
      "                                  13: '6mm',\n",
      "                                  14: '-6m2',\n",
      "                                  15: '-6m2',\n",
      "                                  16: '6/mmm',\n",
      "                                  17: '6/mmm'},\n",
      "             'Wyckoff letter': {   0: 'r',\n",
      "                                   1: 'q',\n",
      "                                   2: 'p',\n",
      "                                   3: 'o',\n",
      "                                   4: 'n',\n",
      "                                   5: 'm',\n",
      "                                   6: 'l',\n",
      "                                   7: 'k',\n",
      "                                   8: 'j',\n",
      "                                   9: 'i',\n",
      "                                   10: 'h',\n",
      "                                   11: 'g',\n",
      "                                   12: 'f',\n",
      "                                   13: 'e',\n",
      "                                   14: 'd',\n",
      "                                   15: 'c',\n",
      "                                   16: 'b',\n",
      "                                   17: 'a'}},\n",
      "    192: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 12,\n",
      "                                 5: 8,\n",
      "                                 6: 6,\n",
      "                                 7: 6,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 2,\n",
      "                                 12: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'y', 0.0],\n",
      "                                   2: ['x', '2*x', 0.25],\n",
      "                                   3: ['x', 0.0, 0.25],\n",
      "                                   4: [0.5, 0.0, 'z'],\n",
      "                                   5: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   6: [0.5, 0.0, 0.0],\n",
      "                                   7: [0.5, 0.0, 0.25],\n",
      "                                   8: [0.0, 0.0, 'z'],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   10: [   0.3333333333333333,\n",
      "                                           0.6666666666666666,\n",
      "                                           0.25],\n",
      "                                   11: [0.0, 0.0, 0.0],\n",
      "                                   12: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '..2',\n",
      "                                  3: '.2.',\n",
      "                                  4: '2..',\n",
      "                                  5: '3..',\n",
      "                                  6: '2/m..',\n",
      "                                  7: '222',\n",
      "                                  8: '6..',\n",
      "                                  9: '-6..',\n",
      "                                  10: '3.2',\n",
      "                                  11: '6/m..',\n",
      "                                  12: '622'},\n",
      "             'Wyckoff letter': {   0: 'm',\n",
      "                                   1: 'l',\n",
      "                                   2: 'k',\n",
      "                                   3: 'j',\n",
      "                                   4: 'i',\n",
      "                                   5: 'h',\n",
      "                                   6: 'g',\n",
      "                                   7: 'f',\n",
      "                                   8: 'e',\n",
      "                                   9: 'd',\n",
      "                                   10: 'c',\n",
      "                                   11: 'b',\n",
      "                                   12: 'a'}},\n",
      "    193: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 8,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 4,\n",
      "                                 8: 4,\n",
      "                                 9: 4,\n",
      "                                 10: 2,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 'z'],\n",
      "                                   2: ['x', 'y', 0.25],\n",
      "                                   3: ['x', '2*x', 0.0],\n",
      "                                   4: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   5: ['x', 0.0, 0.25],\n",
      "                                   6: [0.5, 0.0, 0.0],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.0],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   10: [0.0, 0.0, 0.0],\n",
      "                                   11: [0.0, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: '..2',\n",
      "                                  4: '3..',\n",
      "                                  5: 'm2m',\n",
      "                                  6: '..2/m',\n",
      "                                  7: '3.m',\n",
      "                                  8: '3.2',\n",
      "                                  9: '-6..',\n",
      "                                  10: '-3.m',\n",
      "                                  11: '-62m'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    194: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 6,\n",
      "                                 5: 6,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 2,\n",
      "                                 9: 2,\n",
      "                                 10: 2,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', '2*x', 'z'],\n",
      "                                   2: ['x', 'y', 0.25],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: ['x', '2*x', 0.25],\n",
      "                                   5: [0.5, 0.0, 0.0],\n",
      "                                   6: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          'z'],\n",
      "                                   7: [0.0, 0.0, 'z'],\n",
      "                                   8: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.75],\n",
      "                                   9: [   0.3333333333333333,\n",
      "                                          0.6666666666666666,\n",
      "                                          0.25],\n",
      "                                   10: [0.0, 0.0, 0.25],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '.m.',\n",
      "                                  2: 'm..',\n",
      "                                  3: '.2.',\n",
      "                                  4: 'mm2',\n",
      "                                  5: '.2/m.',\n",
      "                                  6: '3m.',\n",
      "                                  7: '3m.',\n",
      "                                  8: '-6m2',\n",
      "                                  9: '-6m2',\n",
      "                                  10: '-6m2',\n",
      "                                  11: '-3m.'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    195: {   'Multiplicity': {   0: 12,\n",
      "                                 1: 6,\n",
      "                                 2: 6,\n",
      "                                 3: 6,\n",
      "                                 4: 6,\n",
      "                                 5: 4,\n",
      "                                 6: 3,\n",
      "                                 7: 3,\n",
      "                                 8: 1,\n",
      "                                 9: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.5, 0.5],\n",
      "                                   2: ['x', 0.5, 0.0],\n",
      "                                   3: ['x', 0.0, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: ['x', 'x', 'x'],\n",
      "                                   6: [0.5, 0.0, 0.0],\n",
      "                                   7: [0.0, 0.5, 0.5],\n",
      "                                   8: [0.5, 0.5, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '2..',\n",
      "                                  4: '2..',\n",
      "                                  5: '.3.',\n",
      "                                  6: '222..',\n",
      "                                  7: '222..',\n",
      "                                  8: '23.',\n",
      "                                  9: '23.'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    196: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 16,\n",
      "                                 4: 4,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.25, 0.25],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.75, 0.75, 0.75],\n",
      "                                   5: [0.25, 0.25, 0.25],\n",
      "                                   6: [0.5, 0.5, 0.5],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '23.',\n",
      "                                  5: '23.',\n",
      "                                  6: '23.',\n",
      "                                  7: '23.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    197: {   'Multiplicity': {   0: 24, 1: 12, 2: 12, 3: 8, 4: 6, 5: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.5, 0.0],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.0, 0.5, 0.5],\n",
      "                                   5: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '222..',\n",
      "                                  5: '23.'},\n",
      "             'Wyckoff letter': {   0: 'f',\n",
      "                                   1: 'e',\n",
      "                                   2: 'd',\n",
      "                                   3: 'c',\n",
      "                                   4: 'b',\n",
      "                                   5: 'a'}},\n",
      "    198: {   'Multiplicity': {   0: 12, 1: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'], 1: ['x', 'x', 'x']},\n",
      "             'Site symmetry': {   0: 1, 1: '.3.'},\n",
      "             'Wyckoff letter': {   0: 'b', 1: 'a'}},\n",
      "    199: {   'Multiplicity': {   0: 24, 1: 12, 2: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.25],\n",
      "                                   2: ['x', 'x', 'x']},\n",
      "             'Site symmetry': {   0: 1, 1: '2..', 2: '.3.'},\n",
      "             'Wyckoff letter': {   0: 'c', 1: 'b', 2: 'a'}},\n",
      "    200: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 8,\n",
      "                                 4: 6,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 6,\n",
      "                                 8: 3,\n",
      "                                 9: 3,\n",
      "                                 10: 1,\n",
      "                                 11: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 'y', 'z'],\n",
      "                                   2: [0.0, 'y', 'z'],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: ['x', 0.5, 0.5],\n",
      "                                   5: ['x', 0.5, 0.0],\n",
      "                                   6: ['x', 0.0, 0.5],\n",
      "                                   7: ['x', 0.0, 0.0],\n",
      "                                   8: [0.5, 0.0, 0.0],\n",
      "                                   9: [0.0, 0.5, 0.5],\n",
      "                                   10: [0.5, 0.5, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: 'm..',\n",
      "                                  3: '.3.',\n",
      "                                  4: 'mm2..',\n",
      "                                  5: 'mm2..',\n",
      "                                  6: 'mm2..',\n",
      "                                  7: 'mm2..',\n",
      "                                  8: 'mmm..',\n",
      "                                  9: 'mmm..',\n",
      "                                  10: 'm-3.',\n",
      "                                  11: 'm-3.'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    201: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 8,\n",
      "                                 4: 6,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.5, 0.0],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.0, 0.5, 0.5],\n",
      "                                   5: [0.75, 0.75, 0.75],\n",
      "                                   6: [0.25, 0.25, 0.25],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '222..',\n",
      "                                  5: '.-3.',\n",
      "                                  6: '.-3.',\n",
      "                                  7: '23.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    202: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 48,\n",
      "                                 3: 32,\n",
      "                                 4: 24,\n",
      "                                 5: 24,\n",
      "                                 6: 8,\n",
      "                                 7: 4,\n",
      "                                 8: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: ['x', 0.25, 0.25],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.0, 0.25, 0.25],\n",
      "                                   6: [0.25, 0.25, 0.25],\n",
      "                                   7: [0.5, 0.5, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: 'mm2..',\n",
      "                                  5: '2/m..',\n",
      "                                  6: '23.',\n",
      "                                  7: 'm-3.',\n",
      "                                  8: 'm-3.'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    203: {   'Multiplicity': {   0: 96, 1: 48, 2: 32, 3: 16, 4: 16, 5: 8, 6: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.0],\n",
      "                                   2: ['x', 'x', 'x'],\n",
      "                                   3: [0.625, 0.625, 0.625],\n",
      "                                   4: [0.125, 0.125, 0.125],\n",
      "                                   5: [0.5, 0.5, 0.5],\n",
      "                                   6: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '.3.',\n",
      "                                  3: '.-3.',\n",
      "                                  4: '.-3.',\n",
      "                                  5: '23.',\n",
      "                                  6: '23.'},\n",
      "             'Wyckoff letter': {   0: 'g',\n",
      "                                   1: 'f',\n",
      "                                   2: 'e',\n",
      "                                   3: 'd',\n",
      "                                   4: 'c',\n",
      "                                   5: 'b',\n",
      "                                   6: 'a'}},\n",
      "    204: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 16,\n",
      "                                 3: 12,\n",
      "                                 4: 12,\n",
      "                                 5: 8,\n",
      "                                 6: 6,\n",
      "                                 7: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: ['x', 'x', 'x'],\n",
      "                                   3: ['x', 0.0, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.25, 0.25, 0.25],\n",
      "                                   6: [0.0, 0.5, 0.5],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '.3.',\n",
      "                                  3: 'mm2..',\n",
      "                                  4: 'mm2..',\n",
      "                                  5: '.-3.',\n",
      "                                  6: 'mmm..',\n",
      "                                  7: 'm-3.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    205: {   'Multiplicity': {   0: 24, 1: 8, 2: 4, 3: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'x'],\n",
      "                                   2: [0.5, 0.5, 0.5],\n",
      "                                   3: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1, 1: '.3.', 2: '.-3.', 3: '.-3.'},\n",
      "             'Wyckoff letter': {   0: 'd', 1: 'c', 2: 'b', 3: 'a'}},\n",
      "    206: {   'Multiplicity': {   0: 48, 1: 24, 2: 16, 3: 8, 4: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.25],\n",
      "                                   2: ['x', 'x', 'x'],\n",
      "                                   3: [0.25, 0.25, 0.25],\n",
      "                                   4: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '.3.',\n",
      "                                  3: '.-3.',\n",
      "                                  4: '.-3.'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    207: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 8,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 3,\n",
      "                                 8: 3,\n",
      "                                 9: 1,\n",
      "                                 10: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.5, 'y', 'y'],\n",
      "                                   2: [0.0, 'y', 'y'],\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "                                   3: ['x', 0.5, 0.0],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: ['x', 0.5, 0.5],\n",
      "                                   6: ['x', 0.0, 0.0],\n",
      "                                   7: [0.5, 0.0, 0.0],\n",
      "                                   8: [0.0, 0.5, 0.5],\n",
      "                                   9: [0.5, 0.5, 0.5],\n",
      "                                   10: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '.3.',\n",
      "                                  5: '4..',\n",
      "                                  6: '4..',\n",
      "                                  7: '42.2',\n",
      "                                  8: '42.2',\n",
      "                                  9: '432',\n",
      "                                  10: '432'},\n",
      "             'Wyckoff letter': {   0: 'k',\n",
      "                                   1: 'j',\n",
      "                                   2: 'i',\n",
      "                                   3: 'h',\n",
      "                                   4: 'g',\n",
      "                                   5: 'f',\n",
      "                                   6: 'e',\n",
      "                                   7: 'd',\n",
      "                                   8: 'c',\n",
      "                                   9: 'b',\n",
      "                                   10: 'a'}},\n",
      "    208: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 12,\n",
      "                                 5: 12,\n",
      "                                 6: 8,\n",
      "                                 7: 6,\n",
      "                                 8: 6,\n",
      "                                 9: 6,\n",
      "                                 10: 4,\n",
      "                                 11: 4,\n",
      "                                 12: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.25, 'y', 'y+0.5'],\n",
      "                                   2: [0.25, 'y', '-y+0.5'],\n",
      "                                   3: ['x', 0.5, 0.0],\n",
      "                                   4: ['x', 0.0, 0.5],\n",
      "                                   5: ['x', 0.0, 0.0],\n",
      "                                   6: ['x', 'x', 'x'],\n",
      "                                   7: [0.25, 0.5, 0.0],\n",
      "                                   8: [0.25, 0.0, 0.5],\n",
      "                                   9: [0.0, 0.5, 0.5],\n",
      "                                   10: [0.75, 0.75, 0.75],\n",
      "                                   11: [0.25, 0.25, 0.25],\n",
      "                                   12: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '2..',\n",
      "                                  5: '2..',\n",
      "                                  6: '.3.',\n",
      "                                  7: '2.22',\n",
      "                                  8: '2.22',\n",
      "                                  9: '222..',\n",
      "                                  10: '.32',\n",
      "                                  11: '.32',\n",
      "                                  12: '23.'},\n",
      "             'Wyckoff letter': {   0: 'm',\n",
      "                                   1: 'l',\n",
      "                                   2: 'k',\n",
      "                                   3: 'j',\n",
      "                                   4: 'i',\n",
      "                                   5: 'h',\n",
      "                                   6: 'g',\n",
      "                                   7: 'f',\n",
      "                                   8: 'e',\n",
      "                                   9: 'd',\n",
      "                                   10: 'c',\n",
      "                                   11: 'b',\n",
      "                                   12: 'a'}},\n",
      "    209: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 48,\n",
      "                                 3: 48,\n",
      "                                 4: 32,\n",
      "                                 5: 24,\n",
      "                                 6: 24,\n",
      "                                 7: 8,\n",
      "                                 8: 4,\n",
      "                                 9: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.25, 0.25],\n",
      "                                   2: [0.5, 'y', 'y'],\n",
      "                                   3: [0.0, 'y', 'y'],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: ['x', 0.0, 0.0],\n",
      "                                   6: [0.0, 0.25, 0.25],\n",
      "                                   7: [0.25, 0.25, 0.25],\n",
      "                                   8: [0.5, 0.5, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '.3.',\n",
      "                                  5: '4..',\n",
      "                                  6: '2.22',\n",
      "                                  7: '23.',\n",
      "                                  8: '432',\n",
      "                                  9: '432'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    210: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 48,\n",
      "                                 3: 32,\n",
      "                                 4: 16,\n",
      "                                 5: 16,\n",
      "                                 6: 8,\n",
      "                                 7: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', '-y+0.25'],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.625, 0.625, 0.625],\n",
      "                                   5: [0.125, 0.125, 0.125],\n",
      "                                   6: [0.5, 0.5, 0.5],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '.32',\n",
      "                                  5: '.32',\n",
      "                                  6: '23.',\n",
      "                                  7: '23.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    211: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 24,\n",
      "                                 4: 16,\n",
      "                                 5: 12,\n",
      "                                 6: 12,\n",
      "                                 7: 8,\n",
      "                                 8: 6,\n",
      "                                 9: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.25, 'y', '-y+0.5'],\n",
      "                                   2: [0.0, 'y', 'y'],\n",
      "                                   3: ['x', 0.5, 0.0],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: ['x', 0.0, 0.0],\n",
      "                                   6: [0.25, 0.5, 0.0],\n",
      "                                   7: [0.25, 0.25, 0.25],\n",
      "                                   8: [0.0, 0.5, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '.3.',\n",
      "                                  5: '4..',\n",
      "                                  6: '2.22',\n",
      "                                  7: '.32',\n",
      "                                  8: '42.2',\n",
      "                                  9: '432'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    212: {   'Multiplicity': {   0: 24, 1: 12, 2: 8, 3: 4, 4: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', '-y+0.25'],\n",
      "                                   2: ['x', 'x', 'x'],\n",
      "                                   3: [0.625, 0.625, 0.625],\n",
      "                                   4: [0.125, 0.125, 0.125]},\n",
      "             'Site symmetry': {   0: 1, 1: '..2', 2: '.3.', 3: '.32', 4: '.32'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    213: {   'Multiplicity': {   0: 24, 1: 12, 2: 8, 3: 4, 4: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', 'y+0.25'],\n",
      "                                   2: ['x', 'x', 'x'],\n",
      "                                   3: [0.875, 0.875, 0.875],\n",
      "                                   4: [0.375, 0.375, 0.375]},\n",
      "             'Site symmetry': {   0: 1, 1: '..2', 2: '.3.', 3: '.32', 4: '.32'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    214: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 24,\n",
      "                                 4: 16,\n",
      "                                 5: 12,\n",
      "                                 6: 12,\n",
      "                                 7: 8,\n",
      "                                 8: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', '-y+0.25'],\n",
      "                                   2: [0.125, 'y', 'y+0.25'],\n",
      "                                   3: ['x', 0.0, 0.25],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: [0.625, 0.0, 0.25],\n",
      "                                   6: [0.125, 0.0, 0.25],\n",
      "                                   7: [0.875, 0.875, 0.875],\n",
      "                                   8: [0.125, 0.125, 0.125]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..2',\n",
      "                                  3: '2..',\n",
      "                                  4: '.3.',\n",
      "                                  5: '2.22',\n",
      "                                  6: '2.22',\n",
      "                                  7: '.32',\n",
      "                                  8: '.32'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    215: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 6,\n",
      "                                 4: 6,\n",
      "                                 5: 4,\n",
      "                                 6: 3,\n",
      "                                 7: 3,\n",
      "                                 8: 1,\n",
      "                                 9: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: ['x', 0.5, 0.0],\n",
      "                                   3: ['x', 0.5, 0.5],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: ['x', 'x', 'x'],\n",
      "                                   6: [0.5, 0.0, 0.0],\n",
      "                                   7: [0.0, 0.5, 0.5],\n",
      "                                   8: [0.5, 0.5, 0.5],\n",
      "                                   9: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2..',\n",
      "                                  3: '2.mm',\n",
      "                                  4: '2.mm',\n",
      "                                  5: '.3m',\n",
      "                                  6: '-42.m',\n",
      "                                  7: '-42.m',\n",
      "                                  8: '-43m',\n",
      "                                  9: '-43m'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    216: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 24,\n",
      "                                 3: 24,\n",
      "                                 4: 16,\n",
      "                                 5: 4,\n",
      "                                 6: 4,\n",
      "                                 7: 4,\n",
      "                                 8: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: ['x', 0.25, 0.25],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: [0.75, 0.75, 0.75],\n",
      "                                   6: [0.25, 0.25, 0.25],\n",
      "                                   7: [0.5, 0.5, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2.mm',\n",
      "                                  3: '2.mm',\n",
      "                                  4: '.3m',\n",
      "                                  5: '-43m',\n",
      "                                  6: '-43m',\n",
      "                                  7: '-43m',\n",
      "                                  8: '-43m'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    217: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 12,\n",
      "                                 4: 12,\n",
      "                                 5: 8,\n",
      "                                 6: 6,\n",
      "                                 7: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: ['x', 0.5, 0.0],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: [0.25, 0.5, 0.0],\n",
      "                                   5: ['x', 'x', 'x'],\n",
      "                                   6: [0.0, 0.5, 0.5],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '2..',\n",
      "                                  3: '2.mm',\n",
      "                                  4: '-4..',\n",
      "                                  5: '.3m',\n",
      "                                  6: '-42.m',\n",
      "                                  7: '-43m'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    218: {   'Multiplicity': {   0: 24,\n",
      "                                 1: 12,\n",
      "                                 2: 12,\n",
      "                                 3: 12,\n",
      "                                 4: 8,\n",
      "                                 5: 6,\n",
      "                                 6: 6,\n",
      "                                 7: 6,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.5],\n",
      "                                   2: ['x', 0.5, 0.0],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: [0.25, 0.0, 0.5],\n",
      "                                   6: [0.25, 0.5, 0.0],\n",
      "                                   7: [0.0, 0.5, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '2..',\n",
      "                                  4: '.3.',\n",
      "                                  5: '-4..',\n",
      "                                  6: '-4..',\n",
      "                                  7: '222..',\n",
      "                                  8: '23.'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    219: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 48,\n",
      "                                 3: 32,\n",
      "                                 4: 24,\n",
      "                                 5: 24,\n",
      "                                 6: 8,\n",
      "                                 7: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.25, 0.25],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.25, 0.0, 0.0],\n",
      "                                   5: [0.0, 0.25, 0.25],\n",
      "                                   6: [0.25, 0.25, 0.25],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '-4..',\n",
      "                                  5: '-4..',\n",
      "                                  6: '23.',\n",
      "                                  7: '23.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    220: {   'Multiplicity': {   0: 48, 1: 24, 2: 16, 3: 12, 4: 12},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 0.0, 0.25],\n",
      "                                   2: ['x', 'x', 'x'],\n",
      "                                   3: [0.875, 0.0, 0.25],\n",
      "                                   4: [0.375, 0.0, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '2..',\n",
      "                                  2: '.3.',\n",
      "                                  3: '-4..',\n",
      "                                  4: '-4..'},\n",
      "             'Wyckoff letter': {   0: 'e', 1: 'd', 2: 'c', 3: 'b', 4: 'a'}},\n",
      "    221: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 24,\n",
      "                                 4: 12,\n",
      "                                 5: 12,\n",
      "                                 6: 12,\n",
      "                                 7: 8,\n",
      "                                 8: 6,\n",
      "                                 9: 6,\n",
      "                                 10: 3,\n",
      "                                 11: 3,\n",
      "                                 12: 1,\n",
      "                                 13: 1},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.5, 'y', 'z'],\n",
      "                                   3: [0.0, 'y', 'z'],\n",
      "                                   4: [0.5, 'y', 'y'],\n",
      "                                   5: [0.0, 'y', 'y'],\n",
      "                                   6: ['x', 0.5, 0.0],\n",
      "                                   7: ['x', 'x', 'x'],\n",
      "                                   8: ['x', 0.5, 0.5],\n",
      "                                   9: ['x', 0.0, 0.0],\n",
      "                                   10: [0.5, 0.0, 0.0],\n",
      "                                   11: [0.0, 0.5, 0.5],\n",
      "                                   12: [0.5, 0.5, 0.5],\n",
      "                                   13: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: 'm..',\n",
      "                                  4: 'm.m2',\n",
      "                                  5: 'm.m2',\n",
      "                                  6: 'mm2..',\n",
      "                                  7: '.3m',\n",
      "                                  8: '4m.m',\n",
      "                                  9: '4m.m',\n",
      "                                  10: '4/mm.m',\n",
      "                                  11: '4/mm.m',\n",
      "                                  12: 'm-3m',\n",
      "                                  13: 'm-3m'},\n",
      "             'Wyckoff letter': {   0: 'n',\n",
      "                                   1: 'm',\n",
      "                                   2: 'l',\n",
      "                                   3: 'k',\n",
      "                                   4: 'j',\n",
      "                                   5: 'i',\n",
      "                                   6: 'h',\n",
      "                                   7: 'g',\n",
      "                                   8: 'f',\n",
      "                                   9: 'e',\n",
      "                                   10: 'd',\n",
      "                                   11: 'c',\n",
      "                                   12: 'b',\n",
      "                                   13: 'a'}},\n",
      "    222: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 16,\n",
      "                                 4: 12,\n",
      "                                 5: 12,\n",
      "                                 6: 8,\n",
      "                                 7: 6,\n",
      "                                 8: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'y'],\n",
      "                                   2: ['x', 0.0, 0.5],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: ['x', 0.0, 0.0],\n",
      "                                   5: [0.25, 0.0, 0.5],\n",
      "                                   6: [0.25, 0.25, 0.25],\n",
      "                                   7: [0.0, 0.5, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '4..',\n",
      "                                  5: '-4..',\n",
      "                                  6: '.-3.',\n",
      "                                  7: '42.2',\n",
      "                                  8: '432'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    223: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 16,\n",
      "                                 4: 12,\n",
      "                                 5: 12,\n",
      "                                 6: 12,\n",
      "                                 7: 8,\n",
      "                                 8: 6,\n",
      "                                 9: 6,\n",
      "                                 10: 6,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: [0.25, 'y', 'y+0.5'],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: ['x', 0.5, 0.0],\n",
      "                                   5: ['x', 0.0, 0.5],\n",
      "                                   6: ['x', 0.0, 0.0],\n",
      "                                   7: [0.25, 0.25, 0.25],\n",
      "                                   8: [0.25, 0.5, 0.0],\n",
      "                                   9: [0.25, 0.0, 0.5],\n",
      "                                   10: [0.0, 0.5, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '..2',\n",
      "                                  3: '.3.',\n",
      "                                  4: 'mm2..',\n",
      "                                  5: 'mm2..',\n",
      "                                  6: 'mm2..',\n",
      "                                  7: '.32',\n",
      "                                  8: '-4m.2',\n",
      "                                  9: '-4m.2',\n",
      "                                  10: 'mmm..',\n",
      "                                  11: 'm-3.'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    224: {   'Multiplicity': {   0: 48,\n",
      "                                 1: 24,\n",
      "                                 2: 24,\n",
      "                                 3: 24,\n",
      "                                 4: 24,\n",
      "                                 5: 12,\n",
      "                                 6: 12,\n",
      "                                 7: 8,\n",
      "                                 8: 6,\n",
      "                                 9: 4,\n",
      "                                 10: 4,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.25, 'y', 'y+0.5'],\n",
      "                                   3: [0.25, 'y', '-y+0.5'],\n",
      "                                   4: ['x', 0.0, 0.5],\n",
      "                                   5: ['x', 0.0, 0.0],\n",
      "                                   6: [0.25, 0.0, 0.5],\n",
      "                                   7: ['x', 'x', 'x'],\n",
      "                                   8: [0.0, 0.5, 0.5],\n",
      "                                   9: [0.75, 0.75, 0.75],\n",
      "                                   10: [0.25, 0.25, 0.25],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: '..2',\n",
      "                                  3: '..2',\n",
      "                                  4: '2..',\n",
      "                                  5: '2.mm',\n",
      "                                  6: '2.22',\n",
      "                                  7: '.3m',\n",
      "                                  8: '-42.m',\n",
      "                                  9: '.-3m',\n",
      "                                  10: '.-3m',\n",
      "                                  11: '-43m'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    225: {   'Multiplicity': {   0: 192,\n",
      "                                 1: 96,\n",
      "                                 2: 96,\n",
      "                                 3: 48,\n",
      "                                 4: 48,\n",
      "                                 5: 48,\n",
      "                                 6: 32,\n",
      "                                 7: 24,\n",
      "                                 8: 24,\n",
      "                                 9: 8,\n",
      "                                 10: 4,\n",
      "                                 11: 4},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.0, 'y', 'z'],\n",
      "                                   3: [0.5, 'y', 'y'],\n",
      "                                   4: [0.0, 'y', 'y'],\n",
      "                                   5: ['x', 0.25, 0.25],\n",
      "                                   6: ['x', 'x', 'x'],\n",
      "                                   7: ['x', 0.0, 0.0],\n",
      "                                   8: [0.0, 0.25, 0.25],\n",
      "                                   9: [0.25, 0.25, 0.25],\n",
      "                                   10: [0.5, 0.5, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: 'm.m2',\n",
      "                                  4: 'm.m2',\n",
      "                                  5: '2.mm',\n",
      "                                  6: '.3m',\n",
      "                                  7: '4m.m',\n",
      "                                  8: 'm.mm',\n",
      "                                  9: '-43m',\n",
      "                                  10: 'm-3m',\n",
      "                                  11: 'm-3m'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    226: {   'Multiplicity': {   0: 192,\n",
      "                                 1: 96,\n",
      "                                 2: 96,\n",
      "                                 3: 64,\n",
      "                                 4: 48,\n",
      "                                 5: 48,\n",
      "                                 6: 24,\n",
      "                                 7: 24,\n",
      "                                 8: 8,\n",
      "                                 9: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.0, 'y', 'z'],\n",
      "                                   2: [0.25, 'y', 'y'],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: ['x', 0.25, 0.25],\n",
      "                                   5: ['x', 0.0, 0.0],\n",
      "                                   6: [0.0, 0.25, 0.25],\n",
      "                                   7: [0.25, 0.0, 0.0],\n",
      "                                   8: [0.0, 0.0, 0.0],\n",
      "                                   9: [0.25, 0.25, 0.25]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: 'm..',\n",
      "                                  2: '..2',\n",
      "                                  3: '.3.',\n",
      "                                  4: '4..',\n",
      "                                  5: 'mm2..',\n",
      "                                  6: '4/m..',\n",
      "                                  7: '-4m.2',\n",
      "                                  8: 'm-3.',\n",
      "                                  9: '432'},\n",
      "             'Wyckoff letter': {   0: 'j',\n",
      "                                   1: 'i',\n",
      "                                   2: 'h',\n",
      "                                   3: 'g',\n",
      "                                   4: 'f',\n",
      "                                   5: 'e',\n",
      "                                   6: 'd',\n",
      "                                   7: 'c',\n",
      "                                   8: 'b',\n",
      "                                   9: 'a'}},\n",
      "    227: {   'Multiplicity': {   0: 192,\n",
      "                                 1: 96,\n",
      "                                 2: 96,\n",
      "                                 3: 48,\n",
      "                                 4: 32,\n",
      "                                 5: 16,\n",
      "                                 6: 16,\n",
      "                                 7: 8,\n",
      "                                 8: 8},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', '-y+0.25'],\n",
      "                                   2: ['x', 'x', 'z'],\n",
      "                                   3: ['x', 0.0, 0.0],\n",
      "                                   4: ['x', 'x', 'x'],\n",
      "                                   5: [0.625, 0.625, 0.625],\n",
      "                                   6: [0.125, 0.125, 0.125],\n",
      "                                   7: [0.5, 0.5, 0.5],\n",
      "                                   8: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '..m',\n",
      "                                  3: '2.mm',\n",
      "                                  4: '.3m',\n",
      "                                  5: '.-3m',\n",
      "                                  6: '.-3m',\n",
      "                                  7: '-43m',\n",
      "                                  8: '-43m'},\n",
      "             'Wyckoff letter': {   0: 'i',\n",
      "                                   1: 'h',\n",
      "                                   2: 'g',\n",
      "                                   3: 'f',\n",
      "                                   4: 'e',\n",
      "                                   5: 'd',\n",
      "                                   6: 'c',\n",
      "                                   7: 'b',\n",
      "                                   8: 'a'}},\n",
      "    228: {   'Multiplicity': {   0: 192,\n",
      "                                 1: 96,\n",
      "                                 2: 96,\n",
      "                                 3: 64,\n",
      "                                 4: 48,\n",
      "                                 5: 32,\n",
      "                                 6: 32,\n",
      "                                 7: 16},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', '-y+0.25'],\n",
      "                                   2: ['x', 0.0, 0.0],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.25, 0.0, 0.0],\n",
      "                                   5: [0.375, 0.375, 0.375],\n",
      "                                   6: [0.125, 0.125, 0.125],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '-4..',\n",
      "                                  5: '.-3.',\n",
      "                                  6: '.32',\n",
      "                                  7: '23.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}},\n",
      "    229: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 48,\n",
      "                                 3: 48,\n",
      "                                 4: 24,\n",
      "                                 5: 24,\n",
      "                                 6: 16,\n",
      "                                 7: 12,\n",
      "                                 8: 12,\n",
      "                                 9: 8,\n",
      "                                 10: 6,\n",
      "                                 11: 2},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: ['x', 'x', 'z'],\n",
      "                                   2: [0.0, 'y', 'z'],\n",
      "                                   3: [0.25, 'y', '-y+0.5'],\n",
      "                                   4: [0.0, 'y', 'y'],\n",
      "                                   5: ['x', 0.0, 0.5],\n",
      "                                   6: ['x', 'x', 'x'],\n",
      "                                   7: ['x', 0.0, 0.0],\n",
      "                                   8: [0.25, 0.0, 0.5],\n",
      "                                   9: [0.25, 0.25, 0.25],\n",
      "                                   10: [0.0, 0.5, 0.5],\n",
      "                                   11: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..m',\n",
      "                                  2: 'm..',\n",
      "                                  3: '..2',\n",
      "                                  4: 'm.m2',\n",
      "                                  5: 'mm2..',\n",
      "                                  6: '.3m',\n",
      "                                  7: '4m.m',\n",
      "                                  8: '-4m.2',\n",
      "                                  9: '.-3m',\n",
      "                                  10: '4/mm.m',\n",
      "                                  11: 'm-3m'},\n",
      "             'Wyckoff letter': {   0: 'l',\n",
      "                                   1: 'k',\n",
      "                                   2: 'j',\n",
      "                                   3: 'i',\n",
      "                                   4: 'h',\n",
      "                                   5: 'g',\n",
      "                                   6: 'f',\n",
      "                                   7: 'e',\n",
      "                                   8: 'd',\n",
      "                                   9: 'c',\n",
      "                                   10: 'b',\n",
      "                                   11: 'a'}},\n",
      "    230: {   'Multiplicity': {   0: 96,\n",
      "                                 1: 48,\n",
      "                                 2: 48,\n",
      "                                 3: 32,\n",
      "                                 4: 24,\n",
      "                                 5: 24,\n",
      "                                 6: 16,\n",
      "                                 7: 16},\n",
      "             'Site generator': {   0: ['x', 'y', 'z'],\n",
      "                                   1: [0.125, 'y', '-y+0.25'],\n",
      "                                   2: ['x', 0.0, 0.25],\n",
      "                                   3: ['x', 'x', 'x'],\n",
      "                                   4: [0.375, 0.0, 0.25],\n",
      "                                   5: [0.125, 0.0, 0.25],\n",
      "                                   6: [0.125, 0.125, 0.125],\n",
      "                                   7: [0.0, 0.0, 0.0]},\n",
      "             'Site symmetry': {   0: 1,\n",
      "                                  1: '..2',\n",
      "                                  2: '2..',\n",
      "                                  3: '.3.',\n",
      "                                  4: '-4..',\n",
      "                                  5: '2.22',\n",
      "                                  6: '.32',\n",
      "                                  7: '.-3.'},\n",
      "             'Wyckoff letter': {   0: 'h',\n",
      "                                   1: 'g',\n",
      "                                   2: 'f',\n",
      "                                   3: 'e',\n",
      "                                   4: 'd',\n",
      "                                   5: 'c',\n",
      "                                   6: 'b',\n",
      "                                   7: 'a'}}}\n"
     ]
    }
   ],
   "source": [
    "pp.pprint(new_table)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 126,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[   (4, '2a'),\n",
      "    (7, '2a'),\n",
      "    (9, '4a'),\n",
      "    (19, '4a'),\n",
      "    (19, '4a'),\n",
      "    (29, '4a'),\n",
      "    (33, '4a'),\n",
      "    (76, '4a'),\n",
      "    (78, '4a'),\n",
      "    (144, '3a'),\n",
      "    (145, '3a'),\n",
      "    (169, '6a'),\n",
      "    (170, '6a'),\n",
      "    (225, '192l'),\n",
      "    (226, '192j'),\n",
      "    (227, '192i'),\n",
      "    (228, '192h')]\n"
     ]
    }
   ],
   "source": [
    "dont_print_wyck = [4, 7,9, 19, 19, 29, 33, 76, 78, 144,\n",
    "                   145, 169, 170, 225, 226, 227, 228,]\n",
    "aa = []\n",
    "for sg in dont_print_wyck:\n",
    "    table = new_table[sg]\n",
    "\n",
    "    w = table['Wyckoff letter'][0]\n",
    "\n",
    "    aa.append((sg,sgwyck2qewyck[(sg,w)]))\n",
    "pp.pprint(aa)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 112,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "sgwyck2qewyck = {}\n",
    "for sg,table in new_table.iteritems():\n",
    "    #sgwyck2qewyck[sg] = {}\n",
    "    for it in table['Multiplicity']:\n",
    "        wyck,mult = table['Wyckoff letter'][it],table['Multiplicity'][it]\n",
    "        sgwyck2qewyck[(sg,wyck)] = '{}{}'.format(mult,wyck)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 77,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{   (1, 'a'): '1a',\n",
      "    (2, 'a'): '1a',\n",
      "    (2, 'b'): '1b',\n",
      "    (2, 'c'): '1c',\n",
      "    (2, 'd'): '1d',\n",
      "    (2, 'e'): '1e',\n",
      "    (2, 'f'): '1f',\n",
      "    (2, 'g'): '1g',\n",
      "    (2, 'h'): '1h',\n",
      "    (2, 'i'): '2i',\n",
      "    (3, 'a'): '1a',\n",
      "    (3, 'b'): '1b',\n",
      "    (3, 'c'): '1c',\n",
      "    (3, 'd'): '1d',\n",
      "    (3, 'e'): '2e',\n",
      "    (4, 'a'): '2a',\n",
      "    (5, 'a'): '2a',\n",
      "    (5, 'b'): '2b',\n",
      "    (5, 'c'): '4c',\n",
      "    (6, 'a'): '1a',\n",
      "    (6, 'b'): '1b',\n",
      "    (6, 'c'): '2c',\n",
      "    (7, 'a'): '2a',\n",
      "    (8, 'a'): '2a',\n",
      "    (8, 'b'): '4b',\n",
      "    (9, 'a'): '4a',\n",
      "    (10, 'a'): '1a',\n",
      "    (10, 'b'): '1b',\n",
      "    (10, 'c'): '1c',\n",
      "    (10, 'd'): '1d',\n",
      "    (10, 'e'): '1e',\n",
      "    (10, 'f'): '1f',\n",
      "    (10, 'g'): '1g',\n",
      "    (10, 'h'): '1h',\n",
      "    (10, 'i'): '2i',\n",
      "    (10, 'j'): '2j',\n",
      "    (10, 'k'): '2k',\n",
      "    (10, 'l'): '2l',\n",
      "    (10, 'm'): '2m',\n",
      "    (10, 'n'): '2n',\n",
      "    (10, 'o'): '4o',\n",
      "    (11, 'a'): '2a',\n",
      "    (11, 'b'): '2b',\n",
      "    (11, 'c'): '2c',\n",
      "    (11, 'd'): '2d',\n",
      "    (11, 'e'): '2e',\n",
      "    (11, 'f'): '4f',\n",
      "    (12, 'a'): '2a',\n",
      "    (12, 'b'): '2b',\n",
      "    (12, 'c'): '2c',\n",
      "    (12, 'd'): '2d',\n",
      "    (12, 'e'): '4e',\n",
      "    (12, 'f'): '4f',\n",
      "    (12, 'g'): '4g',\n",
      "    (12, 'h'): '4h',\n",
      "    (12, 'i'): '4i',\n",
      "    (12, 'j'): '8j',\n",
      "    (13, 'a'): '2a',\n",
      "    (13, 'b'): '2b',\n",
      "    (13, 'c'): '2c',\n",
      "    (13, 'd'): '2d',\n",
      "    (13, 'e'): '2e',\n",
      "    (13, 'f'): '2f',\n",
      "    (13, 'g'): '4g',\n",
      "    (14, 'a'): '2a',\n",
      "    (14, 'b'): '2b',\n",
      "    (14, 'c'): '2c',\n",
      "    (14, 'd'): '2d',\n",
      "    (14, 'e'): '4e',\n",
      "    (15, 'a'): '4a',\n",
      "    (15, 'b'): '4b',\n",
      "    (15, 'c'): '4c',\n",
      "    (15, 'd'): '4d',\n",
      "    (15, 'e'): '4e',\n",
      "    (15, 'f'): '8f',\n",
      "    (16, 'a'): '1a',\n",
      "    (16, 'b'): '1b',\n",
      "    (16, 'c'): '1c',\n",
      "    (16, 'd'): '1d',\n",
      "    (16, 'e'): '1e',\n",
      "    (16, 'f'): '1f',\n",
      "    (16, 'g'): '1g',\n",
      "    (16, 'h'): '1h',\n",
      "    (16, 'i'): '2i',\n",
      "    (16, 'j'): '2j',\n",
      "    (16, 'k'): '2k',\n",
      "    (16, 'l'): '2l',\n",
      "    (16, 'm'): '2m',\n",
      "    (16, 'n'): '2n',\n",
      "    (16, 'o'): '2o',\n",
      "    (16, 'p'): '2p',\n",
      "    (16, 'q'): '2q',\n",
      "    (16, 'r'): '2r',\n",
      "    (16, 's'): '2s',\n",
      "    (16, 't'): '2t',\n",
      "    (16, 'u'): '4u',\n",
      "    (17, 'a'): '2a',\n",
      "    (17, 'b'): '2b',\n",
      "    (17, 'c'): '2c',\n",
      "    (17, 'd'): '2d',\n",
      "    (17, 'e'): '4e',\n",
      "    (18, 'a'): '2a',\n",
      "    (18, 'b'): '2b',\n",
      "    (18, 'c'): '4c',\n",
      "    (19, 'a'): '4a',\n",
      "    (20, 'a'): '4a',\n",
      "    (20, 'b'): '4b',\n",
      "    (20, 'c'): '8c',\n",
      "    (21, 'a'): '2a',\n",
      "    (21, 'b'): '2b',\n",
      "    (21, 'c'): '2c',\n",
      "    (21, 'd'): '2d',\n",
      "    (21, 'e'): '4e',\n",
      "    (21, 'f'): '4f',\n",
      "    (21, 'g'): '4g',\n",
      "    (21, 'h'): '4h',\n",
      "    (21, 'i'): '4i',\n",
      "    (21, 'j'): '4j',\n",
      "    (21, 'k'): '4k',\n",
      "    (21, 'l'): '8l',\n",
      "    (22, 'a'): '4a',\n",
      "    (22, 'b'): '4b',\n",
      "    (22, 'c'): '4c',\n",
      "    (22, 'd'): '4d',\n",
      "    (22, 'e'): '8e',\n",
      "    (22, 'f'): '8f',\n",
      "    (22, 'g'): '8g',\n",
      "    (22, 'h'): '8h',\n",
      "    (22, 'i'): '8i',\n",
      "    (22, 'j'): '8j',\n",
      "    (22, 'k'): '16k',\n",
      "    (23, 'a'): '2a',\n",
      "    (23, 'b'): '2b',\n",
      "    (23, 'c'): '2c',\n",
      "    (23, 'd'): '2d',\n",
      "    (23, 'e'): '4e',\n",
      "    (23, 'f'): '4f',\n",
      "    (23, 'g'): '4g',\n",
      "    (23, 'h'): '4h',\n",
      "    (23, 'i'): '4i',\n",
      "    (23, 'j'): '4j',\n",
      "    (23, 'k'): '8k',\n",
      "    (24, 'a'): '4a',\n",
      "    (24, 'b'): '4b',\n",
      "    (24, 'c'): '4c',\n",
      "    (24, 'd'): '8d',\n",
      "    (25, 'a'): '1a',\n",
      "    (25, 'b'): '1b',\n",
      "    (25, 'c'): '1c',\n",
      "    (25, 'd'): '1d',\n",
      "    (25, 'e'): '2e',\n",
      "    (25, 'f'): '2f',\n",
      "    (25, 'g'): '2g',\n",
      "    (25, 'h'): '2h',\n",
      "    (25, 'i'): '4i',\n",
      "    (26, 'a'): '2a',\n",
      "    (26, 'b'): '2b',\n",
      "    (26, 'c'): '4c',\n",
      "    (27, 'a'): '2a',\n",
      "    (27, 'b'): '2b',\n",
      "    (27, 'c'): '2c',\n",
      "    (27, 'd'): '2d',\n",
      "    (27, 'e'): '4e',\n",
      "    (28, 'a'): '2a',\n",
      "    (28, 'b'): '2b',\n",
      "    (28, 'c'): '2c',\n",
      "    (28, 'd'): '4d',\n",
      "    (29, 'a'): '4a',\n",
      "    (30, 'a'): '2a',\n",
      "    (30, 'b'): '2b',\n",
      "    (30, 'c'): '4c',\n",
      "    (31, 'a'): '2a',\n",
      "    (31, 'b'): '4b',\n",
      "    (32, 'a'): '2a',\n",
      "    (32, 'b'): '2b',\n",
      "    (32, 'c'): '4c',\n",
      "    (33, 'a'): '4a',\n",
      "    (34, 'a'): '2a',\n",
      "    (34, 'b'): '2b',\n",
      "    (34, 'c'): '4c',\n",
      "    (35, 'a'): '2a',\n",
      "    (35, 'b'): '2b',\n",
      "    (35, 'c'): '4c',\n",
      "    (35, 'd'): '4d',\n",
      "    (35, 'e'): '4e',\n",
      "    (35, 'f'): '8f',\n",
      "    (36, 'a'): '4a',\n",
      "    (36, 'b'): '8b',\n",
      "    (37, 'a'): '4a',\n",
      "    (37, 'b'): '4b',\n",
      "    (37, 'c'): '4c',\n",
      "    (37, 'd'): '8d',\n",
      "    (38, 'a'): '2a',\n",
      "    (38, 'b'): '2b',\n",
      "    (38, 'c'): '4c',\n",
      "    (38, 'd'): '4d',\n",
      "    (38, 'e'): '4e',\n",
      "    (38, 'f'): '8f',\n",
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      "    (221, 'i'): '12i',\n",
      "    (221, 'j'): '12j',\n",
      "    (221, 'k'): '24k',\n",
      "    (221, 'l'): '24l',\n",
      "    (221, 'm'): '24m',\n",
      "    (221, 'n'): '48n',\n",
      "    (222, 'a'): '2a',\n",
      "    (222, 'b'): '6b',\n",
      "    (222, 'c'): '8c',\n",
      "    (222, 'd'): '12d',\n",
      "    (222, 'e'): '12e',\n",
      "    (222, 'f'): '16f',\n",
      "    (222, 'g'): '24g',\n",
      "    (222, 'h'): '24h',\n",
      "    (222, 'i'): '48i',\n",
      "    (223, 'a'): '2a',\n",
      "    (223, 'b'): '6b',\n",
      "    (223, 'c'): '6c',\n",
      "    (223, 'd'): '6d',\n",
      "    (223, 'e'): '8e',\n",
      "    (223, 'f'): '12f',\n",
      "    (223, 'g'): '12g',\n",
      "    (223, 'h'): '12h',\n",
      "    (223, 'i'): '16i',\n",
      "    (223, 'j'): '24j',\n",
      "    (223, 'k'): '24k',\n",
      "    (223, 'l'): '48l',\n",
      "    (224, 'a'): '2a',\n",
      "    (224, 'b'): '4b',\n",
      "    (224, 'c'): '4c',\n",
      "    (224, 'd'): '6d',\n",
      "    (224, 'e'): '8e',\n",
      "    (224, 'f'): '12f',\n",
      "    (224, 'g'): '12g',\n",
      "    (224, 'h'): '24h',\n",
      "    (224, 'i'): '24i',\n",
      "    (224, 'j'): '24j',\n",
      "    (224, 'k'): '24k',\n",
      "    (224, 'l'): '48l',\n",
      "    (225, 'a'): '4a',\n",
      "    (225, 'b'): '4b',\n",
      "    (225, 'c'): '8c',\n",
      "    (225, 'd'): '24d',\n",
      "    (225, 'e'): '24e',\n",
      "    (225, 'f'): '32f',\n",
      "    (225, 'g'): '48g',\n",
      "    (225, 'h'): '48h',\n",
      "    (225, 'i'): '48i',\n",
      "    (225, 'j'): '96j',\n",
      "    (225, 'k'): '96k',\n",
      "    (225, 'l'): '192l',\n",
      "    (226, 'a'): '8a',\n",
      "    (226, 'b'): '8b',\n",
      "    (226, 'c'): '24c',\n",
      "    (226, 'd'): '24d',\n",
      "    (226, 'e'): '48e',\n",
      "    (226, 'f'): '48f',\n",
      "    (226, 'g'): '64g',\n",
      "    (226, 'h'): '96h',\n",
      "    (226, 'i'): '96i',\n",
      "    (226, 'j'): '192j',\n",
      "    (227, 'a'): '8a',\n",
      "    (227, 'b'): '8b',\n",
      "    (227, 'c'): '16c',\n",
      "    (227, 'd'): '16d',\n",
      "    (227, 'e'): '32e',\n",
      "    (227, 'f'): '48f',\n",
      "    (227, 'g'): '96g',\n",
      "    (227, 'h'): '96h',\n",
      "    (227, 'i'): '192i',\n",
      "    (228, 'a'): '16a',\n",
      "    (228, 'b'): '32b',\n",
      "    (228, 'c'): '32c',\n",
      "    (228, 'd'): '48d',\n",
      "    (228, 'e'): '64e',\n",
      "    (228, 'f'): '96f',\n",
      "    (228, 'g'): '96g',\n",
      "    (228, 'h'): '192h',\n",
      "    (229, 'a'): '2a',\n",
      "    (229, 'b'): '6b',\n",
      "    (229, 'c'): '8c',\n",
      "    (229, 'd'): '12d',\n",
      "    (229, 'e'): '12e',\n",
      "    (229, 'f'): '16f',\n",
      "    (229, 'g'): '24g',\n",
      "    (229, 'h'): '24h',\n",
      "    (229, 'i'): '48i',\n",
      "    (229, 'j'): '48j',\n",
      "    (229, 'k'): '48k',\n",
      "    (229, 'l'): '96l',\n",
      "    (230, 'a'): '16a',\n",
      "    (230, 'b'): '16b',\n",
      "    (230, 'c'): '24c',\n",
      "    (230, 'd'): '24d',\n",
      "    (230, 'e'): '32e',\n",
      "    (230, 'f'): '48f',\n",
      "    (230, 'g'): '48g',\n",
      "    (230, 'h'): '96h'}\n"
     ]
    }
   ],
   "source": [
    "pp.pprint(sgwyck2qewyck)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 103,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array(['x', 0.5, 1], dtype=object)"
      ]
     },
     "execution_count": 103,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "np.array(['x',0.5,1],dtype=np.dtype(object))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 108,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{   (1, '1a'): [True, True, True],\n",
      "    (2, '1a'): [False, False, False],\n",
      "    (2, '1b'): [False, False, False],\n",
      "    (2, '1c'): [False, False, False],\n",
      "    (2, '1d'): [False, False, False],\n",
      "    (2, '1e'): [False, False, False],\n",
      "    (2, '1f'): [False, False, False],\n",
      "    (2, '1g'): [False, False, False],\n",
      "    (2, '1h'): [False, False, False],\n",
      "    (2, '2i'): [True, True, True],\n",
      "    (3, '1a'): [False, True, False],\n",
      "    (3, '1b'): [False, True, False],\n",
      "    (3, '1c'): [False, True, False],\n",
      "    (3, '1d'): [False, True, False],\n",
      "    (3, '2e'): [True, True, True],\n",
      "    (4, '2a'): [True, True, True],\n",
      "    (5, '2a'): [False, True, False],\n",
      "    (5, '2b'): [False, True, False],\n",
      "    (5, '4c'): [True, True, True],\n",
      "    (6, '1a'): [True, False, True],\n",
      "    (6, '1b'): [True, False, True],\n",
      "    (6, '2c'): [True, True, True],\n",
      "    (7, '2a'): [True, True, True],\n",
      "    (8, '2a'): [True, False, True],\n",
      "    (8, '4b'): [True, True, True],\n",
      "    (9, '4a'): [True, True, True],\n",
      "    (10, '1a'): [False, False, False],\n",
      "    (10, '1b'): [False, False, False],\n",
      "    (10, '1c'): [False, False, False],\n",
      "    (10, '1d'): [False, False, False],\n",
      "    (10, '1e'): [False, False, False],\n",
      "    (10, '1f'): [False, False, False],\n",
      "    (10, '1g'): [False, False, False],\n",
      "    (10, '1h'): [False, False, False],\n",
      "    (10, '2i'): [False, True, False],\n",
      "    (10, '2j'): [False, True, False],\n",
      "    (10, '2k'): [False, True, False],\n",
      "    (10, '2l'): [False, True, False],\n",
      "    (10, '2m'): [True, False, True],\n",
      "    (10, '2n'): [True, False, True],\n",
      "    (10, '4o'): [True, True, True],\n",
      "    (11, '2a'): [False, False, False],\n",
      "    (11, '2b'): [False, False, False],\n",
      "    (11, '2c'): [False, False, False],\n",
      "    (11, '2d'): [False, False, False],\n",
      "    (11, '2e'): [True, False, True],\n",
      "    (11, '4f'): [True, True, True],\n",
      "    (12, '2a'): [False, False, False],\n",
      "    (12, '2b'): [False, False, False],\n",
      "    (12, '2c'): [False, False, False],\n",
      "    (12, '2d'): [False, False, False],\n",
      "    (12, '4e'): [False, False, False],\n",
      "    (12, '4f'): [False, False, False],\n",
      "    (12, '4g'): [False, True, False],\n",
      "    (12, '4h'): [False, True, False],\n",
      "    (12, '4i'): [True, False, True],\n",
      "    (12, '8j'): [True, True, True],\n",
      "    (13, '2a'): [False, False, False],\n",
      "    (13, '2b'): [False, False, False],\n",
      "    (13, '2c'): [False, False, False],\n",
      "    (13, '2d'): [False, False, False],\n",
      "    (13, '2e'): [False, True, False],\n",
      "    (13, '2f'): [False, True, False],\n",
      "    (13, '4g'): [True, True, True],\n",
      "    (14, '2a'): [False, False, False],\n",
      "    (14, '2b'): [False, False, False],\n",
      "    (14, '2c'): [False, False, False],\n",
      "    (14, '2d'): [False, False, False],\n",
      "    (14, '4e'): [True, True, True],\n",
      "    (15, '4a'): [False, False, False],\n",
      "    (15, '4b'): [False, False, False],\n",
      "    (15, '4c'): [False, False, False],\n",
      "    (15, '4d'): [False, False, False],\n",
      "    (15, '4e'): [False, True, False],\n",
      "    (15, '8f'): [True, True, True],\n",
      "    (16, '1a'): [False, False, False],\n",
      "    (16, '1b'): [False, False, False],\n",
      "    (16, '1c'): [False, False, False],\n",
      "    (16, '1d'): [False, False, False],\n",
      "    (16, '1e'): [False, False, False],\n",
      "    (16, '1f'): [False, False, False],\n",
      "    (16, '1g'): [False, False, False],\n",
      "    (16, '1h'): [False, False, False],\n",
      "    (16, '2i'): [True, False, False],\n",
      "    (16, '2j'): [True, False, False],\n",
      "    (16, '2k'): [True, False, False],\n",
      "    (16, '2l'): [True, False, False],\n",
      "    (16, '2m'): [False, True, False],\n",
      "    (16, '2n'): [False, True, False],\n",
      "    (16, '2o'): [False, True, False],\n",
      "    (16, '2p'): [False, True, False],\n",
      "    (16, '2q'): [False, False, True],\n",
      "    (16, '2r'): [False, False, True],\n",
      "    (16, '2s'): [False, False, True],\n",
      "    (16, '2t'): [False, False, True],\n",
      "    (16, '4u'): [True, True, True],\n",
      "    (17, '2a'): [True, False, False],\n",
      "    (17, '2b'): [True, False, False],\n",
      "    (17, '2c'): [False, True, False],\n",
      "    (17, '2d'): [False, True, False],\n",
      "    (17, '4e'): [True, True, True],\n",
      "    (18, '2a'): [False, False, True],\n",
      "    (18, '2b'): [False, False, True],\n",
      "    (18, '4c'): [True, True, True],\n",
      "    (19, '4a'): [True, True, True],\n",
      "    (20, '4a'): [True, False, False],\n",
      "    (20, '4b'): [False, True, False],\n",
      "    (20, '8c'): [True, True, True],\n",
      "    (21, '2a'): [False, False, False],\n",
      "    (21, '2b'): [False, False, False],\n",
      "    (21, '2c'): [False, False, False],\n",
      "    (21, '2d'): [False, False, False],\n",
      "    (21, '4e'): [True, False, False],\n",
      "    (21, '4f'): [True, False, False],\n",
      "    (21, '4g'): [False, True, False],\n",
      "    (21, '4h'): [False, True, False],\n",
      "    (21, '4i'): [False, False, True],\n",
      "    (21, '4j'): [False, False, True],\n",
      "    (21, '4k'): [False, False, True],\n",
      "    (21, '8l'): [True, True, True],\n",
      "    (22, '16k'): [True, True, True],\n",
      "    (22, '4a'): [False, False, False],\n",
      "    (22, '4b'): [False, False, False],\n",
      "    (22, '4c'): [False, False, False],\n",
      "    (22, '4d'): [False, False, False],\n",
      "    (22, '8e'): [True, False, False],\n",
      "    (22, '8f'): [False, True, False],\n",
      "    (22, '8g'): [False, False, True],\n",
      "    (22, '8h'): [False, False, True],\n",
      "    (22, '8i'): [False, True, False],\n",
      "    (22, '8j'): [True, False, False],\n",
      "    (23, '2a'): [False, False, False],\n",
      "    (23, '2b'): [False, False, False],\n",
      "    (23, '2c'): [False, False, False],\n",
      "    (23, '2d'): [False, False, False],\n",
      "    (23, '4e'): [True, False, False],\n",
      "    (23, '4f'): [True, False, False],\n",
      "    (23, '4g'): [False, True, False],\n",
      "    (23, '4h'): [False, True, False],\n",
      "    (23, '4i'): [False, False, True],\n",
      "    (23, '4j'): [False, False, True],\n",
      "    (23, '8k'): [True, True, True],\n",
      "    (24, '4a'): [True, False, False],\n",
      "    (24, '4b'): [False, True, False],\n",
      "    (24, '4c'): [False, False, True],\n",
      "    (24, '8d'): [True, True, True],\n",
      "    (25, '1a'): [False, False, True],\n",
      "    (25, '1b'): [False, False, True],\n",
      "    (25, '1c'): [False, False, True],\n",
      "    (25, '1d'): [False, False, True],\n",
      "    (25, '2e'): [True, False, True],\n",
      "    (25, '2f'): [True, False, True],\n",
      "    (25, '2g'): [False, True, True],\n",
      "    (25, '2h'): [False, True, True],\n",
      "    (25, '4i'): [True, True, True],\n",
      "    (26, '2a'): [False, True, True],\n",
      "    (26, '2b'): [False, True, True],\n",
      "    (26, '4c'): [True, True, True],\n",
      "    (27, '2a'): [False, False, True],\n",
      "    (27, '2b'): [False, False, True],\n",
      "    (27, '2c'): [False, False, True],\n",
      "    (27, '2d'): [False, False, True],\n",
      "    (27, '4e'): [True, True, True],\n",
      "    (28, '2a'): [False, False, True],\n",
      "    (28, '2b'): [False, False, True],\n",
      "    (28, '2c'): [False, True, True],\n",
      "    (28, '4d'): [True, True, True],\n",
      "    (29, '4a'): [True, True, True],\n",
      "    (30, '2a'): [False, False, True],\n",
      "    (30, '2b'): [False, False, True],\n",
      "    (30, '4c'): [True, True, True],\n",
      "    (31, '2a'): [False, True, True],\n",
      "    (31, '4b'): [True, True, True],\n",
      "    (32, '2a'): [False, False, True],\n",
      "    (32, '2b'): [False, False, True],\n",
      "    (32, '4c'): [True, True, True],\n",
      "    (33, '4a'): [True, True, True],\n",
      "    (34, '2a'): [False, False, True],\n",
      "    (34, '2b'): [False, False, True],\n",
      "    (34, '4c'): [True, True, True],\n",
      "    (35, '2a'): [False, False, True],\n",
      "    (35, '2b'): [False, False, True],\n",
      "    (35, '4c'): [False, False, True],\n",
      "    (35, '4d'): [True, False, True],\n",
      "    (35, '4e'): [False, True, True],\n",
      "    (35, '8f'): [True, True, True],\n",
      "    (36, '4a'): [False, True, True],\n",
      "    (36, '8b'): [True, True, True],\n",
      "    (37, '4a'): [False, False, True],\n",
      "    (37, '4b'): [False, False, True],\n",
      "    (37, '4c'): [False, False, True],\n",
      "    (37, '8d'): [True, True, True],\n",
      "    (38, '2a'): [False, False, True],\n",
      "    (38, '2b'): [False, False, True],\n",
      "    (38, '4c'): [True, False, True],\n",
      "    (38, '4d'): [False, True, True],\n",
      "    (38, '4e'): [False, True, True],\n",
      "    (38, '8f'): [True, True, True],\n",
      "    (39, '4a'): [False, False, True],\n",
      "    (39, '4b'): [False, False, True],\n",
      "    (39, '4c'): [True, False, True],\n",
      "    (39, '8d'): [True, True, True],\n",
      "    (40, '4a'): [False, False, True],\n",
      "    (40, '4b'): [False, True, True],\n",
      "    (40, '8c'): [True, True, True],\n",
      "    (41, '4a'): [False, False, True],\n",
      "    (41, '8b'): [True, True, True],\n",
      "    (42, '16e'): [True, True, True],\n",
      "    (42, '4a'): [False, False, True],\n",
      "    (42, '8b'): [False, False, True],\n",
      "    (42, '8c'): [False, True, True],\n",
      "    (42, '8d'): [True, False, True],\n",
      "    (43, '16b'): [True, True, True],\n",
      "    (43, '8a'): [False, False, True],\n",
      "    (44, '2a'): [False, False, True],\n",
      "    (44, '2b'): [False, False, True],\n",
      "    (44, '4c'): [True, False, True],\n",
      "    (44, '4d'): [False, True, True],\n",
      "    (44, '8e'): [True, True, True],\n",
      "    (45, '4a'): [False, False, True],\n",
      "    (45, '4b'): [False, False, True],\n",
      "    (45, '8c'): [True, True, True],\n",
      "    (46, '4a'): [False, False, True],\n",
      "    (46, '4b'): [False, True, True],\n",
      "    (46, '8c'): [True, True, True],\n",
      "    (47, '1a'): [False, False, False],\n",
      "    (47, '1b'): [False, False, False],\n",
      "    (47, '1c'): [False, False, False],\n",
      "    (47, '1d'): [False, False, False],\n",
      "    (47, '1e'): [False, False, False],\n",
      "    (47, '1f'): [False, False, False],\n",
      "    (47, '1g'): [False, False, False],\n",
      "    (47, '1h'): [False, False, False],\n",
      "    (47, '2i'): [True, False, False],\n",
      "    (47, '2j'): [True, False, False],\n",
      "    (47, '2k'): [True, False, False],\n",
      "    (47, '2l'): [True, False, False],\n",
      "    (47, '2m'): [False, True, False],\n",
      "    (47, '2n'): [False, True, False],\n",
      "    (47, '2o'): [False, True, False],\n",
      "    (47, '2p'): [False, True, False],\n",
      "    (47, '2q'): [False, False, True],\n",
      "    (47, '2r'): [False, False, True],\n",
      "    (47, '2s'): [False, False, True],\n",
      "    (47, '2t'): [False, False, True],\n",
      "    (47, '4u'): [False, True, True],\n",
      "    (47, '4v'): [False, True, True],\n",
      "    (47, '4w'): [True, False, True],\n",
      "    (47, '4x'): [True, False, True],\n",
      "    (47, '4y'): [True, True, False],\n",
      "    (47, '4z'): [True, True, False],\n",
      "    (47, '8A'): [True, True, True],\n",
      "    (48, '2a'): [False, False, False],\n",
      "    (48, '2b'): [False, False, False],\n",
      "    (48, '2c'): [False, False, False],\n",
      "    (48, '2d'): [False, False, False],\n",
      "    (48, '4e'): [False, False, False],\n",
      "    (48, '4f'): [False, False, False],\n",
      "    (48, '4g'): [True, False, False],\n",
      "    (48, '4h'): [True, False, False],\n",
      "    (48, '4i'): [False, True, False],\n",
      "    (48, '4j'): [False, True, False],\n",
      "    (48, '4k'): [False, False, True],\n",
      "    (48, '4l'): [False, False, True],\n",
      "    (48, '8m'): [True, True, True],\n",
      "    (49, '2a'): [False, False, False],\n",
      "    (49, '2b'): [False, False, False],\n",
      "    (49, '2c'): [False, False, False],\n",
      "    (49, '2d'): [False, False, False],\n",
      "    (49, '2e'): [False, False, False],\n",
      "    (49, '2f'): [False, False, False],\n",
      "    (49, '2g'): [False, False, False],\n",
      "    (49, '2h'): [False, False, False],\n",
      "    (49, '4i'): [True, False, False],\n",
      "    (49, '4j'): [True, False, False],\n",
      "    (49, '4k'): [False, True, False],\n",
      "    (49, '4l'): [False, True, False],\n",
      "    (49, '4m'): [False, False, True],\n",
      "    (49, '4n'): [False, False, True],\n",
      "    (49, '4o'): [False, False, True],\n",
      "    (49, '4p'): [False, False, True],\n",
      "    (49, '4q'): [True, True, False],\n",
      "    (49, '8r'): [True, True, True],\n",
      "    (50, '2a'): [False, False, False],\n",
      "    (50, '2b'): [False, False, False],\n",
      "    (50, '2c'): [False, False, False],\n",
      "    (50, '2d'): [False, False, False],\n",
      "    (50, '4e'): [False, False, False],\n",
      "    (50, '4f'): [False, False, False],\n",
      "    (50, '4g'): [True, False, False],\n",
      "    (50, '4h'): [True, False, False],\n",
      "    (50, '4i'): [False, True, False],\n",
      "    (50, '4j'): [False, True, False],\n",
      "    (50, '4k'): [False, False, True],\n",
      "    (50, '4l'): [False, False, True],\n",
      "    (50, '8m'): [True, True, True],\n",
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    {
     "name": "stdout",
     "output_type": "stream",
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      "    (142, '32g'): [True, True, True],\n",
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      "    (142, '8b'): [False, False, False],\n",
      "    (143, '1a'): [False, False, True],\n",
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      "    (143, '1c'): [False, False, True],\n",
      "    (143, '3d'): [True, True, True],\n",
      "    (144, '3a'): [True, True, True],\n",
      "    (145, '3a'): [True, True, True],\n",
      "    (146, '3a'): [False, False, True],\n",
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      "    (147, '1a'): [False, False, False],\n",
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      "    (147, '2c'): [False, False, True],\n",
      "    (147, '2d'): [False, False, True],\n",
      "    (147, '3e'): [False, False, False],\n",
      "    (147, '3f'): [False, False, False],\n",
      "    (147, '6g'): [True, True, True],\n",
      "    (148, '18f'): [True, True, True],\n",
      "    (148, '3a'): [False, False, False],\n",
      "    (148, '3b'): [False, False, False],\n",
      "    (148, '6c'): [False, False, True],\n",
      "    (148, '9d'): [False, False, False],\n",
      "    (148, '9e'): [False, False, False],\n",
      "    (149, '1a'): [False, False, False],\n",
      "    (149, '1b'): [False, False, False],\n",
      "    (149, '1c'): [False, False, False],\n",
      "    (149, '1d'): [False, False, False],\n",
      "    (149, '1e'): [False, False, False],\n",
      "    (149, '1f'): [False, False, False],\n",
      "    (149, '2g'): [False, False, True],\n",
      "    (149, '2h'): [False, False, True],\n",
      "    (149, '2i'): [False, False, True],\n",
      "    (149, '3j'): [True, False, False],\n",
      "    (149, '3k'): [True, False, False],\n",
      "    (149, '6l'): [True, True, True],\n",
      "    (150, '1a'): [False, False, False],\n",
      "    (150, '1b'): [False, False, False],\n",
      "    (150, '2c'): [False, False, True],\n",
      "    (150, '2d'): [False, False, True],\n",
      "    (150, '3e'): [True, False, False],\n",
      "    (150, '3f'): [True, False, False],\n",
      "    (150, '6g'): [True, True, True],\n",
      "    (151, '3a'): [True, False, False],\n",
      "    (151, '3b'): [True, False, False],\n",
      "    (151, '6c'): [True, True, True],\n",
      "    (152, '3a'): [True, False, False],\n",
      "    (152, '3b'): [True, False, False],\n",
      "    (152, '6c'): [True, True, True],\n",
      "    (153, '3a'): [True, False, False],\n",
      "    (153, '3b'): [True, False, False],\n",
      "    (153, '6c'): [True, True, True],\n",
      "    (154, '3a'): [True, False, False],\n",
      "    (154, '3b'): [True, False, False],\n",
      "    (154, '6c'): [True, True, True],\n",
      "    (155, '18f'): [True, True, True],\n",
      "    (155, '3a'): [False, False, False],\n",
      "    (155, '3b'): [False, False, False],\n",
      "    (155, '6c'): [False, False, True],\n",
      "    (155, '9d'): [True, False, False],\n",
      "    (155, '9e'): [True, False, False],\n",
      "    (156, '1a'): [False, False, True],\n",
      "    (156, '1b'): [False, False, True],\n",
      "    (156, '1c'): [False, False, True],\n",
      "    (156, '3d'): [True, False, True],\n",
      "    (156, '6e'): [True, True, True],\n",
      "    (157, '1a'): [False, False, True],\n",
      "    (157, '2b'): [False, False, True],\n",
      "    (157, '3c'): [True, False, True],\n",
      "    (157, '6d'): [True, True, True],\n",
      "    (158, '2a'): [False, False, True],\n",
      "    (158, '2b'): [False, False, True],\n",
      "    (158, '2c'): [False, False, True],\n",
      "    (158, '6d'): [True, True, True],\n",
      "    (159, '2a'): [False, False, True],\n",
      "    (159, '2b'): [False, False, True],\n",
      "    (159, '6c'): [True, True, True],\n",
      "    (160, '18c'): [True, True, True],\n",
      "    (160, '3a'): [False, False, True],\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "    (160, '9b'): [True, False, True],\n",
      "    (161, '18b'): [True, True, True],\n",
      "    (161, '6a'): [False, False, True],\n",
      "    (162, '12l'): [True, True, True],\n",
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      "    (162, '2c'): [False, False, False],\n",
      "    (162, '2d'): [False, False, False],\n",
      "    (162, '2e'): [False, False, True],\n",
      "    (162, '3f'): [False, False, False],\n",
      "    (162, '3g'): [False, False, False],\n",
      "    (162, '4h'): [False, False, True],\n",
      "    (162, '6i'): [True, False, False],\n",
      "    (162, '6j'): [True, False, False],\n",
      "    (162, '6k'): [True, False, True],\n",
      "    (163, '12i'): [True, True, True],\n",
      "    (163, '2a'): [False, False, False],\n",
      "    (163, '2b'): [False, False, False],\n",
      "    (163, '2c'): [False, False, False],\n",
      "    (163, '2d'): [False, False, False],\n",
      "    (163, '4e'): [False, False, True],\n",
      "    (163, '4f'): [False, False, True],\n",
      "    (163, '6g'): [False, False, False],\n",
      "    (163, '6h'): [True, False, False],\n",
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      "    (164, '2c'): [False, False, True],\n",
      "    (164, '2d'): [False, False, True],\n",
      "    (164, '3e'): [False, False, False],\n",
      "    (164, '3f'): [False, False, False],\n",
      "    (164, '6g'): [True, False, False],\n",
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      "    (169, '6a'): [True, True, True],\n",
      "    (170, '6a'): [True, True, True],\n",
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      "    (196, '48h'): [True, True, True],\n",
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      "    (196, '4d'): [False, False, False],\n",
      "    (197, '12d'): [True, False, False],\n",
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      "    (200, '1a'): [False, False, False],\n",
      "    (200, '1b'): [False, False, False],\n",
      "    (200, '24l'): [True, True, True],\n",
      "    (200, '3c'): [False, False, False],\n",
      "    (200, '3d'): [False, False, False],\n",
      "    (200, '6e'): [True, False, False],\n",
      "    (200, '6f'): [True, False, False],\n",
      "    (200, '6g'): [True, False, False],\n",
      "    (200, '6h'): [True, False, False],\n",
      "    (200, '8i'): [True, False, False],\n",
      "    (201, '12f'): [True, False, False],\n",
      "    (201, '12g'): [True, False, False],\n",
      "    (201, '24h'): [True, True, True],\n",
      "    (201, '2a'): [False, False, False],\n",
      "    (201, '4b'): [False, False, False],\n",
      "    (201, '4c'): [False, False, False],\n",
      "    (201, '6d'): [False, False, False],\n",
      "    (201, '8e'): [True, False, False],\n",
      "    (202, '24d'): [False, False, False],\n",
      "    (202, '24e'): [True, False, False],\n",
      "    (202, '32f'): [True, False, False],\n",
      "    (202, '48g'): [True, False, False],\n",
      "    (202, '48h'): [False, True, True],\n",
      "    (202, '4a'): [False, False, False],\n",
      "    (202, '4b'): [False, False, False],\n",
      "    (202, '8c'): [False, False, False],\n",
      "    (202, '96i'): [True, True, True],\n",
      "    (203, '16c'): [False, False, False],\n",
      "    (203, '16d'): [False, False, False],\n",
      "    (203, '32e'): [True, False, False],\n",
      "    (203, '48f'): [True, False, False],\n",
      "    (203, '8a'): [False, False, False],\n",
      "    (203, '8b'): [False, False, False],\n",
      "    (203, '96g'): [True, True, True],\n",
      "    (204, '12d'): [True, False, False],\n",
      "    (204, '12e'): [True, False, False],\n",
      "    (204, '16f'): [True, False, False],\n",
      "    (204, '24g'): [False, True, True],\n",
      "    (204, '2a'): [False, False, False],\n",
      "    (204, '48h'): [True, True, True],\n",
      "    (204, '6b'): [False, False, False],\n",
      "    (204, '8c'): [False, False, False],\n",
      "    (205, '24d'): [True, True, True],\n",
      "    (205, '4a'): [False, False, False],\n",
      "    (205, '4b'): [False, False, False],\n",
      "    (205, '8c'): [True, False, False],\n",
      "    (206, '16c'): [True, False, False],\n",
      "    (206, '24d'): [True, False, False],\n",
      "    (206, '48e'): [True, True, True],\n",
      "    (206, '8a'): [False, False, False],\n",
      "    (206, '8b'): [False, False, False],\n",
      "    (207, '12h'): [True, False, False],\n",
      "    (207, '12i'): [False, True, False],\n",
      "    (207, '12j'): [False, True, False],\n",
      "    (207, '1a'): [False, False, False],\n",
      "    (207, '1b'): [False, False, False],\n",
      "    (207, '24k'): [True, True, True],\n",
      "    (207, '3c'): [False, False, False],\n",
      "    (207, '3d'): [False, False, False],\n",
      "    (207, '6e'): [True, False, False],\n",
      "    (207, '6f'): [True, False, False],\n",
      "    (207, '8g'): [True, False, False],\n",
      "    (208, '12h'): [True, False, False],\n",
      "    (208, '12i'): [True, False, False],\n",
      "    (208, '12j'): [True, False, False],\n",
      "    (208, '12k'): [False, True, False],\n",
      "    (208, '12l'): [False, True, False],\n",
      "    (208, '24m'): [True, True, True],\n",
      "    (208, '2a'): [False, False, False],\n",
      "    (208, '4b'): [False, False, False],\n",
      "    (208, '4c'): [False, False, False],\n",
      "    (208, '6d'): [False, False, False],\n",
      "    (208, '6e'): [False, False, False],\n",
      "    (208, '6f'): [False, False, False],\n",
      "    (208, '8g'): [True, False, False],\n",
      "    (209, '24d'): [False, False, False],\n",
      "    (209, '24e'): [True, False, False],\n",
      "    (209, '32f'): [True, False, False],\n",
      "    (209, '48g'): [False, True, False],\n",
      "    (209, '48h'): [False, True, False],\n",
      "    (209, '48i'): [True, False, False],\n",
      "    (209, '4a'): [False, False, False],\n",
      "    (209, '4b'): [False, False, False],\n",
      "    (209, '8c'): [False, False, False],\n",
      "    (209, '96j'): [True, True, True],\n",
      "    (210, '16c'): [False, False, False],\n",
      "    (210, '16d'): [False, False, False],\n",
      "    (210, '32e'): [True, False, False],\n",
      "    (210, '48f'): [True, False, False],\n",
      "    (210, '48g'): [False, True, False],\n",
      "    (210, '8a'): [False, False, False],\n",
      "    (210, '8b'): [False, False, False],\n",
      "    (210, '96h'): [True, True, True],\n",
      "    (211, '12d'): [False, False, False],\n",
      "    (211, '12e'): [True, False, False],\n",
      "    (211, '16f'): [True, False, False],\n",
      "    (211, '24g'): [True, False, False],\n",
      "    (211, '24h'): [False, True, False],\n",
      "    (211, '24i'): [False, True, False],\n",
      "    (211, '2a'): [False, False, False],\n",
      "    (211, '48j'): [True, True, True],\n",
      "    (211, '6b'): [False, False, False],\n",
      "    (211, '8c'): [False, False, False],\n",
      "    (212, '12d'): [False, True, False],\n",
      "    (212, '24e'): [True, True, True],\n",
      "    (212, '4a'): [False, False, False],\n",
      "    (212, '4b'): [False, False, False],\n",
      "    (212, '8c'): [True, False, False],\n",
      "    (213, '12d'): [False, True, False],\n",
      "    (213, '24e'): [True, True, True],\n",
      "    (213, '4a'): [False, False, False],\n",
      "    (213, '4b'): [False, False, False],\n",
      "    (213, '8c'): [True, False, False],\n",
      "    (214, '12c'): [False, False, False],\n",
      "    (214, '12d'): [False, False, False],\n",
      "    (214, '16e'): [True, False, False],\n",
      "    (214, '24f'): [True, False, False],\n",
      "    (214, '24g'): [False, True, False],\n",
      "    (214, '24h'): [False, True, False],\n",
      "    (214, '48i'): [True, True, True],\n",
      "    (214, '8a'): [False, False, False],\n",
      "    (214, '8b'): [False, False, False],\n",
      "    (215, '12h'): [True, False, False],\n",
      "    (215, '12i'): [True, False, True],\n",
      "    (215, '1a'): [False, False, False],\n",
      "    (215, '1b'): [False, False, False],\n",
      "    (215, '24j'): [True, True, True],\n",
      "    (215, '3c'): [False, False, False],\n",
      "    (215, '3d'): [False, False, False],\n",
      "    (215, '4e'): [True, False, False],\n",
      "    (215, '6f'): [True, False, False],\n",
      "    (215, '6g'): [True, False, False],\n",
      "    (216, '16e'): [True, False, False],\n",
      "    (216, '24f'): [True, False, False],\n",
      "    (216, '24g'): [True, False, False],\n",
      "    (216, '48h'): [True, False, True],\n",
      "    (216, '4a'): [False, False, False],\n",
      "    (216, '4b'): [False, False, False],\n",
      "    (216, '4c'): [False, False, False],\n",
      "    (216, '4d'): [False, False, False],\n",
      "    (216, '96i'): [True, True, True],\n",
      "    (217, '12d'): [False, False, False],\n",
      "    (217, '12e'): [True, False, False],\n",
      "    (217, '24f'): [True, False, False],\n",
      "    (217, '24g'): [True, False, True],\n",
      "    (217, '2a'): [False, False, False],\n",
      "    (217, '48h'): [True, True, True],\n",
      "    (217, '6b'): [False, False, False],\n",
      "    (217, '8c'): [True, False, False],\n",
      "    (218, '12f'): [True, False, False],\n",
      "    (218, '12g'): [True, False, False],\n",
      "    (218, '12h'): [True, False, False],\n",
      "    (218, '24i'): [True, True, True],\n",
      "    (218, '2a'): [False, False, False],\n",
      "    (218, '6b'): [False, False, False],\n",
      "    (218, '6c'): [False, False, False],\n",
      "    (218, '6d'): [False, False, False],\n",
      "    (218, '8e'): [True, False, False],\n",
      "    (219, '24c'): [False, False, False],\n",
      "    (219, '24d'): [False, False, False],\n",
      "    (219, '32e'): [True, False, False],\n",
      "    (219, '48f'): [True, False, False],\n",
      "    (219, '48g'): [True, False, False],\n",
      "    (219, '8a'): [False, False, False],\n",
      "    (219, '8b'): [False, False, False],\n",
      "    (219, '96h'): [True, True, True],\n",
      "    (220, '12a'): [False, False, False],\n",
      "    (220, '12b'): [False, False, False],\n",
      "    (220, '16c'): [True, False, False],\n",
      "    (220, '24d'): [True, False, False],\n",
      "    (220, '48e'): [True, True, True],\n",
      "    (221, '12h'): [True, False, False],\n",
      "    (221, '12i'): [False, True, False],\n",
      "    (221, '12j'): [False, True, False],\n",
      "    (221, '1a'): [False, False, False],\n",
      "    (221, '1b'): [False, False, False],\n",
      "    (221, '24k'): [False, True, True],\n",
      "    (221, '24l'): [False, True, True],\n",
      "    (221, '24m'): [True, False, True],\n",
      "    (221, '3c'): [False, False, False],\n",
      "    (221, '3d'): [False, False, False],\n",
      "    (221, '48n'): [True, True, True],\n",
      "    (221, '6e'): [True, False, False],\n",
      "    (221, '6f'): [True, False, False],\n",
      "    (221, '8g'): [True, False, False],\n",
      "    (222, '12d'): [False, False, False],\n",
      "    (222, '12e'): [True, False, False],\n",
      "    (222, '16f'): [True, False, False],\n",
      "    (222, '24g'): [True, False, False],\n",
      "    (222, '24h'): [False, True, False],\n",
      "    (222, '2a'): [False, False, False],\n",
      "    (222, '48i'): [True, True, True],\n",
      "    (222, '6b'): [False, False, False],\n",
      "    (222, '8c'): [False, False, False],\n",
      "    (223, '12f'): [True, False, False],\n",
      "    (223, '12g'): [True, False, False],\n",
      "    (223, '12h'): [True, False, False],\n",
      "    (223, '16i'): [True, False, False],\n",
      "    (223, '24j'): [False, True, False],\n",
      "    (223, '24k'): [False, True, True],\n",
      "    (223, '2a'): [False, False, False],\n",
      "    (223, '48l'): [True, True, True],\n",
      "    (223, '6b'): [False, False, False],\n",
      "    (223, '6c'): [False, False, False],\n",
      "    (223, '6d'): [False, False, False],\n",
      "    (223, '8e'): [False, False, False],\n",
      "    (224, '12f'): [False, False, False],\n",
      "    (224, '12g'): [True, False, False],\n",
      "    (224, '24h'): [True, False, False],\n",
      "    (224, '24i'): [False, True, False],\n",
      "    (224, '24j'): [False, True, False],\n",
      "    (224, '24k'): [True, False, True],\n",
      "    (224, '2a'): [False, False, False],\n",
      "    (224, '48l'): [True, True, True],\n",
      "    (224, '4b'): [False, False, False],\n",
      "    (224, '4c'): [False, False, False],\n",
      "    (224, '6d'): [False, False, False],\n",
      "    (224, '8e'): [True, False, False],\n",
      "    (225, '192l'): [True, True, True],\n",
      "    (225, '24d'): [False, False, False],\n",
      "    (225, '24e'): [True, False, False],\n",
      "    (225, '32f'): [True, False, False],\n",
      "    (225, '48g'): [True, False, False],\n",
      "    (225, '48h'): [False, True, False],\n",
      "    (225, '48i'): [False, True, False],\n",
      "    (225, '4a'): [False, False, False],\n",
      "    (225, '4b'): [False, False, False],\n",
      "    (225, '8c'): [False, False, False],\n",
      "    (225, '96j'): [False, True, True],\n",
      "    (225, '96k'): [True, False, True],\n",
      "    (226, '192j'): [True, True, True],\n",
      "    (226, '24c'): [False, False, False],\n",
      "    (226, '24d'): [False, False, False],\n",
      "    (226, '48e'): [True, False, False],\n",
      "    (226, '48f'): [True, False, False],\n",
      "    (226, '64g'): [True, False, False],\n",
      "    (226, '8a'): [False, False, False],\n",
      "    (226, '8b'): [False, False, False],\n",
      "    (226, '96h'): [False, True, False],\n",
      "    (226, '96i'): [False, True, True],\n",
      "    (227, '16c'): [False, False, False],\n",
      "    (227, '16d'): [False, False, False],\n",
      "    (227, '192i'): [True, True, True],\n",
      "    (227, '32e'): [True, False, False],\n",
      "    (227, '48f'): [True, False, False],\n",
      "    (227, '8a'): [False, False, False],\n",
      "    (227, '8b'): [False, False, False],\n",
      "    (227, '96g'): [True, False, True],\n",
      "    (227, '96h'): [False, True, False],\n",
      "    (228, '16a'): [False, False, False],\n",
      "    (228, '192h'): [True, True, True],\n",
      "    (228, '32b'): [False, False, False],\n",
      "    (228, '32c'): [False, False, False],\n",
      "    (228, '48d'): [False, False, False],\n",
      "    (228, '64e'): [True, False, False],\n",
      "    (228, '96f'): [True, False, False],\n",
      "    (228, '96g'): [False, True, False],\n",
      "    (229, '12d'): [False, False, False],\n",
      "    (229, '12e'): [True, False, False],\n",
      "    (229, '16f'): [True, False, False],\n",
      "    (229, '24g'): [True, False, False],\n",
      "    (229, '24h'): [False, True, False],\n",
      "    (229, '2a'): [False, False, False],\n",
      "    (229, '48i'): [False, True, False],\n",
      "    (229, '48j'): [False, True, True],\n",
      "    (229, '48k'): [True, False, True],\n",
      "    (229, '6b'): [False, False, False],\n",
      "    (229, '8c'): [False, False, False],\n",
      "    (229, '96l'): [True, True, True],\n",
      "    (230, '16a'): [False, False, False],\n",
      "    (230, '16b'): [False, False, False],\n",
      "    (230, '24c'): [False, False, False],\n",
      "    (230, '24d'): [False, False, False],\n",
      "    (230, '32e'): [True, False, False],\n",
      "    (230, '48f'): [True, False, False],\n",
      "    (230, '48g'): [False, True, False],\n",
      "    (230, '96h'): [True, True, True]}\n"
     ]
    }
   ],
   "source": [
    "sgwyck2qemask = {}\n",
    "for sg,table in new_table.iteritems():\n",
    "    #sgwyck2qewyck[sg] = {}\n",
    "    for it in table['Multiplicity']:\n",
    "        wyck,mult,site_gen = table['Wyckoff letter'][it],table['Multiplicity'][it],WyckTable[sg]['Site generator'][it]\n",
    "        sss = np.array(site_gen,dtype=np.dtype(object))\n",
    "        mask = np.zeros((3,),bool)\n",
    "#         if it>0:\n",
    "#             if 'x' in sss[[1,2]]:\n",
    "#                 print site_gen,sg\n",
    "#             if 'y' in sss[[0,2]]:\n",
    "#                 print site_gen,sg\n",
    "#             if 'z' in sss[[1,0]]:\n",
    "#                 print site_gen,sg\n",
    "                \n",
    "        for gen in site_gen:\n",
    "            if isinstance(gen,float):\n",
    "                continue\n",
    "            if 'x' in gen:\n",
    "                mask[0] = True\n",
    "            if 'y' in gen:\n",
    "                mask[1] = True\n",
    "            if 'z' in gen:\n",
    "                mask[2] = True\n",
    "        sgwyck2qemask[(sg,'{}{}'.format(mult,wyck))] = list(mask)\n",
    "pp.pprint(sgwyck2qemask)      "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 109,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[   (33, '4a'),\n",
      "    (226, '8a'),\n",
      "    (227, '8a'),\n",
      "    (4, '2a'),\n",
      "    (7, '2a'),\n",
      "    (9, '4a'),\n",
      "    (170, '6a'),\n",
      "    (225, '4a'),\n",
      "    (76, '4a'),\n",
      "    (78, '4a'),\n",
      "    (144, '3a'),\n",
      "    (145, '3a'),\n",
      "    (19, '4a'),\n",
      "    (169, '6a'),\n",
      "    (228, '16a'),\n",
      "    (29, '4a')]\n"
     ]
    }
   ],
   "source": [
    "\n",
    "dont_print_wyck_dict = {\n",
    "    4: ['2a'],\n",
    "    7: ['2a'],\n",
    "    9: ['4a'],\n",
    "    19: ['4a'],\n",
    "    29: ['4a'],\n",
    "    33: ['4a'],\n",
    "    76: ['4a'],\n",
    "    78: ['4a'],\n",
    "    144: ['3a'],\n",
    "    145: ['3a'],\n",
    "    169: ['6a'],\n",
    "    170: ['6a'],\n",
    "    225: ['4a'],\n",
    "    226: ['8a'],\n",
    "    227: ['8a'],\n",
    "    228: ['16a'],\n",
    "}\n",
    "aaa = []\n",
    "for k,v in dont_print_wyck_dict.iteritems():\n",
    "    aaa.append((k,v[0]))\n",
    "pp.pprint(aaa)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "# make input"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "   Multiplicity Wyckoff letter Site symmetry    Site generator\n",
      "0            16              i             1         [x, y, z]\n",
      "1             8              h           ..2   [x, x+0.5, 0.0]\n",
      "2             8              g           2..     [0.0, 0.5, z]\n",
      "3             8              f           2..     [0.0, 0.0, z]\n",
      "4             8              e           ..2      [x, x, 0.25]\n",
      "5             4              d          2.22   [0.0, 0.5, 0.0]\n",
      "6             4              c          -4..  [0.0, 0.5, 0.25]\n",
      "7             4              b          -4..   [0.0, 0.0, 0.0]\n",
      "8             4              a          2.22  [0.0, 0.0, 0.25]\n"
     ]
    },
    {
     "data": {
      "text/plain": [
       "9"
      ]
     },
     "execution_count": 28,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "print WyckTable[120]\n",
    "len(WyckTable[120])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## make the initial srtucture"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 99,
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[[ 0.1  0.4  0.6]\n",
      " [ 0.9  0.6  0.6]\n",
      " [ 0.1  0.6  0.1]\n",
      " [ 0.9  0.4  0.1]\n",
      " [ 0.4  0.1  0.9]\n",
      " [ 0.6  0.9  0.9]\n",
      " [ 0.4  0.9  0.4]\n",
      " [ 0.6  0.1  0.4]]\n"
     ]
    }
   ],
   "source": [
    "cc = crystal(symbols=['Si'], basis=[0.1,0.4,0.6], spacegroup=86, cellpar=[1,1,1,90,90,90],symprec=1e-5, pbc=True)\n",
    "print cc.get_scaled_positions()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 97,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.745 0.646 0.425\n",
      "(Atoms(symbols='Si2', pbc=True, cell=[0.999701798109813, 7.282, 7.105]), 26, ['b'])\n",
      "[[ 0.5    0.646  0.425]\n",
      " [ 0.5    0.354  0.925]]\n"
     ]
    }
   ],
   "source": [
    "seed = 53485\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "\n",
    "out = input2crystal(sites_z,seed,vdw_ratio,WyckTable)\n",
    "print out\n",
    "print out[0].get_scaled_positions()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## unskew cell"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.0\n"
     ]
    }
   ],
   "source": [
    "seed = 86\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "sg = 191\n",
    "cc = input2crystal(sites_z,seed,vdw_ratio,WyckTable,sg)[0]\n",
    "\n",
    "frame = cc.copy()\n",
    "lattice = frame.get_cell()\n",
    "lengths = frame.get_cell_lengths_and_angles()[:3]\n",
    "angles = np.cos(frame.get_cell_lengths_and_angles()[3:]*d2r)\n",
    "\n",
    "max_angle2ij = {0:(0,1),1:(0,2),2:(1,2)}\n",
    "for max_angle in np.where(np.abs(angles)>0.5)[0]:\n",
    "    \n",
    "    i,j = max_angle2ij[max_angle]\n",
    "    if lengths[i] > lengths[j]:\n",
    "        i,j = j,i \n",
    "    lattice[j,:] = lattice[j,:] - np.round(angles[max_angle]) * lattice[i,:]\n",
    "    \n",
    "frame.set_cell(lattice)\n",
    "frame.wrap()\n",
    "\n",
    "print compare(cc,frame)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 41,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "view(cc)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "frame = unskewCell(cc)\n",
    "view([frame,cc])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## LJ"
   ]
  },
  {
   "cell_type": "raw",
   "metadata": {
    "hidden": true
   },
   "source": [
    "<LJ_params n_types=\"3\" label=\"default\">\n",
    "\n",
    "<per_type_data type=\"1\" atomic_num=\"29\" />\n",
    "<per_type_data type=\"2\" atomic_num=\"79\" />\n",
    "<per_type_data type=\"3\" atomic_num=\"47\" />\n",
    "<per_pair_data type1=\"1\" type2=\"1\" sigma=\"4.0\" eps6=\"1.0\" eps12=\"1.0\" cutoff=\"6.0\" energy_shift=\"F\" linear_force_shift=\"F\" />\n",
    "<per_pair_data type1=\"2\" type2=\"2\" sigma=\"5.0\" eps6=\"2.0\" eps12=\"2.0\" cutoff=\"7.5\" energy_shift=\"F\" linear_force_shift=\"F\" />\n",
    "<per_pair_data type1=\"1\" type2=\"2\" sigma=\"4.5\" eps6=\"1.5\" eps12=\"1.5\" cutoff=\"6.75\" energy_shift=\"F\" linear_force_shift=\"F\" />\n",
    "<per_pair_data type1=\"3\" type2=\"3\" sigma=\"1.9\" eps6=\"1.5\" eps12=\"1.5\" cutoff=\"4.5\" energy_shift=\"F\" linear_force_shift=\"F\" />\n",
    "</LJ_params>"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2.06688502609 6.20065507826\n"
     ]
    }
   ],
   "source": [
    "seed = 1\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "# sg = 191\n",
    "ff = 2**(1./6.)\n",
    "r = z2Covalentradius[14]\n",
    "sigma = 2*r/ff\n",
    "r_c = 3.*sigma\n",
    "print sigma,r_c"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 69,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([ -2.42259900e+04,   4.91498744e-03,   6.31512357e-03,\n",
       "         4.19232592e-21,  -0.00000000e+00,  -4.19232592e-21])"
      ]
     },
     "execution_count": 69,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "crystal,sg,wki = input2crystal(sites_z,seed,vdw_ratio)\n",
    "pr = 1e-2\n",
    "pressure = np.eye(3)*pr\n",
    "\n",
    "param_str,cutoff_max = make_LJ_input(sites_z)\n",
    "cc_qp = ase2qp(crystal)\n",
    "pot = Potential('IP LJ',param_str=param_str)\n",
    "cc_qp.set_calculator(pot)\n",
    "\n",
    "cc_qp.get_stress()\n",
    "# minimiser = Minim(cc_qp, relax_positions=True, relax_cell=True,logfile=None,method='fire',\n",
    "#                   external_pressure=None,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=True)\n",
    "# minimiser.run(fmax=1e-5,steps=1e6)\n",
    "\n",
    "\n",
    "\n",
    "# view([crystal,cc_qp])\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 67,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CPU times: user 15.3 s, sys: 524 ms, total: 15.9 s\n",
      "Wall time: 15.9 s\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "crystal,sg,wki = input2crystal(sites_z,seed,vdw_ratio,WyckTable)\n",
    "pr = 1e-0\n",
    "pressure = np.eye(3)*pr\n",
    "\n",
    "param_str = make_LJ_input(sites_z)\n",
    "cc_qp = ase2qp(crystal)\n",
    "pot = Potential('IP LJ',param_str=param_str)\n",
    "cc_qp.set_calculator(pot)\n",
    "cc_qp = LJrelax(cc_qp,FIRE,optimizerOptions={'dtmax':10.,'dt':0.1,'finc':1.1, \n",
    "                                             'fdec':0.5, 'astart':0.1, 'fa':0.99, 'a':0.1},\n",
    "                runOptions={'fmax':1e-5,'steps':1e4})\n",
    "cc_qp = ase2qp(cc_qp)\n",
    "#view([crystal,cc_qp])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "%%time\n",
    "for seed in range(100):\n",
    "    crystal,sg,wki = input2crystal(sites_z,seed,vdw_ratio,WyckTable)\n",
    "    pr = 1e-0\n",
    "    pressure = np.eye(3)*pr\n",
    "\n",
    "    param_str = make_LJ_input(sites_z)\n",
    "    cc_qp = ase2qp(crystal)\n",
    "    pot = Potential('IP LJ',param_str=param_str)\n",
    "    cc_qp.set_calculator(pot)\n",
    "\n",
    "\n",
    "    minimiser = Minim(cc_qp, relax_positions=True, relax_cell=True,logfile='-',method='fire',\n",
    "                      external_pressure=None,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=None)\n",
    "    minimiser.run(fmax=1e-5,steps=1e6)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "Minim?"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "dt=0.1, maxmove=0.2, dtmax=1.0, Nmin=5, finc=1.1, fdec=0.5, astart=0.1, fa=0.99, a=0.1,"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0, external_pressure=None, use_precond=0"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "108 ['d']\n"
     ]
    }
   ],
   "source": [
    "crystal,sg,wki = input2crystal([14],14,1.5,WyckTable)\n",
    "print sg,wki\n",
    "view(crystal)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Atoms(symbols='Si', pbc=True, cell=[[nan, nan, nan], [-1.3442709097535988, 3.9040461986495787, 0.0], [nan, nan, nan]])"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "crystal"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.0\n"
     ]
    }
   ],
   "source": [
    "aa = ase2qp(crystal)\n",
    "print aa.get_all_distances().min()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.162183963368\n",
      "0.162183963193\n"
     ]
    }
   ],
   "source": [
    "crystal,sg,wki = input2crystal([14],14,1.5,WyckTable)\n",
    "\n",
    "cc_qp = ase2qp(crystal)\n",
    "\n",
    "Natom = cc_qp.get_number_of_atoms()\n",
    "print (cc_qp.get_all_distances() + np.eye(Natom)).min()\n",
    "aa.rattle(1e-10)\n",
    "print (cc_qp.get_all_distances() + np.eye(Natom)).min()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "<LJ_params n_types=\"1\" label=\"default\"> <per_type_data type=\"1\" atomic_num=\"14\" /> <per_pair_data type1=\"1\" type2=\"1\" sigma=\"2.06688502609\" eps6=\"1.0\" eps12=\"1.0\" cutoff=\"6.20065507826\" energy_shift=\"F\" linear_force_shift=\"F\" /> </LJ_params>\n"
     ]
    }
   ],
   "source": [
    "seed = 5348\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "\n",
    "crystal,sg,wki = input2crystal(sites_z,seed,vdw_ratio,WyckTable)\n",
    "pr = 1e-2\n",
    "pressure = np.eye(3)*pr\n",
    "\n",
    "param_str,max_cutoff = make_LJ_input(sites_z)\n",
    "print param_str\n",
    "cc_qp = ase2qp(unskewCell(crystal))\n",
    "pot = Potential('IP LJ',param_str=param_str)\n",
    "cc_qp.set_calculator(pot)\n",
    "cc_qp.set_cutoff(max_cutoff,0.5)\n",
    "Natom = cc_qp.get_number_of_atoms()\n",
    "\n",
    "dyn = FIRE(cc_qp, logfile=None)\n",
    "mf = np.linalg.norm(cc_qp.get_forces(), axis=1).max()\n",
    "while mf > 1e5:\n",
    "    dyn.run(**{'fmax': 3e-2, 'steps': 1})\n",
    "    mf = np.linalg.norm(cc_qp.get_forces(), axis=1).max()\n",
    "\n",
    "minimiser = Minim(cc_qp, relax_positions=True, relax_cell=True,logfile='-',method='fire',\n",
    "                  external_pressure=pressure,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=None)\n",
    "\n",
    "minimiser.run(fmax=1e-2,steps=1e6)\n",
    "\n",
    "minimiser = Minim(cc_qp, relax_positions=True, relax_cell=True,logfile='-',method='fire',\n",
    "                  external_pressure=None,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=None)\n",
    "\n",
    "minimiser.run(fmax=1e-6,steps=1e6)\n",
    "\n",
    "view([crystal,cc_qp])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "def atoms2np(crystal):\n",
    "    lattice = crystal.get_cell()\n",
    "    positions = crystal.get_positions()\n",
    "    numbers = crystal.get_atomic_numbers()\n",
    "    return numbers,positions,lattice\n",
    "def np2atoms(numbers,positions,lattice,type='ase'):\n",
    "    if type == 'ase':\n",
    "        from ase import Atoms as aseAtoms\n",
    "        crystal = aseAtoms(numbers=numbers,cell=lattice,positions=positions)\n",
    "    elif type == 'quippy':\n",
    "        from quippy import Atoms as qpAtoms\n",
    "        crystal = qpAtoms(numbers=numbers,cell=lattice,positions=positions)\n",
    "    else:\n",
    "        raise TypeError('Not recognised input type {}'.format(type))\n",
    "    return crystal"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {
    "code_folding": [
     0
    ],
    "hidden": true
   },
   "outputs": [],
   "source": [
    "def LJ_vcrelax(sites_z,numbers,positions,lattice,isotropic_external_pressure=1e-2):\n",
    "    from quippy.potential import Potential, Minim\n",
    "    from ase.optimize import  FIRE\n",
    "    import numpy as np\n",
    "    \n",
    "    crystal = np2atoms(numbers,positions,lattice,type='quippy')\n",
    "    \n",
    "    pressure_tensor = np.eye(3)*isotropic_external_pressure\n",
    "    # get the string to setup the quippy LJ potential (parameters and species)\n",
    "    param_str,max_cutoff = make_LJ_input(sites_z)\n",
    "    \n",
    "    pot = Potential('IP LJ',param_str=param_str)\n",
    "    crystal.set_calculator(pot)\n",
    "    crystal.set_cutoff(max_cutoff,0.5)\n",
    "    \n",
    "    # use ASE fire implementation to relax the internal d.o.g. to make sure atoms are not too close to each other \n",
    "    # when optimizing with quippy's fire implemnetation (it crashes otherwise)\n",
    "    dyn = FIRE(crystal, logfile=None)\n",
    "    max_force = np.linalg.norm(crystal.get_forces(), axis=1).max()\n",
    "    # the threshold here make sure that quippy will not exit with out of memory error\n",
    "    while max_force > 1e5:\n",
    "        dyn.run(**{'fmax': 3e-2, 'steps': 1})\n",
    "        max_force = np.linalg.norm(crystal.get_forces(), axis=1).max()\n",
    "    \n",
    "    # 1st round of vc relax with external isotropic pressure\n",
    "    minimiser = Minim(crystal, relax_positions=True, relax_cell=True,logfile='-',method='fire',\n",
    "                      external_pressure=pressure_tensor,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=None)\n",
    "\n",
    "    minimiser.run(fmax=5e-3,steps=1e6)\n",
    "    \n",
    "    # 2nd round of vc relax without external isotropic pressure\n",
    "    minimiser = Minim(crystal, relax_positions=True, relax_cell=True,logfile='-',method='fire',\n",
    "                      external_pressure=None,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=None)\n",
    "\n",
    "    minimiser.run(fmax=1e-6,steps=1e6)\n",
    "    \n",
    "    crystal.wrap()\n",
    "    \n",
    "    numbers,positions,lattice = atoms2np(crystal)\n",
    "    \n",
    "    return numbers,positions,lattice"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## test "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 153,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "def make_LJ_input(crystal,LJ_parameters):\n",
    "    atomic_nums = np.unique(crystal.get_atomic_numbers())\n",
    "    n_types = len(atomic_nums)\n",
    "    types = range(1 ,n_types +1)\n",
    "    ids = range(n_types)\n",
    "    sigmas,epsilons,cutoffs = LJ_parameters['sigmas'],LJ_parameters['epsilons'],LJ_parameters['cutoffs']\n",
    "\n",
    "    param_str = []\n",
    "    param_str.append('<LJ_params n_types=\"{}\" label=\"default\">'.format(n_types))\n",
    "    for tp, atomic_num in zip(types, atomic_nums):\n",
    "        param_str.append('<per_type_data type=\"{}\" atomic_num=\"{}\" />'.format(tp, atomic_num))\n",
    "    \n",
    "    for it,tp1, atomic_num1 in zip(ids,types, atomic_nums):\n",
    "        for jt,tp2, atomic_num2 in zip(ids,types, atomic_nums):\n",
    "            if tp1 > tp2:\n",
    "                continue\n",
    "            ss = '<per_pair_data type1=\"{}\" type2=\"{}\" sigma=\"{}\" eps6=\"{}\" eps12=\"{}\" cutoff=\"{}\" energy_shift=\"F\" linear_force_shift=\"F\" />'.format(\n",
    "                tp1, tp2, sigmas[it,jt], epsilons[it,jt], epsilons[it,jt], cutoffs[it,jt])\n",
    "            param_str.append(ss)\n",
    "\n",
    "    param_str.append('</LJ_params>')\n",
    "    \n",
    "    return ' '.join(param_str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 152,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "def get_LJ_parameters(crystal):\n",
    "    # TODO: change value with formation energy and mixing rules for QMAT-2\n",
    "    # https://en.wikipedia.org/wiki/Gas_constant\n",
    "    # https://en.wikipedia.org/wiki/Lennard-Jones_potential\n",
    "    # https://en.wikipedia.org/wiki/Combining_rules\n",
    "    sites_z = np.unique(crystal.get_atomic_numbers())\n",
    "    fac = 2** (1. / 6.)\n",
    "    if len(sites_z) == 1:\n",
    "        sigmas = np.asarray([[2 * z2Covalentradius[sites_z[0]] / fac]])\n",
    "        epsilons = np.asarray([[1.0]])\n",
    "        cutoffs = np.asarray([[3. * sigma]])\n",
    "    \n",
    "    \n",
    "    return dict(sigmas=sigmas,epsilons=epsilons,cutoffs=cutoffs)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## Test the LJ vcrelax"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 147,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "def LJ_vcrelax_ase(sites_z, crystal, isotropic_external_pressure=1e-2):\n",
    "    from ase.optimize import FIRE\n",
    "    import numpy as np\n",
    "    from quippy.potential import Potential\n",
    "    #from ase.constraints import UnitCellFilter\n",
    "    from libs.custom_unitcellfilter import UnitCellFilter\n",
    "    # do a copy and change the object type\n",
    "    crystal = ase2qp(crystal)\n",
    "\n",
    "    #pressure_tensor = np.eye(3) * isotropic_external_pressure\n",
    "    # get the string to setup the quippy LJ potential (parameters and species)\n",
    "    param_str, max_cutoff = make_LJ_input(sites_z)\n",
    "\n",
    "    pot = Potential('IP LJ', param_str=param_str)\n",
    "    crystal.set_calculator(pot)\n",
    "    crystal.set_cutoff(max_cutoff, 0.5)\n",
    "\n",
    "    # use ASE fire implementation to relax the internal d.o.g. to make sure atoms are not too close to each other\n",
    "    # when optimizing with quippy's fire implemnetation (it crashes otherwise)\n",
    "    # dyn = FIRE(crystal, logfile=None)\n",
    "    # max_force = np.linalg.norm(crystal.get_forces(), axis=1).max()\n",
    "\n",
    "    V = crystal.get_volume()\n",
    "    N = crystal.get_number_of_atoms()\n",
    "    J = V ** (1 / 3.) * N ** (1 / 6.)\n",
    "    ucf = UnitCellFilter(crystal, mask=[1, 1, 1, 1, 1, 1], cell_factor=V / J, hydrostatic_strain=False,\n",
    "                         constant_volume=False,isotropic_pressure=isotropic_external_pressure)\n",
    "    dyn = FIRE(ucf, logfile=None)\n",
    "    # max_force = np.linalg.norm(crystal.get_forces(), axis=1).max()\n",
    "\n",
    "    dyn.run(**{'fmax': 1e-6, 'steps': 1e5})\n",
    "    \n",
    "    crystal.wrap()\n",
    "    \n",
    "    return crystal"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 148,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "def LJ_vcrelax_qp(sites_z,crystal,isotropic_external_pressure=1e-2):\n",
    "    from quippy.potential import Potential, Minim\n",
    "    from ase.optimize import  FIRE\n",
    "    import numpy as np\n",
    "    \n",
    "    crystal = ase2qp(crystal)\n",
    "    \n",
    "    if isotropic_external_pressure == 0.:\n",
    "        pressure_tensor = None\n",
    "    else:\n",
    "        pressure_tensor = np.eye(3)*isotropic_external_pressure\n",
    "    # get the string to setup the quippy LJ potential (parameters and species)\n",
    "    param_str,max_cutoff = make_LJ_input(sites_z)\n",
    "    \n",
    "    pot = Potential('IP LJ',param_str=param_str)\n",
    "    crystal.set_calculator(pot)\n",
    "    crystal.set_cutoff(max_cutoff,0.5)\n",
    "    \n",
    "    \n",
    "    # 2nd round of vc relax without external isotropic pressure\n",
    "    minimiser = Minim(crystal, relax_positions=True, relax_cell=True,logfile='-',method='fire',\n",
    "                      external_pressure=pressure_tensor,eps_guess=0.2, fire_dt0=0.1, fire_dt_max=1.0,use_precond=None)\n",
    "\n",
    "    minimiser.run(fmax=1e-6,steps=1e6)\n",
    "    \n",
    "    crystal.wrap()\n",
    "    \n",
    "    return crystal"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 150,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "True\n",
      "True\n"
     ]
    }
   ],
   "source": [
    "seed = 2\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "\n",
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio)\n",
    "crystal = unskewCell(crystal)\n",
    "\n",
    "p  = 0.\n",
    "\n",
    "cc_qp = LJ_vcrelax_qp(sites_z,crystal,isotropic_external_pressure=p)\n",
    "\n",
    "cc_ase = LJ_vcrelax_ase(sites_z, crystal, isotropic_external_pressure=p)\n",
    "\n",
    "print np.allclose(cc_qp.get_scaled_positions(),cc_ase.get_scaled_positions(),atol=1e-5)\n",
    "print np.allclose(cc_qp.get_cell(),cc_ase.get_cell(),atol=1e-5)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 143,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "view([crystal,cc_ase,cc_qp])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## test generation results"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "from generate_and_relax_structures import generate_crystal_step_1,input2crystal\n",
    "import spglib as spg\n",
    "from tqdm import tqdm_notebook"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "16cfd91617794bdc8dfe090cd12f65af",
       "version_major": 2,
       "version_minor": 0
      },
      "text/html": [
       "<p>Failed to display Jupyter Widget of type <code>HBox</code>.</p>\n",
       "<p>\n",
       "  If you're reading this message in Jupyter Notebook or JupyterLab, it may mean\n",
       "  that the widgets JavaScript is still loading. If this message persists, it\n",
       "  likely means that the widgets JavaScript library is either not installed or\n",
       "  not enabled. See the <a href=\"https://ipywidgets.readthedocs.io/en/stable/user_install.html\">Jupyter\n",
       "  Widgets Documentation</a> for setup instructions.\n",
       "</p>\n",
       "<p>\n",
       "  If you're reading this message in another notebook frontend (for example, a static\n",
       "  rendering on GitHub or <a href=\"https://nbviewer.jupyter.org/\">NBViewer</a>),\n",
       "  it may mean that your frontend doesn't currently support widgets.\n",
       "</p>\n"
      ],
      "text/plain": [
       "HBox(children=(IntProgress(value=0, max=50), HTML(value=u'')))"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "I4_132 (214)\t1\t['h']\n",
      "Im-3m (229)\t1\t['a']\n",
      "Im-3m (229)\t1\t['a']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['b']\n",
      "I4_132 (214)\t1\t['a']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['d']\n",
      "Im-3m (229)\t1\t['a']\n",
      "I4_132 (214)\t1\t['g']\n",
      "Im-3m (229)\t1\t['a']\n",
      "I4_132 (214)\t1\t['f']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['c']\n",
      "I4_132 (214)\t1\t['a']\n",
      "I4_132 (214)\t1\t['b']\n",
      "I4_132 (214)\t1\t['c']\n",
      "I4_132 (214)\t1\t['a']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['a']\n",
      "I4_132 (214)\t1\t['f']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['b']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['c']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['c']\n",
      "Im-3m (229)\t1\t['a']\n",
      "I4_132 (214)\t1\t['i']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['h']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['b']\n",
      "Im-3m (229)\t1\t['a']\n",
      "I4_132 (214)\t1\t['b']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['i']\n",
      "I4_132 (214)\t1\t['d']\n",
      "I4_132 (214)\t1\t['i']\n",
      "I4_132 (214)\t1\t['g']\n",
      "I4_132 (214)\t1\t['i']\n",
      "I4_132 (214)\t1\t['a']\n",
      "I4_132 (214)\t1\t['i']\n",
      "I4_132 (214)\t1\t['c']\n",
      "Im-3m (229)\t1\t['a']\n",
      "I4_132 (214)\t1\t['h']\n",
      "\n"
     ]
    }
   ],
   "source": [
    "sg = 214\n",
    "n = 200000\n",
    "inputs = [dict(sites_z=[14], seed=seed, vdw_ratio=1.5, \n",
    "               isotropic_external_pressure=1e-3, symprec=1e-05,sg =sg) for seed in range(n,n+50)]\n",
    "frames = []\n",
    "for inp in tqdm_notebook(inputs):\n",
    "    cc = generate_crystal_step_1(**inp)\n",
    "    if cc is not None:\n",
    "        frames.append(cc)\n",
    "        sym_data = spg.get_symmetry_dataset(cc)\n",
    "        print '{}\\t{}\\t{}'.format(spg.get_spacegroup(cc),len(np.unique(sym_data['equivalent_atoms'])),\n",
    "                                  np.unique(sym_data['wyckoffs']))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 63,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "{'std_positions': array([[ 0.98095084,  0.375     ,  0.23095084],\n",
      "       [ 0.98095084,  0.625     ,  0.26904916],\n",
      "       [ 0.01904916,  0.125     ,  0.23095084],\n",
      "       [ 0.51904916,  0.375     ,  0.76904916],\n",
      "       [ 0.26904916,  0.98095084,  0.625     ],\n",
      "       [ 0.23095084,  0.98095084,  0.375     ],\n",
      "       [ 0.76904916,  0.51904916,  0.375     ],\n",
      "       [ 0.23095084,  0.01904916,  0.125     ],\n",
      "       [ 0.375     ,  0.76904916,  0.51904916],\n",
      "       [ 0.125     ,  0.23095084,  0.01904916],\n",
      "       [ 0.625     ,  0.26904916,  0.98095084],\n",
      "       [ 0.375     ,  0.23095084,  0.98095084],\n",
      "       [ 0.48095084,  0.875     ,  0.73095084],\n",
      "       [ 0.48095084,  0.125     ,  0.76904916],\n",
      "       [ 0.51904916,  0.625     ,  0.73095084],\n",
      "       [ 0.01904916,  0.875     ,  0.26904916],\n",
      "       [ 0.76904916,  0.48095084,  0.125     ],\n",
      "       [ 0.73095084,  0.48095084,  0.875     ],\n",
      "       [ 0.26904916,  0.01904916,  0.875     ],\n",
      "       [ 0.73095084,  0.51904916,  0.625     ],\n",
      "       [ 0.875     ,  0.26904916,  0.01904916],\n",
      "       [ 0.625     ,  0.73095084,  0.51904916],\n",
      "       [ 0.125     ,  0.76904916,  0.48095084],\n",
      "       [ 0.875     ,  0.73095084,  0.48095084]]), 'equivalent_atoms': array([0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0,\n",
      "       0], dtype=int32), 'std_types': array([14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14, 14,\n",
      "       14, 14, 14, 14, 14, 14, 14], dtype=int32), 'translations': array([[ 0.  ,  0.  ,  0.  ],\n",
      "       [ 0.25,  0.25,  0.75],\n",
      "       [ 0.  ,  0.  ,  0.5 ],\n",
      "       [ 0.75,  0.25,  0.25],\n",
      "       [ 0.5 ,  0.  ,  0.  ],\n",
      "       [ 0.25,  0.25,  0.25],\n",
      "       [ 0.  ,  0.5 ,  0.  ],\n",
      "       [ 0.25,  0.75,  0.25],\n",
      "       [ 0.  ,  0.  ,  0.  ],\n",
      "       [ 0.75,  0.25,  0.25],\n",
      "       [ 0.5 ,  0.  ,  0.  ],\n",
      "       [ 0.25,  0.75,  0.25],\n",
      "       [ 0.  ,  0.5 ,  0.  ],\n",
      "       [ 0.25,  0.25,  0.25],\n",
      "       [ 0.  ,  0.  ,  0.5 ],\n",
      "       [ 0.25,  0.25,  0.75],\n",
      "       [ 0.  ,  0.  ,  0.  ],\n",
      "       [ 0.25,  0.75,  0.25],\n",
      "       [ 0.  ,  0.5 ,  0.  ],\n",
      "       [ 0.25,  0.25,  0.75],\n",
      "       [ 0.  ,  0.  ,  0.5 ],\n",
      "       [ 0.25,  0.25,  0.25],\n",
      "       [ 0.5 ,  0.  ,  0.  ],\n",
      "       [ 0.75,  0.25,  0.25],\n",
      "       [ 0.5 ,  0.5 ,  0.5 ],\n",
      "       [ 0.75,  0.75,  0.25],\n",
      "       [ 0.5 ,  0.5 ,  0.  ],\n",
      "       [ 0.25,  0.75,  0.75],\n",
      "       [ 0.  ,  0.5 ,  0.5 ],\n",
      "       [ 0.75,  0.75,  0.75],\n",
      "       [ 0.5 ,  0.  ,  0.5 ],\n",
      "       [ 0.75,  0.25,  0.75],\n",
      "       [ 0.5 ,  0.5 ,  0.5 ],\n",
      "       [ 0.25,  0.75,  0.75],\n",
      "       [ 0.  ,  0.5 ,  0.5 ],\n",
      "       [ 0.75,  0.25,  0.75],\n",
      "       [ 0.5 ,  0.  ,  0.5 ],\n",
      "       [ 0.75,  0.75,  0.75],\n",
      "       [ 0.5 ,  0.5 ,  0.  ],\n",
      "       [ 0.75,  0.75,  0.25],\n",
      "       [ 0.5 ,  0.5 ,  0.5 ],\n",
      "       [ 0.75,  0.25,  0.75],\n",
      "       [ 0.5 ,  0.  ,  0.5 ],\n",
      "       [ 0.75,  0.75,  0.25],\n",
      "       [ 0.5 ,  0.5 ,  0.  ],\n",
      "       [ 0.75,  0.75,  0.75],\n",
      "       [ 0.  ,  0.5 ,  0.5 ],\n",
      "       [ 0.25,  0.75,  0.75]]), 'rotations': array([[[ 1,  0,  0],\n",
      "        [ 0,  1,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0, -1,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0,  1,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0, -1,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [-1,  0,  0],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [-1,  0,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [-1,  0,  0],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [-1,  0,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [ 0,  1,  0],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [ 0, -1,  0],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [ 0, -1,  0],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [ 0,  1,  0],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0,  1,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0, -1,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[ 1,  0,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0,  1,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0, -1,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[-1,  0,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [ 1,  0,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [-1,  0,  0],\n",
      "        [ 0,  1,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [-1,  0,  0],\n",
      "        [ 0,  0, -1]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [-1,  0,  0],\n",
      "        [ 0, -1,  0]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [-1,  0,  0],\n",
      "        [ 0,  0,  1]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [ 0,  1,  0],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [ 0, -1,  0],\n",
      "        [ 1,  0,  0]],\n",
      "\n",
      "       [[ 0,  1,  0],\n",
      "        [ 0,  0, -1],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0, -1],\n",
      "        [ 0, -1,  0],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 0, -1,  0],\n",
      "        [ 0,  0,  1],\n",
      "        [-1,  0,  0]],\n",
      "\n",
      "       [[ 0,  0,  1],\n",
      "        [ 0,  1,  0],\n",
      "        [-1,  0,  0]]], dtype=int32), 'number': 214L, 'choice': u'', 'transformation_matrix': array([[ 0.,  1.,  0.],\n",
      "       [ 0.,  0.,  1.],\n",
      "       [ 1.,  0.,  0.]]), 'std_mapping_to_primitive': array([ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11,  0,  1,  2,  3,  4,\n",
      "        5,  6,  7,  8,  9, 10, 11], dtype=int32), 'origin_shift': array([ 0.,  0.,  0.]), 'hall_number': 510L, 'mapping_to_primitive': array([ 0,  1,  2,  3,  4,  5,  6,  7,  8,  9, 10, 11,  0,  1,  2,  3,  4,\n",
      "        5,  6,  7,  8,  9, 10, 11], dtype=int32), 'pointgroup': u'432', 'international': u'I4_132', 'wyckoffs': ['h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h', 'h'], 'hall': u'I 4bd 2c 3', 'std_lattice': array([[ 8.82125393,  0.        ,  0.        ],\n",
      "       [ 0.        ,  8.82125393,  0.        ],\n",
      "       [ 0.        ,  0.        ,  8.82125393]])}\n",
      "<type 'long'>\n"
     ]
    }
   ],
   "source": [
    "print sym_data\n",
    "print type(sym_data['number'])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 65,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "np.unique?"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 46,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "view(frames)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 79,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230]\n"
     ]
    }
   ],
   "source": [
    "print range(3,231)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## save frames in h5"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 177,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "with open('./test.pck','rb') as f:\n",
    "    frames = pck.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 176,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "import h5py"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 53,
   "metadata": {
    "collapsed": true,
    "hidden": true
   },
   "outputs": [
    {
     "ename": "IOError",
     "evalue": "Unable to create file (Unable to truncate a file which is already open)",
     "output_type": "error",
     "traceback": [
      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
      "\u001b[0;31mIOError\u001b[0m                                   Traceback (most recent call last)",
      "\u001b[0;32m<ipython-input-53-e3fe45503682>\u001b[0m in \u001b[0;36m<module>\u001b[0;34m()\u001b[0m\n\u001b[0;32m----> 1\u001b[0;31m \u001b[0mf\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mh5py\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mFile\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0;34m\"mytestfile.hdf5\"\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m\"w\"\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m",
      "\u001b[0;32m/home/musil/miniconda/envs/glosim/lib/python2.7/site-packages/h5py/_hl/files.pyc\u001b[0m in \u001b[0;36m__init__\u001b[0;34m(self, name, mode, driver, libver, userblock_size, swmr, **kwds)\u001b[0m\n\u001b[1;32m    269\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    270\u001b[0m                 \u001b[0mfapl\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmake_fapl\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mdriver\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mlibver\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0;34m**\u001b[0m\u001b[0mkwds\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 271\u001b[0;31m                 \u001b[0mfid\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mmake_fid\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mmode\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0muserblock_size\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfapl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mswmr\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mswmr\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    272\u001b[0m \u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    273\u001b[0m                 \u001b[0;32mif\u001b[0m \u001b[0mswmr_support\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32m/home/musil/miniconda/envs/glosim/lib/python2.7/site-packages/h5py/_hl/files.pyc\u001b[0m in \u001b[0;36mmake_fid\u001b[0;34m(name, mode, userblock_size, fapl, fcpl, swmr)\u001b[0m\n\u001b[1;32m    105\u001b[0m         \u001b[0mfid\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mh5f\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcreate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mh5f\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mACC_EXCL\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfapl\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mfapl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfcpl\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mfcpl\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    106\u001b[0m     \u001b[0;32melif\u001b[0m \u001b[0mmode\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m'w'\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0;32m--> 107\u001b[0;31m         \u001b[0mfid\u001b[0m \u001b[0;34m=\u001b[0m \u001b[0mh5f\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mcreate\u001b[0m\u001b[0;34m(\u001b[0m\u001b[0mname\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mh5f\u001b[0m\u001b[0;34m.\u001b[0m\u001b[0mACC_TRUNC\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfapl\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mfapl\u001b[0m\u001b[0;34m,\u001b[0m \u001b[0mfcpl\u001b[0m\u001b[0;34m=\u001b[0m\u001b[0mfcpl\u001b[0m\u001b[0;34m)\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[0m\u001b[1;32m    108\u001b[0m     \u001b[0;32melif\u001b[0m \u001b[0mmode\u001b[0m \u001b[0;34m==\u001b[0m \u001b[0;34m'a'\u001b[0m\u001b[0;34m:\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n\u001b[1;32m    109\u001b[0m         \u001b[0;31m# Open in append mode (read/write).\u001b[0m\u001b[0;34m\u001b[0m\u001b[0;34m\u001b[0m\u001b[0m\n",
      "\u001b[0;32mh5py/_objects.pyx\u001b[0m in \u001b[0;36mh5py._objects.with_phil.wrapper\u001b[0;34m()\u001b[0m\n",
      "\u001b[0;32mh5py/_objects.pyx\u001b[0m in \u001b[0;36mh5py._objects.with_phil.wrapper\u001b[0;34m()\u001b[0m\n",
      "\u001b[0;32mh5py/h5f.pyx\u001b[0m in \u001b[0;36mh5py.h5f.create\u001b[0;34m()\u001b[0m\n",
      "\u001b[0;31mIOError\u001b[0m: Unable to create file (Unable to truncate a file which is already open)"
     ]
    }
   ],
   "source": [
    "f = h5py.File(\"mytestfile.hdf5\", \"w\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 43,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "grp = f.create_group(\"subgroup\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 45,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "frame = frames[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 74,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[[ 2.25991981  0.          0.        ]\n",
      " [-1.1299599   1.95714796  0.        ]\n",
      " [ 0.          0.          3.69072859]] [[ 1.1299599   0.65238265  0.92268215]\n",
      " [ 0.          1.30476531  2.76804644]] [14 14] [ True  True  True]\n"
     ]
    }
   ],
   "source": [
    "lattice = frame.get_cell()\n",
    "pos = frame.get_positions()\n",
    "num = frame.get_atomic_numbers()\n",
    "perio = np.array([True,]*3)\n",
    "print lattice,pos,num,perio"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 95,
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "with h5py.File(\"mytestfile.hdf5\", \"a\",libver='latest') as f:\n",
    "    f.swmr_mode = True\n",
    "    grp = f.create_group(\"frame_3\")\n",
    "    cell = grp.create_dataset(\"cell\", data=lattice)\n",
    "    positions = grp.create_dataset(\"positions\",data=pos)\n",
    "    numbers = grp.create_dataset(\"numbers\",data=num)\n",
    "    pbc = grp.create_dataset(\"pbc\",data=perio)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 71,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "frame_1\n",
      "[[ 2.25991981  0.          0.        ]\n",
      " [-1.1299599   1.95714796  0.        ]\n",
      " [ 0.          0.          3.69072859]]\n",
      "[[ 1.1299599   0.65238265  0.92268215]\n",
      " [ 0.          1.30476531  2.76804644]]\n",
      "[14 14]\n",
      "[False False False]\n",
      "Atoms(symbols='Si2', pbc=False, cell=[[2.2599198074019387, 0.0, 0.0], [-1.1299599037009693, 1.9571479637257145, 0.0], [0.0, 0.0, 3.6907285872261926]])\n"
     ]
    }
   ],
   "source": [
    "data = {}\n",
    "with h5py.File(\"mytestfile.hdf5\", \"r\",libver='latest',swmr=True) as f:\n",
    "    for fr_name,grp in f.iteritems():\n",
    "        print fr_name\n",
    "        data[fr_name] = {}\n",
    "        for name,dset in grp.iteritems():\n",
    "            \n",
    "            data[fr_name][name] = dset.value\n",
    "            print data[fr_name][name]\n",
    "frame = ase.Atoms(**data['frame_1'])\n",
    "print frame"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 104,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[u'frame_1', u'frame_2', u'frame_3']\n"
     ]
    }
   ],
   "source": [
    "with h5py.File(\"mytestfile.hdf5\", \"r\",libver='latest') as f:\n",
    "    print f.keys()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 178,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "[autoreload of generate_and_relax_structures failed: Traceback (most recent call last):\n",
      "  File \"/home/musil/miniconda/envs/glosim/lib/python2.7/site-packages/IPython/extensions/autoreload.py\", line 247, in check\n",
      "    superreload(m, reload, self.old_objects)\n",
      "  File \"generate_and_relax_structures.py\", line 37\n",
      "    for st,nd in zip(strides[:-1])\n",
      "                                 ^\n",
      "SyntaxError: invalid syntax\n",
      "]\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[234, 234, 23423, 234445]\n"
     ]
    }
   ],
   "source": [
    "a = [234,234,23423,234445,55]\n",
    "print a[:-1]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 117,
   "metadata": {
    "code_folding": [
     0
    ],
    "hidden": true
   },
   "outputs": [],
   "source": [
    "class Frame_Dataset_h5(object):\n",
    "    def __init__(fname,swmr_mode=True,bname=\"frame\"):\n",
    "        self.fname = fname\n",
    "        \n",
    "        self.f = h5py.File(fname, 'w',libver='latest')\n",
    "        self.f.swmr_mode = swmr_mode\n",
    "        self.f.close()\n",
    "        \n",
    "        self.swmr_mode = swmr_mode\n",
    "        self.counter = 0\n",
    "        self.frame_fields = [\"cell\",\"positions\",\"numbers\",\"pbc\"]\n",
    "        \n",
    "        self.bname = bname\n",
    "        \n",
    "    def dump_frame(self,f,crystal,inp_dict):\n",
    "        grp = f.create_group(self.bname+'_{}'.format(self.counter))\n",
    "        cell = grp.create_dataset(\"cell\", data=crystal.get_cell())\n",
    "        positions = grp.create_dataset(\"positions\",data=crystal.get_positions())\n",
    "        numbers = grp.create_dataset(\"numbers\",data=crystal.get_atomic_numbers())\n",
    "        pbc = grp.create_dataset(\"pbc\",data=crystal.get_pbc())\n",
    "        \n",
    "        sgrp = grp.create_group(\"inputs\")\n",
    "        for name,val in inp_dict.iteritems():\n",
    "            sgrp.create_dataset(name, data=np.array(val))\n",
    "        self.counter += 1\n",
    "        \n",
    "    def dump_frames(self,crystals,inputs):\n",
    "        with h5py.File(self.fname, 'a',libver='latest') as f:\n",
    "            for crystal,inp_dict in zip(crystals,inputs):\n",
    "                self.dump_frame(f,crystal,inp_dict)\n",
    "                \n",
    "    def load_frame(self,fname,name,frame_type='quippy'):\n",
    "        data = {}\n",
    "        \n",
    "        with h5py.File(self.fname, \"r\",libver='latest', swmr=self.swrm_mode) as f:\n",
    "            for field in self.frame_fields:\n",
    "                data[dname] = f[name][field].value\n",
    "        if frame_type == 'quippy':\n",
    "            from quippy import Atoms as qpAtoms\n",
    "            frame = qpAtoms(**data)\n",
    "        elif frame_type == 'ase':\n",
    "            from ase import Atoms as aseAtoms\n",
    "            frame = aseAtoms(**data)\n",
    "        return frame\n",
    "    \n",
    "    def load_frames(self,fname,name,frame_type='quippy'):\n",
    "        data = {}\n",
    "        with h5py.File(self.fname, \"r\",libver='latest', swmr=self.swrm_mode) as f:\n",
    "            for name in names:\n",
    "                for field in self.frame_fields:\n",
    "                    data[name][dname] = f[name][field].value\n",
    "        frames = {}\n",
    "        if frame_type == 'quippy':\n",
    "            from quippy import Atoms as qpAtoms\n",
    "            for name in names:\n",
    "                frames[name] = qpAtoms(**data[name])\n",
    "        elif frame_type == 'ase':\n",
    "            from ase import Atoms as aseAtoms\n",
    "            for name in names:\n",
    "                frames[name] = aseAtoms(**data[name])\n",
    "        \n",
    "        return frames\n",
    "    \n",
    "        "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 182,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "with open('./test.pck','rb') as f:\n",
    "    frames = pck.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 183,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "from libs.io import Frame_Dataset_h5"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 235,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[]\n"
     ]
    }
   ],
   "source": [
    "fname = './relaxed_structures_step1-0.h5'\n",
    "fout = Frame_Dataset_h5(fname)\n",
    "print fout.get_names()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 227,
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "# fout = Frame_Dataset_h5(fname)\n",
    "fff = fout.load_frames()\n",
    "# view(fff)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 228,
   "metadata": {
    "hidden": true,
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{u'frame_0': <Atoms object at 0x7f3409350250 fpointer=(134158944,)>,\n",
       " u'frame_1': <Atoms object at 0x7f3409301290 fpointer=(138160992,)>,\n",
       " u'frame_10': <Atoms object at 0x7f34092ef850 fpointer=(134964976,)>,\n",
       " u'frame_11': <Atoms object at 0x7f3409313110 fpointer=(135146704,)>,\n",
       " u'frame_12': <Atoms object at 0x7f340933e310 fpointer=(135789376,)>,\n",
       " u'frame_13': <Atoms object at 0x7f340933e610 fpointer=(134372848,)>,\n",
       " u'frame_14': <Atoms object at 0x7f3409301190 fpointer=(135141968,)>,\n",
       " u'frame_15': <Atoms object at 0x7f340933e110 fpointer=(136144016,)>,\n",
       " u'frame_16': <Atoms object at 0x7f3409333c50 fpointer=(135611664,)>,\n",
       " u'frame_17': <Atoms object at 0x7f3409301a90 fpointer=(87755536,)>,\n",
       " u'frame_18': <Atoms object at 0x7f34092a3610 fpointer=(135100816,)>,\n",
       " u'frame_19': <Atoms object at 0x7f34093506d0 fpointer=(137955200,)>,\n",
       " u'frame_2': <Atoms object at 0x7f34092b4110 fpointer=(134707680,)>,\n",
       " u'frame_20': <Atoms object at 0x7f3409301610 fpointer=(135136624,)>,\n",
       " u'frame_21': <Atoms object at 0x7f3409301910 fpointer=(134953152,)>,\n",
       " u'frame_22': <Atoms object at 0x7f34092a3d90 fpointer=(135525216,)>,\n",
       " u'frame_23': <Atoms object at 0x7f34092a3710 fpointer=(135020880,)>,\n",
       " u'frame_24': <Atoms object at 0x7f34092ef3d0 fpointer=(76222208,)>,\n",
       " u'frame_25': <Atoms object at 0x7f3409301790 fpointer=(138232560,)>,\n",
       " u'frame_26': <Atoms object at 0x7f34092b4850 fpointer=(135498880,)>,\n",
       " u'frame_27': <Atoms object at 0x7f34092b43d0 fpointer=(135447952,)>,\n",
       " u'frame_28': <Atoms object at 0x7f3409301c50 fpointer=(135266192,)>,\n",
       " u'frame_29': <Atoms object at 0x7f34092efc50 fpointer=(134144192,)>,\n",
       " u'frame_3': <Atoms object at 0x7f34092b49d0 fpointer=(135982992,)>,\n",
       " u'frame_30': <Atoms object at 0x7f34092ef9d0 fpointer=(134154368,)>,\n",
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       " u'frame_33': <Atoms object at 0x7f34093133d0 fpointer=(131870880,)>,\n",
       " u'frame_34': <Atoms object at 0x7f34092e0790 fpointer=(134425408,)>,\n",
       " u'frame_35': <Atoms object at 0x7f3409350cd0 fpointer=(135494464,)>,\n",
       " u'frame_36': <Atoms object at 0x7f34092b4ad0 fpointer=(134484128,)>,\n",
       " u'frame_37': <Atoms object at 0x7f340933e490 fpointer=(134479168,)>,\n",
       " u'frame_38': <Atoms object at 0x7f34092efad0 fpointer=(137265568,)>,\n",
       " u'frame_39': <Atoms object at 0x7f34092e0d90 fpointer=(135771792,)>,\n",
       " u'frame_4': <Atoms object at 0x7f340933e710 fpointer=(134359680,)>,\n",
       " u'frame_40': <Atoms object at 0x7f34092a3c10 fpointer=(137136640,)>,\n",
       " u'frame_41': <Atoms object at 0x7f3409313650 fpointer=(135654912,)>,\n",
       " u'frame_42': <Atoms object at 0x7f34092e0310 fpointer=(136560944,)>,\n",
       " u'frame_43': <Atoms object at 0x7f3409313fd0 fpointer=(93836016,)>,\n",
       " u'frame_44': <Atoms object at 0x7f3409350f50 fpointer=(107618176,)>,\n",
       " u'frame_45': <Atoms object at 0x7f340933e910 fpointer=(136508368,)>,\n",
       " u'frame_46': <Atoms object at 0x7f3409313790 fpointer=(86996880,)>,\n",
       " u'frame_47': <Atoms object at 0x7f3409313e50 fpointer=(136002608,)>,\n",
       " u'frame_48': <Atoms object at 0x7f3409333850 fpointer=(135621312,)>,\n",
       " u'frame_49': <Atoms object at 0x7f34092ef6d0 fpointer=(137966192,)>,\n",
       " u'frame_5': <Atoms object at 0x7f34093509d0 fpointer=(135255824,)>,\n",
       " u'frame_50': <Atoms object at 0x7f34092ef110 fpointer=(137056800,)>,\n",
       " u'frame_51': <Atoms object at 0x7f34092ef590 fpointer=(137982384,)>,\n",
       " u'frame_52': <Atoms object at 0x7f3409313cd0 fpointer=(109982976,)>,\n",
       " u'frame_53': <Atoms object at 0x7f34092effd0 fpointer=(135616000,)>,\n",
       " u'frame_54': <Atoms object at 0x7f34092b4cd0 fpointer=(134870672,)>,\n",
       " u'frame_55': <Atoms object at 0x7f340933ef10 fpointer=(134508768,)>,\n",
       " u'frame_56': <Atoms object at 0x7f3409301d90 fpointer=(134630336,)>,\n",
       " u'frame_57': <Atoms object at 0x7f34092a3f10 fpointer=(136854208,)>,\n",
       " u'frame_58': <Atoms object at 0x7f34092e0c10 fpointer=(135840416,)>,\n",
       " u'frame_59': <Atoms object at 0x7f3409313550 fpointer=(135030992,)>,\n",
       " u'frame_6': <Atoms object at 0x7f340933e9d0 fpointer=(134527888,)>,\n",
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       " u'frame_66': <Atoms object at 0x7f34092b46d0 fpointer=(134614112,)>,\n",
       " u'frame_67': <Atoms object at 0x7f3409301490 fpointer=(135131440,)>,\n",
       " u'frame_68': <Atoms object at 0x7f3409350550 fpointer=(135732656,)>,\n",
       " u'frame_69': <Atoms object at 0x7f34092a3910 fpointer=(135000992,)>,\n",
       " u'frame_7': <Atoms object at 0x7f34092b4e50 fpointer=(138004336,)>,\n",
       " u'frame_70': <Atoms object at 0x7f34092e0610 fpointer=(138059664,)>,\n",
       " u'frame_71': <Atoms object at 0x7f34092a31d0 fpointer=(134178112,)>,\n",
       " u'frame_72': <Atoms object at 0x7f3409350e50 fpointer=(135120464,)>,\n",
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       " u'frame_74': <Atoms object at 0x7f34092efe50 fpointer=(137634224,)>,\n",
       " u'frame_75': <Atoms object at 0x7f34092a3490 fpointer=(135224176,)>,\n",
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       " u'frame_79': <Atoms object at 0x7f34092a3290 fpointer=(134599984,)>,\n",
       " u'frame_8': <Atoms object at 0x7f34093503d0 fpointer=(133947152,)>,\n",
       " u'frame_80': <Atoms object at 0x7f3409350110 fpointer=(135746592,)>,\n",
       " u'frame_81': <Atoms object at 0x7f34092e0190 fpointer=(136301344,)>,\n",
       " u'frame_82': <Atoms object at 0x7f3409313b90 fpointer=(112654544,)>,\n",
       " u'frame_83': <Atoms object at 0x7f3409333a50 fpointer=(134595760,)>,\n",
       " u'frame_84': <Atoms object at 0x7f34092ef1d0 fpointer=(136540448,)>,\n",
       " u'frame_85': <Atoms object at 0x7f3409313a10 fpointer=(76821968,)>,\n",
       " u'frame_86': <Atoms object at 0x7f34092e0490 fpointer=(137386016,)>,\n",
       " u'frame_87': <Atoms object at 0x7f34092e0a10 fpointer=(134644656,)>,\n",
       " u'frame_88': <Atoms object at 0x7f34096b8990 fpointer=(134241024,)>,\n",
       " u'frame_89': <Atoms object at 0x7f3409333d90 fpointer=(134101376,)>,\n",
       " u'frame_9': <Atoms object at 0x7f340933ed90 fpointer=(107352880,)>}"
      ]
     },
     "execution_count": 228,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "fff"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 92,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'Summary of the h5py configuration\\n---------------------------------\\n\\nh5py    2.7.0\\nHDF5    1.10.1\\nPython  2.7.13 |Continuum Analytics, Inc.| (default, Dec 20 2016, 23:09:15) \\n[GCC 4.4.7 20120313 (Red Hat 4.4.7-1)]\\nsys.platform    linux2\\nsys.maxsize     9223372036854775807\\nnumpy   1.13.3\\n'"
      ]
     },
     "execution_count": 92,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "h5py.version.info"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 234,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'/local/git/generate_structures/test'"
      ]
     },
     "execution_count": 234,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import os\n",
    "''.join(os.path.abspath(fname).split('.')[:-1])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 115,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<Atoms object at 0x7f3409903550 fpointer=(75197440,)>"
      ]
     },
     "execution_count": 115,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "get_frame_h5(\"mytestfile.hdf5\",'frame_1')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true,
    "hidden": true
   },
   "source": [
    "## glosim"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "centerweight  = 1.\n",
    "gaussian_width = 0.5\n",
    "cutoff = 3.5\n",
    "cutoff_transition_width = 0.5\n",
    "nmax = 20\n",
    "lmax = 15\n",
    "nocenters = []\n",
    "is_fast_average = True\n",
    "\n",
    "soap_params = {\n",
    "          'centerweight': centerweight, \n",
    "          'gaussian_width': gaussian_width,'cutoff': cutoff, \n",
    "          'cutoff_transition_width': cutoff_transition_width,\n",
    "          'nmax': nmax, 'lmax': lmax, 'is_fast_average':is_fast_average,\n",
    "          'chem_channels': True ,'nocenters': nocenters,'dispbar':False,\n",
    "               }\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "dataPath = '/local/gdrive/Musil/qmat/structures/step1/'\n",
    "fns = [dataPath + 'relaxed_structures_step1_9-0.h5',\n",
    "      dataPath + 'relaxed_structures_step1_9-1.h5']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "view(frames)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 39,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "0d93953f6a1e4873ac5936308c1acc8b",
       "version_major": 2,
       "version_minor": 0
      },
      "text/html": [
       "<p>Failed to display Jupyter Widget of type <code>HBox</code>.</p>\n",
       "<p>\n",
       "  If you're reading this message in Jupyter Notebook or JupyterLab, it may mean\n",
       "  that the widgets JavaScript is still loading. If this message persists, it\n",
       "  likely means that the widgets JavaScript library is either not installed or\n",
       "  not enabled. See the <a href=\"https://ipywidgets.readthedocs.io/en/stable/user_install.html\">Jupyter\n",
       "  Widgets Documentation</a> for setup instructions.\n",
       "</p>\n",
       "<p>\n",
       "  If you're reading this message in another notebook frontend (for example, a static\n",
       "  rendering on GitHub or <a href=\"https://nbviewer.jupyter.org/\">NBViewer</a>),\n",
       "  it may mean that your frontend doesn't currently support widgets.\n",
       "</p>\n"
      ],
      "text/plain": [
       "HBox(children=(IntProgress(value=0, description=u'SOAP vectors', max=900), HTML(value=u'')))"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n"
     ]
    }
   ],
   "source": [
    "fings = get_Soaps(frames,nprocess=4, **soap_params)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# general scheme"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 173,
   "metadata": {},
   "outputs": [],
   "source": [
    "seed = 54565\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 174,
   "metadata": {},
   "outputs": [],
   "source": [
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio)\n",
    "view(crystal)\n",
    "crystal = unskewCell(crystal)\n",
    "\n",
    "crystal = LJ_vcrelax(crystal,isotropic_external_pressure=1e-3,debug=False)\n",
    "view(crystal)\n",
    "crystal = get_standard_frame(crystal, to_primitive=False, symprec=1e-5)\n",
    "view(crystal)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 175,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "['std_positions', 'equivalent_atoms', 'std_types', 'translations', 'rotations', 'number', 'choice', 'transformation_matrix', 'std_mapping_to_primitive', 'origin_shift', 'hall_number', 'mapping_to_primitive', 'pointgroup', 'international', 'wyckoffs', 'hall', 'std_lattice']\n",
      "34 ['c']\n",
      "139 ['b', 'b'] [0 0]\n"
     ]
    }
   ],
   "source": [
    "data = spg.get_symmetry_dataset(crystal,symprec=1e-5)\n",
    "print data.keys()\n",
    "print sg,wki\n",
    "print data['number'],data['wyckoffs'],data['equivalent_atoms']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "859e9c32f19e44c1bf407e163e02c06d",
       "version_major": 2,
       "version_minor": 0
      },
      "text/html": [
       "<p>Failed to display Jupyter Widget of type <code>HBox</code>.</p>\n",
       "<p>\n",
       "  If you're reading this message in Jupyter Notebook or JupyterLab, it may mean\n",
       "  that the widgets JavaScript is still loading. If this message persists, it\n",
       "  likely means that the widgets JavaScript library is either not installed or\n",
       "  not enabled. See the <a href=\"https://ipywidgets.readthedocs.io/en/stable/user_install.html\">Jupyter\n",
       "  Widgets Documentation</a> for setup instructions.\n",
       "</p>\n",
       "<p>\n",
       "  If you're reading this message in another notebook frontend (for example, a static\n",
       "  rendering on GitHub or <a href=\"https://nbviewer.jupyter.org/\">NBViewer</a>),\n",
       "  it may mean that your frontend doesn't currently support widgets.\n",
       "</p>\n"
      ],
      "text/plain": [
       "HBox(children=(IntProgress(value=0), HTML(value=u'')))"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.775 0.786 0.778\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "\n",
    "inputs = [[sites_z,seed,vdw_ratio] for seed in range(100)]\n",
    "res = []\n",
    "for inp in tqdm_notebook(inputs):\n",
    "    res.append(generate_crystal_step_1_wrapper(inp))\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": [
    "view(res[100])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "## test special cases"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.676 0.1 0.342\n"
     ]
    }
   ],
   "source": [
    "sites_z,seed,vdw_ratio = [[14], 1, 1.5]\n",
    "crystal,sg,wki = input2crystal(sites_z,seed,vdw_ratio)\n",
    "view(crystal)\n",
    "crystal = unskewCell(crystal)\n",
    "view(crystal)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[   0.55899479    9.78          6.03389907   98.83400165  125.93040169\n",
      "   94.        ]\n"
     ]
    }
   ],
   "source": [
    "print crystal.get_cell_lengths_and_angles()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(1, ['a'])"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "sg,wki"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "crystal = unskewCell(crystal)\n",
    "\n",
    "crystal = LJ_vcrelax(sites_z,crystal,isotropic_external_pressure=1e-2)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## make atom separator"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "### make the function"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "seed = 101\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "from libs.raw_data import z2Covalentradius,separationData\n",
    "from scipy.spatial.distance import pdist,cdist,squareform\n",
    "from ase.neighborlist import NeighborList"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio,sg=227)\n",
    "crystal = unskewCell(crystal)\n",
    "view(crystal)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 147,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "cov_rad = []\n",
    "for z in sites_z:\n",
    "    cov_rad.append(z2Covalentradius[z])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 210,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "sc_pos = crystal.get_scaled_positions()\n",
    "numbers = crystal.get_atomic_numbers()\n",
    "distance_lin = pdist(sc_pos, metric='euclidean')\n",
    "distance = squareform(distance_lin)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 211,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "array([ 0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,  0.,\n",
       "        0.,  0.,  0.,  0.,  0.])"
      ]
     },
     "execution_count": 211,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "distance[distance<1e-6]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 161,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "NeighborList?"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 178,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "True"
      ]
     },
     "execution_count": 178,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "nl = NeighborList([z2Covalentradius[z] for z in numbers],self_interaction=True, bothways=False)\n",
    "nl.build(crystal)\n",
    "\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 181,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "positions = []\n",
    "indices, offsets = nl.get_neighbors(42)\n",
    "for i, offset in zip(indices, offsets):\n",
    "    crystal.positions[i] + dot(offset, crystal.get_cell())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 196,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[[ 0.91449735  0.53982848  0.33657434]\n",
      " [ 0.98218914  0.0779967   0.10080531]\n",
      " [ 0.55138367  0.45981604  0.54715623]\n",
      " [ 0.71436115  0.03939172  0.9195967 ]\n",
      " [ 0.00749051  0.50132383  0.14011776]]\n",
      "[[ 0.8209111   0.48458444  0.30213057]\n",
      " [ 0.99168501  0.07875078  0.1017799 ]\n",
      " [ 0.61082829  0.50938877  0.6061451 ]\n",
      " [ 0.61311854  0.03380894  0.78926714]\n",
      " [ 0.01438848  0.96299037  0.26915149]]\n"
     ]
    }
   ],
   "source": [
    "aa = np.random.rand(5,3)\n",
    "print aa\n",
    "aa /= np.linalg.norm(aa,axis=1).reshape((-1,1))\n",
    "print aa"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "atoms = crystal.copy()\n",
    "Natom = atoms.get_number_of_atoms()\n",
    "numbers = atoms.get_atomic_numbers()\n",
    "dr = np.zeros((Natom,3))\n",
    "r = atoms.get_positions()\n",
    "cell = atoms.get_cell()\n",
    "\n",
    "nl = NeighborList([z2Covalentradius[z] for z in numbers],skin=0.,self_interaction=False, bothways=False)\n",
    "nl.build(atoms)\n",
    "\n",
    "for icenter in range(Natom):\n",
    "    indices, offsets = nl.get_neighbors(icenter)\n",
    "    \n",
    "    icenter_pos = r[icenter].reshape((1,3))\n",
    "    neighbor_pos = np.zeros((len(indices),3))\n",
    "#     print indices\n",
    "    for it,(ineighbor, offset) in enumerate(zip(indices, offsets)):\n",
    "        neighbor_pos[it] = r[ineighbor] + np.dot(offset, cell)\n",
    "    \n",
    "    sepVec = icenter_pos - neighbor_pos\n",
    "    sep = np.linalg.norm(sepVec,axis=1).reshape((-1,1))\n",
    "    sepDiff = separationData[(numbers[icenter],numbers[ineighbor])] - sep\n",
    "    \n",
    "    for it,ineighbor in enumerate(indices):\n",
    "#         print it,sepDiff[it],sep[it],sepVec[it]\n",
    "#         print icenter,dr[icenter]\n",
    "        dr[icenter] += 0.5 * sepDiff[it] / sep[it] * sepVec[it]\n",
    "        dr[ineighbor] -= 0.5 * sepDiff[it] / sep[it] * sepVec[it]\n",
    "    \n",
    "atoms.set_positions(r+dr)\n",
    "view(crystal)\n",
    "atoms.wrap()\n",
    "view(atoms)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 266,
   "metadata": {
    "code_folding": [
     0
    ],
    "hidden": true
   },
   "outputs": [],
   "source": [
    "class AtomSeparator(object):\n",
    "    def __init__(self,atoms,tol=1e-6):\n",
    "        super(AtomSeparator,self).__init__()\n",
    "        self.atoms = ase2qp(atoms)\n",
    "        self.numbers = atoms.get_atomic_numbers()\n",
    "        self.Natom = atoms.get_number_of_atoms()\n",
    "        self.nl = NeighborList([z2Covalentradius[z] for z in numbers],self_interaction=False, bothways=False)\n",
    "        self.has_neighbors = np.ones((Natom),dtype=bool)\n",
    "        self.tol = tol\n",
    "    \n",
    "    def run(self,Nmax = 50):\n",
    "        ii = 0\n",
    "        fff = True\n",
    "        while fff:\n",
    "            fff = self.step()\n",
    "            ii += 1\n",
    "            if ii >= Nmax:\n",
    "                fff = False\n",
    "    \n",
    "    def step(self):\n",
    "        atoms = self.atoms\n",
    "        nl = self.nl\n",
    "        \n",
    "        nl.update(atoms)\n",
    "                \n",
    "        Natom = self.Natom\n",
    "        numbers = self.numbers\n",
    "        dr = np.zeros((Natom,3))\n",
    "        r = atoms.get_positions()\n",
    "        cell = atoms.get_cell()\n",
    "        \n",
    "        for icenter in range(Natom):\n",
    "            \n",
    "            indices, offsets = nl.get_neighbors(icenter)\n",
    "            icenter_pos = r[icenter].reshape((1,3))\n",
    "            neighbor_pos = np.zeros((len(indices),3))\n",
    "            refSep = np.zeros((len(indices),1))\n",
    "            for it,(ineighbor, offset) in enumerate(zip(indices, offsets)):\n",
    "                neighbor_pos[it] = r[ineighbor] + np.dot(offset, cell)\n",
    "                refSep[it] = separationData[(numbers[icenter], numbers[ineighbor])]\n",
    "\n",
    "            sepVec = np.subtract( icenter_pos, neighbor_pos)\n",
    "            sep = np.linalg.norm(sepVec,axis=1).reshape((-1,1))\n",
    "            sepDiff = np.subtract(refSep, sep)\n",
    "        \n",
    "            move = np.multiply(0.5, np.multiply(np.divide(sepDiff, sep), sepVec))\n",
    "            \n",
    "            for it,ineighbor in enumerate(indices):\n",
    "                dr[icenter] += move[it]\n",
    "                dr[ineighbor] -= move[it]\n",
    "        \n",
    "        if np.linalg.norm(dr) < self.tol:\n",
    "            return False\n",
    "        else:\n",
    "            atoms.set_positions(r+dr)\n",
    "            atoms.wrap()\n",
    "            return True"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 267,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "atoms = crystal.copy()\n",
    "opt = AtomSeparator(atoms)\n",
    "\n",
    "opt.opt()\n",
    "view(crystal)\n",
    "view(atoms)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 240,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "view(atoms)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 229,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "from libs.LJ_pressure import LJ_vcrelax_ase_simple"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 230,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "cc = crystal.copy()\n",
    "cc = LJ_vcrelax_ase_simple(cc,isotropic_external_pressure=None)\n",
    "view(cc)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 223,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "Atoms(symbols='Si96', pbc=True, cell=[13.540732413738343, 13.540732413738343, 13.540732413738343])"
      ]
     },
     "execution_count": 223,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "cc"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 236,
   "metadata": {
    "collapsed": true,
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "63\n",
      "72\n",
      "76\n",
      "80\n",
      "84\n",
      "85\n",
      "86\n",
      "87\n",
      "88\n",
      "89\n",
      "90\n",
      "91\n",
      "92\n",
      "93\n",
      "94\n",
      "95\n",
      "[array([36, 57, 66, 78, 93]), array([22, 40, 58, 61, 76]), array([17, 44, 56, 77, 86]), array([15, 59, 71, 79, 91]), array([34, 37, 64, 73, 94]), array([14, 32, 68, 74, 89]), array([21, 33, 42, 60, 72]), array([19, 35, 47, 75, 87]), array([29, 38, 50, 65, 92]), array([18, 30, 45, 48, 84]), array([13, 28, 49, 70, 88]), array([23, 31, 43, 51, 63]), array([24, 54, 69, 81, 90]), array([28, 49, 70, 88]), array([32, 68, 74, 89]), array([59, 71, 79, 91]), array([25, 46, 52, 82, 85]), array([44, 56, 77, 86]), array([30, 45, 48, 84]), array([35, 47, 75, 87]), array([26, 41, 53, 62, 80]), array([33, 42, 60, 72]), array([40, 58, 61, 76]), array([31, 43, 51, 63]), array([54, 69, 81, 90]), array([46, 52, 82, 85]), array([41, 53, 62, 80]), array([39, 55, 67, 83, 95]), array([49, 70, 88]), array([38, 50, 65, 92]), array([45, 48, 84]), array([43, 51, 63]), array([68, 74, 89]), array([42, 60, 72]), array([37, 64, 73, 94]), array([47, 75, 87]), array([57, 66, 78, 93]), array([64, 73, 94]), array([50, 65, 92]), array([55, 67, 83, 95]), array([58, 61, 76]), array([53, 62, 80]), array([60, 72]), array([51, 63]), array([56, 77, 86]), array([48, 84]), array([52, 82, 85]), array([75, 87]), array([84]), array([70, 88]), array([65, 92]), array([63]), array([82, 85]), array([62, 80]), array([69, 81, 90]), array([67, 83, 95]), array([77, 86]), array([66, 78, 93]), array([61, 76]), array([71, 79, 91]), array([72]), array([76]), array([80]), array([], dtype=int64), array([73, 94]), array([92]), array([78, 93]), array([83, 95]), array([74, 89]), array([81, 90]), array([88]), array([79, 91]), array([], dtype=int64), array([94]), array([89]), array([87]), array([], dtype=int64), array([86]), array([93]), array([91]), array([], dtype=int64), array([90]), array([85]), array([95]), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64), array([], dtype=int64)]\n"
     ]
    }
   ],
   "source": [
    "bb = np.array([], dtype=np.int64)\n",
    "nn = nl.neighbors\n",
    "for it,n in enumerate(nn):\n",
    "    if n.size == 0:\n",
    "        print it\n",
    "print nn"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {
    "heading_collapsed": true
   },
   "source": [
    "### benchmark it"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "from libs.LJ_pressure import LJ_vcrelax_alternative,LJ_vcrelax,AtomSeparator"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "%load_ext line_profiler"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "seed = 110\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "5678\n",
      "5890\n",
      "CPU times: user 3min 19s, sys: 1.51 s, total: 3min 20s\n",
      "Wall time: 3min 19s\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio,sg=227)\n",
    "crystal = unskewCell(crystal)\n",
    "cc = LJ_vcrelax(crystal,isotropic_external_pressure=1e-2,debug=True)\n",
    "view(cc)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "983\n",
      "1002\n",
      "CPU times: user 52.4 s, sys: 520 ms, total: 52.9 s\n",
      "Wall time: 40.2 s\n"
     ]
    }
   ],
   "source": [
    "%%time\n",
    "from libs.LJ_pressure import LJ_vcrelax_alternative,LJ_vcrelax,AtomSeparator\n",
    "seed = 110\n",
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio,sg=227)\n",
    "crystal = unskewCell(crystal)\n",
    "sep = AtomSeparator(crystal)\n",
    "sep.run()\n",
    "view(sep.atoms)\n",
    "cc = LJ_vcrelax_alternative(sep.atoms,isotropic_external_pressure=1e-2,debug=True)\n",
    "view(cc)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1 ['a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a']\n"
     ]
    }
   ],
   "source": [
    "data = spg.get_symmetry_dataset(cc)\n",
    "print data['number'],data['wyckoffs']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 285,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "243\n",
      "217\n"
     ]
    }
   ],
   "source": [
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio,sg=227)\n",
    "crystal = unskewCell(crystal)\n",
    "sep = AtomSeparator(crystal)\n",
    "sep.run()\n",
    "\n",
    "%lprun -f LJ_vcrelax_alternative LJ_vcrelax_alternative(sep.atoms,isotropic_external_pressure=1e-2,debug=True)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "hidden": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "227 ['i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i']\n",
      "1 ['a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a', 'a']\n"
     ]
    }
   ],
   "source": [
    "import spglib as spg\n",
    "\n",
    "from libs.LJ_pressure import LJ_vcrelax_alternative,LJ_vcrelax,AtomSeparator\n",
    "seed = 110\n",
    "vdw_ratio = 1.\n",
    "sites_z = [14]\n",
    "crystal, sg, wki = input2crystal(sites_z, seed, vdw_ratio,sg=227)\n",
    "data = spg.get_symmetry_dataset(crystal)\n",
    "print data['number'],data['wyckoffs']\n",
    "crystal = unskewCell(crystal)\n",
    "sep = AtomSeparator(crystal)\n",
    "sep.run()\n",
    "\n",
    "data = spg.get_symmetry_dataset(sep.atoms)\n",
    "print data['number'],data['wyckoffs']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "hidden": true
   },
   "outputs": [],
   "source": [
    "view(crystal)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Make the batch crystal generation procedure"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "from libs.LJ_pressure import LJ_vcrelax_alternative,LJ_vcrelax,AtomSeparator"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [],
   "source": [
    "seed = 54565\n",
    "np.random.seed(seed)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "202 ['i']\n"
     ]
    }
   ],
   "source": [
    "vdw_ratio = 1.5\n",
    "sites_z = [14]\n",
    "sg = 227 # 202\n",
    "wycks = [8] # [0]\n",
    "sg = 202\n",
    "wycks = [0]\n",
    "cc, sg, wyckoff_letters = input2crystal(sites_z ,seed ,vdw_ratio, sg=sg,wycks=wycks)\n",
    "view(cc)\n",
    "print sg,wyckoff_letters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {
    "collapsed": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "202 ['i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i'] [0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n",
      " 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0\n",
      " 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0]\n"
     ]
    }
   ],
   "source": [
    "sym_data = spg.get_symmetry_dataset(cc)\n",
    "print sym_data['number'],sym_data['wyckoffs'],sym_data['equivalent_atoms']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {
    "collapsed": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "202 ['i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'i', 'h', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h', 'i', 'i', 'i', 'i', 'h', 'h', 'i', 'i', 'i', 'i', 'i', 'i', 'h', 'i', 'h'] [0 0 2 0 0 2 0 2 8 2 0 2 8 0 0 0 2 0 0 0 2 0 8 2 2 0 0 8 2 0 2 2 2 8 2 0 8\n",
      " 2 2 2 0 2 8 2 8 2 0 0 2 8 8 0 0 2 2 0 2 8 0 8 0 0 2 0 0 2 0 2 8 2 0 2 8 0\n",
      " 0 0 2 0 0 0 2 0 8 2 2 0 0 8 2 0 2 2 2 8 2 0 8 2 2 2 0 2 8 2 8 2 0 0 2 8 8\n",
      " 0 0 2 2 0 2 8 0 8 0 0 2 0 0 2 0 2 8 2 0 2 8 0 0 0 2 0 0 0 2 0 8 2 2 0 0 8\n",
      " 2 0 2 2 2 8 2 0 8 2 2 2 0 2 8 2 8 2 0 0 2 8 8 0 0 2 2 0 2 8 0 8 0 0 2 0 0\n",
      " 2 0 2 8 2 0 2 8 0 0 0 2 0 0 0 2 0 8 2 2 0 0 8 2 0 2 2 2 8 2 0 8 2 2 2 0 2\n",
      " 8 2 8 2 0 0 2 8 8 0 0 2 2 0 2 8 0 8]\n"
     ]
    }
   ],
   "source": [
    "dd = read('/home/musil/Downloads/'+'C_mp-667273_conventional_standard.cif')\n",
    "sym_data = spg.get_symmetry_dataset(dd)\n",
    "print sym_data['number'],sym_data['wyckoffs'],sym_data['equivalent_atoms']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 42,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "[8]\n",
      "227 ['a']\n"
     ]
    }
   ],
   "source": [
    "vdw_ratio = 10\n",
    "sites_z = [14]\n",
    "sg = 227 # 202\n",
    "wycks = [8] # [0]\n",
    "cc, sg, wyckoff_letters = input2crystal(sites_z ,seed ,vdw_ratio, sg=sg,wycks=wycks)\n",
    "view(cc)\n",
    "print sg,wyckoff_letters"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 47,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "73\n",
      "77\n"
     ]
    }
   ],
   "source": [
    "ee = LJ_vcrelax_alternative(cc,isotropic_external_pressure=1e-2,debug=False)\n",
    "view(ee)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 49,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('./structures/structures_141117.pck','rb') as f:\n",
    "    crystals = pck.load(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 50,
   "metadata": {},
   "outputs": [],
   "source": [
    "view(crystals)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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