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Merge pull request #350 from usnistgov/revert-348-develop
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Revert 348 develop
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@knc6
knc6 authored Dec 11, 2024
2 parents 61e35bf + 8e6dd1f commit 49b5e6c
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elem,n,m,dHf_n,dHf_m,N_n,N_m,Er,Vr
Li,2.0,1.0,-6.56327735088185,-6.201097950593555,2.0,2.0,0.1810897001441476,-0.1810897001441476
Li,2.0,0.0,-6.56327735088185,0.0,2.0,1.0,3.281638675440925,-1.6408193377204625
Li,1.0,0.0,-6.201097950593555,0.0,2.0,1.0,3.1005489752967774,-3.1005489752967774
Be,2.0,0.0,-6.312358384478084,0.0,1.0,1.0,6.312358384478084,-3.156179192239042
B,3.0,0.0,-13.143033890387493,0.0,2.0,1.0,6.571516945193746,-2.1905056483979153
Na,4.0,2.0,-2.7017577927358127,-5.317958540132382,1.0,2.0,0.042778522669621566,-0.021389261334810783
Na,4.0,1.0,-2.7017577927358127,-4.317132848650358,1.0,2.0,0.5431913684106338,-0.18106378947021126
Na,4.0,0.0,-2.7017577927358127,0.0,1.0,1.0,2.7017577927358127,-0.6754394481839532
Na,2.0,1.0,-5.317958540132382,-4.317132848650358,2.0,2.0,0.5004128457410122,-0.5004128457410122
Na,2.0,0.0,-5.317958540132382,0.0,2.0,1.0,2.658979270066191,-1.3294896350330956
Na,1.0,0.0,-4.317132848650358,0.0,2.0,1.0,2.158566424325179,-2.158566424325179
Mg,2.0,0.0,-6.233900863797516,0.0,1.0,1.0,6.233900863797516,-3.116950431898758
Al,3.0,0.0,-17.367371978778934,0.0,2.0,1.0,8.683685989389467,-2.8945619964631555
Si,4.0,0.0,-9.427339605157645,0.0,1.0,1.0,9.427339605157645,-2.356834901289411
P,5.0,0.0,-15.598225709940916,0.0,2.0,1.0,7.799112854970458,-1.5598225709940916
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Cr,6.0,3.0,-6.083826240355693,-11.760336686425221,1.0,2.0,0.20365789714308224,-0.06788596571436074
Cr,6.0,0.0,-6.083826240355693,0.0,1.0,1.0,6.083826240355693,-1.013971040059282
Cr,3.0,0.0,-11.760336686425221,0.0,2.0,1.0,5.880168343212611,-1.9600561144042035
Mn,4.0,3.0,-5.398748021467258,-9.930006679531157,1.0,2.0,0.433744681701679,-0.433744681701679
Mn,4.0,2.6666666666666665,-5.398748021467258,-14.379387607954836,1.0,3.0,0.6056188188156453,-0.4542141141117339
Mn,4.0,2.0,-5.398748021467258,-3.989207359306484,1.0,1.0,1.4095406621607736,-0.7047703310803868
Mn,4.0,0.0,-5.398748021467258,0.0,1.0,1.0,5.398748021467258,-1.3496870053668144
Mn,3.0,2.6666666666666665,-9.930006679531157,-14.379387607954836,2.0,3.0,0.17187413711396626,-0.5156224113418986
Mn,3.0,2.0,-9.930006679531157,-3.989207359306484,2.0,1.0,0.9757959804590945,-0.9757959804590945
Mn,3.0,0.0,-9.930006679531157,0.0,2.0,1.0,4.965003339765579,-1.655001113255193
Mn,2.6666666666666665,2.0,-14.379387607954836,-3.989207359306484,3.0,1.0,0.8039218433451283,-1.2058827650176926
Mn,2.6666666666666665,0.0,-14.379387607954836,0.0,3.0,1.0,4.793129202651612,-1.7974234509943547
Mn,2.0,0.0,-3.989207359306484,0.0,1.0,1.0,3.989207359306484,-1.994603679653242
Fe,3.0,2.6666666666666665,-8.544822050870957,-11.554554114019323,2.0,3.0,0.42089298742903747,-1.2626789622871117
Fe,3.0,0.0,-8.544822050870957,0.0,2.0,1.0,4.272411025435479,-1.4241370084784928
Fe,2.6666666666666665,0.0,-11.554554114019323,0.0,3.0,1.0,3.851518038006441,-1.4443192642524154
Co,2.6666666666666665,2.0,-9.431588955683278,-2.463794163300435,3.0,1.0,0.6800688219273243,-1.0201032328909867
Co,2.6666666666666665,0.0,-9.431588955683278,0.0,3.0,1.0,3.1438629852277593,-1.1789486194604097
Co,2.0,0.0,-2.463794163300435,0.0,1.0,1.0,2.463794163300435,-1.2318970816502175
Ni,2.0,0.0,-2.484315417058364,0.0,1.0,1.0,2.484315417058364,-1.242157708529182
Cu,2.0,1.0,-1.6477115769876458,-1.7821879747195284,1.0,2.0,0.7566175896278816,-0.7566175896278816
Cu,2.0,0.0,-1.6477115769876458,0.0,1.0,1.0,1.6477115769876458,-0.8238557884938229
Cu,1.0,0.0,-1.7821879747195284,0.0,2.0,1.0,0.8910939873597642,-0.8910939873597642
Zn,2.0,0.0,-3.6326764859364062,0.0,1.0,1.0,3.6326764859364062,-1.8163382429682031
Ga,3.0,0.0,-11.287725993818373,0.0,2.0,1.0,5.643862996909187,-1.8812876656363955
Ge,4.0,0.0,-6.011276353332712,0.0,1.0,1.0,6.011276353332712,-1.502819088333178
As,5.0,3.0,-9.536164435692118,-6.900530682842964,2.0,2.0,1.317816876424577,-0.6589084382122885
As,5.0,0.0,-9.536164435692118,0.0,2.0,1.0,4.768082217846059,-0.9536164435692118
As,3.0,0.0,-6.900530682842964,0.0,2.0,1.0,3.450265341421482,-1.150088447140494
Se,4.0,0.0,-2.3329970812675747,0.0,1.0,1.0,2.3329970812675747,-0.5832492703168937
Rb,1.0,0.0,-3.5124509588697514,0.0,2.0,1.0,1.7562254794348757,-1.7562254794348757
Sr,4.0,2.0,-6.565764775579781,-6.135647588229251,1.0,1.0,0.4301171873505307,-0.21505859367526536
Sr,4.0,0.0,-6.565764775579781,0.0,1.0,1.0,6.565764775579781,-1.6414411938949454
Sr,2.0,0.0,-6.135647588229251,0.0,1.0,1.0,6.135647588229251,-3.0678237941146254
Y,3.0,0.0,-19.743933539825544,0.0,2.0,1.0,9.871966769912772,-3.290655589970924
Zr,4.0,0.0,-11.408987947842498,0.0,1.0,1.0,11.408987947842498,-2.8522469869606244
Nb,5.0,4.0,-19.687137342556127,-8.239387026504208,2.0,1.0,1.6041816447738562,-1.6041816447738562
Nb,5.0,2.0,-19.687137342556127,-4.349676655114953,2.0,1.0,5.493892016163111,-1.831297338721037
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Cd,2.0,0.0,-2.6778681513661025,0.0,1.0,1.0,2.6778681513661025,-1.3389340756830512
In,3.0,0.0,-9.596277199225444,0.0,2.0,1.0,4.798138599612722,-1.5993795332042406
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Sn,4.0,0.0,-5.986402106353404,0.0,1.0,1.0,5.986402106353404,-1.496600526588351
Sn,2.0,0.0,-2.909250469621538,0.0,1.0,1.0,2.909250469621538,-1.454625234810769
Sb,5.0,4.0,-10.442001596521909,-4.700196252131698,2.0,1.0,0.5208045461292565,-0.5208045461292565
Sb,5.0,3.0,-10.442001596521909,-7.421853442450957,2.0,2.0,1.5100740770354757,-0.7550370385177378
Sb,5.0,0.0,-10.442001596521909,0.0,2.0,1.0,5.221000798260954,-1.0442001596521908
Sb,4.0,3.0,-4.700196252131698,-7.421853442450957,1.0,2.0,0.9892695309062192,-0.9892695309062192
Sb,4.0,0.0,-4.700196252131698,0.0,1.0,1.0,4.700196252131698,-1.1750490630329244
Sb,3.0,0.0,-7.421853442450957,0.0,2.0,1.0,3.7109267212254786,-1.2369755737418262
Te,4.0,0.0,-3.2782184664812704,0.0,1.0,1.0,3.2782184664812704,-0.8195546166203176
Cs,4.0,1.0,-2.966253952282452,-3.586037272850204,1.0,2.0,1.17323531585735,-0.3910784386191167
Cs,4.0,0.0,-2.966253952282452,0.0,1.0,1.0,2.966253952282452,-0.741563488070613
Cs,1.0,0.0,-3.586037272850204,0.0,2.0,1.0,1.793018636425102,-1.793018636425102
Ba,4.0,2.0,-6.57405619123955,-5.680656153899413,1.0,1.0,0.893400037340137,-0.4467000186700685
Ba,4.0,0.0,-6.57405619123955,0.0,1.0,1.0,6.57405619123955,-1.6435140478098875
Ba,2.0,0.0,-5.680656153899413,0.0,1.0,1.0,5.680656153899413,-2.8403280769497066
La,3.0,0.0,-18.602827459649802,0.0,2.0,1.0,9.301413729824901,-3.100471243274967
Ce,4.0,3.0,-11.301199544265499,-18.652575953608416,1.0,2.0,1.974911567461291,-1.974911567461291
Ce,4.0,0.0,-11.301199544265499,0.0,1.0,1.0,11.301199544265499,-2.8252998860663747
Ce,3.0,0.0,-18.652575953608416,0.0,2.0,1.0,9.326287976804208,-3.108762658934736
Pr,3.0,0.0,-18.75518222239806,0.0,2.0,1.0,9.37759111119903,-3.12586370373301
Nd,3.0,0.0,-18.741708671950935,0.0,2.0,1.0,9.370854335975467,-3.1236181119918225
Sm,3.0,0.0,-18.88991772686931,0.0,2.0,1.0,9.444958863434655,-3.148319621144885
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Eu,3.0,0.0,-17.23267102187293,0.0,2.0,1.0,8.616335510936466,-2.872111836978822
Eu,2.0,0.0,-6.113882622122357,0.0,1.0,1.0,6.113882622122357,-3.0569413110611783
Gd,3.0,0.0,-18.93241123212563,0.0,2.0,1.0,9.466205616062815,-3.1554018720209385
Tb,4.0,3.0,-10.068887891832292,-19.331435610752024,1.0,2.0,0.4031700864562797,-0.4031700864562797
Tb,4.0,0.0,-10.068887891832292,0.0,1.0,1.0,10.068887891832292,-2.517221972958073
Tb,3.0,0.0,-19.331435610752024,0.0,2.0,1.0,9.665717805376012,-3.221905935125337
Dy,3.0,0.0,-19.305524936815246,0.0,2.0,1.0,9.652762468407623,-3.217587489469208
Ho,3.0,0.0,-19.49622749698994,0.0,2.0,1.0,9.74811374849497,-3.249371249498323
Er,3.0,0.0,-19.670347225845095,0.0,2.0,1.0,9.835173612922548,-3.278391204307516
Tm,3.0,0.0,-19.57499594575775,0.0,2.0,1.0,9.787497972878874,-3.2624993242929583
Yb,3.0,0.0,-18.80700357027162,0.0,2.0,1.0,9.40350178513581,-3.1345005950452696
Lu,3.0,0.0,-19.466171115223275,0.0,2.0,1.0,9.733085557611638,-3.2443618525372124
Hf,4.0,0.0,-11.582071249740181,0.0,1.0,1.0,11.582071249740181,-2.8955178124350454
Ta,5.0,0.0,-21.20944125768976,0.0,2.0,1.0,10.60472062884488,-2.1209441257689763
W,6.0,4.0,-8.733969970609442,-6.109736914292472,1.0,1.0,2.62423305631697,-1.312116528158485
W,6.0,0.0,-8.733969970609442,0.0,1.0,1.0,8.733969970609442,-1.4556616617682403
W,4.0,0.0,-6.109736914292472,0.0,1.0,1.0,6.109736914292472,-1.527434228573118
Re,7.0,6.0,-12.939790564027398,-6.331532283191299,2.0,1.0,0.13836299882239977,-0.13836299882239977
Re,7.0,4.0,-12.939790564027398,-4.4835830180202265,2.0,1.0,1.9863122639934723,-0.662104087997824
Re,7.0,0.0,-12.939790564027398,0.0,2.0,1.0,6.469895282013699,-0.9242707545733856
Re,6.0,4.0,-6.331532283191299,-4.4835830180202265,1.0,1.0,1.8479492651710725,-0.9239746325855362
Re,6.0,0.0,-6.331532283191299,0.0,1.0,1.0,6.331532283191299,-1.0552553805318832
Re,4.0,0.0,-4.4835830180202265,0.0,1.0,1.0,4.4835830180202265,-1.1208957545050566
Os,8.0,4.0,-4.080412931563946,-3.0533138167100295,1.0,1.0,1.0270991148539164,-0.2567747787134791
Os,8.0,0.0,-4.080412931563946,0.0,1.0,1.0,4.080412931563946,-0.5100516164454932
Os,4.0,0.0,-3.0533138167100295,0.0,1.0,1.0,3.0533138167100295,-0.7633284541775074
Ir,4.0,0.0,-2.584848831933066,0.0,1.0,1.0,2.584848831933066,-0.6462122079832665
Au,3.0,0.0,-0.03523851655401934,0.0,2.0,1.0,0.01761925827700967,-0.005873086092336557
Hg,2.0,0.0,-0.9410065822533126,0.0,1.0,1.0,0.9410065822533126,-0.4705032911266563
Tl,3.0,1.0,-4.046210841967397,-1.7349787268067172,2.0,2.0,1.1556160575803403,-0.5778080287901701
Tl,3.0,0.0,-4.046210841967397,0.0,2.0,1.0,2.0231054209836987,-0.6743684736612329
Tl,1.0,0.0,-1.7349787268067172,0.0,2.0,1.0,0.8674893634033586,-0.8674893634033586
Pb,4.0,2.6666666666666665,-2.8449919982583265,-7.449836970302678,1.0,3.0,0.3617130081574338,-0.2712847561180753
Pb,4.0,2.0,-2.8449919982583265,-2.273920744691719,1.0,1.0,0.5710712535666076,-0.2855356267833038
Pb,4.0,0.0,-2.8449919982583265,0.0,1.0,1.0,2.8449919982583265,-0.7112479995645816
Pb,2.6666666666666665,2.0,-7.449836970302678,-2.273920744691719,3.0,1.0,0.2093582454091738,-0.31403736811376076
Pb,2.6666666666666665,0.0,-7.449836970302678,0.0,3.0,1.0,2.4832789901008927,-0.9312296212878348
Pb,2.0,0.0,-2.273920744691719,0.0,1.0,1.0,2.273920744691719,-1.1369603723458594
Bi,3.0,0.0,-5.914888646287895,0.0,2.0,1.0,2.9574443231439473,-0.9858147743813158
Th,4.0,0.0,-12.713849487298686,0.0,1.0,1.0,12.713849487298686,-3.1784623718246716
U,6.0,5.333333333333333,-12.683793105532022,-37.05019087567893,1.0,3.0,0.3337294803057116,-0.5005942204585672
U,6.0,4.0,-12.683793105532022,-11.245232488562056,1.0,1.0,1.4385606169699656,-0.7192803084849828
U,6.0,0.0,-12.683793105532022,0.0,1.0,1.0,12.683793105532022,-2.1139655175886705
U,5.333333333333333,4.0,-37.05019087567893,-11.245232488562056,3.0,1.0,1.104831136664254,-0.8286233524981907
U,5.333333333333333,0.0,-37.05019087567893,0.0,3.0,1.0,12.35006362522631,-2.3156369297299335
U,4.0,0.0,-11.245232488562056,0.0,1.0,1.0,11.245232488562056,-2.811308122140514
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Element,Per Mole,Per Atom,Per Mole Unit,Per Atom Unit
Ac,410.0,4.25,kJ/mol,eV/atom
Al,327.0,3.39,kJ/mol,eV/atom
Am,264.0,2.73,kJ/mol,eV/atom
Sb,265.0,2.75,kJ/mol,eV/atom
Ar,7.74,0.08,kJ/mol,eV/atom
As,285.3,2.96,kJ/mol,eV/atom
Ba,183.0,1.9,kJ/mol,eV/atom
Be,320.0,3.32,kJ/mol,eV/atom
Bi,210.0,2.18,kJ/mol,eV/atom
B,561.0,5.81,kJ/mol,eV/atom
Br,118.0,1.22,kJ/mol,eV/atom
Cd,112.0,1.16,kJ/mol,eV/atom
Ca,178.0,1.84,kJ/mol,eV/atom
C,711.0,7.37,kJ/mol,eV/atom
Ce,417.0,4.32,kJ/mol,eV/atom
Cs,77.6,0.804,kJ/mol,eV/atom
Cl,135.0,1.4,kJ/mol,eV/atom
Cr,395.0,4.1,kJ/mol,eV/atom
Co,424.0,4.39,kJ/mol,eV/atom
Cu,336.0,3.49,kJ/mol,eV/atom
Cm,385.0,3.99,kJ/mol,eV/atom
Dy,294.0,3.04,kJ/mol,eV/atom
Er,317.0,3.29,kJ/mol,eV/atom
Eu,179.0,1.86,kJ/mol,eV/atom
F,81.0,0.84,kJ/mol,eV/atom
Gd,400.0,4.14,kJ/mol,eV/atom
Ga,271.0,2.81,kJ/mol,eV/atom
Ge,372.0,3.85,kJ/mol,eV/atom
Au,368.0,3.81,kJ/mol,eV/atom
Hf,621.0,6.44,kJ/mol,eV/atom
Ho,302.0,3.14,kJ/mol,eV/atom
In,243.0,2.52,kJ/mol,eV/atom
I,107.0,1.11,kJ/mol,eV/atom
Ir,670.0,6.94,kJ/mol,eV/atom
Fe,413.0,4.28,kJ/mol,eV/atom
Kr,11.2,0.116,kJ/mol,eV/atom
La,431.0,4.47,kJ/mol,eV/atom
Pb,196.0,2.03,kJ/mol,eV/atom
Li,158.0,1.63,kJ/mol,eV/atom
Lu,428.0,4.43,kJ/mol,eV/atom
Mg,145.0,1.51,kJ/mol,eV/atom
Mn,282.0,2.92,kJ/mol,eV/atom
Hg,65.0,0.67,kJ/mol,eV/atom
Mo,658.0,6.82,kJ/mol,eV/atom
Nd,328.0,3.4,kJ/mol,eV/atom
Ne,1.92,0.02,kJ/mol,eV/atom
Np,456.0,4.73,kJ/mol,eV/atom
Ni,428.0,4.44,kJ/mol,eV/atom
Nb,730.0,7.57,kJ/mol,eV/atom
N,474.0,4.92,kJ/mol,eV/atom
Os,788.0,8.17,kJ/mol,eV/atom
O,251.0,2.6,kJ/mol,eV/atom
Pd,376.0,3.89,kJ/mol,eV/atom
P,331.0,3.43,kJ/mol,eV/atom
Pt,564.0,5.84,kJ/mol,eV/atom
Pu,347.0,3.6,kJ/mol,eV/atom
Po,144.0,1.5,kJ/mol,eV/atom
K,90.1,0.934,kJ/mol,eV/atom
Pr,357.0,3.7,kJ/mol,eV/atom
Ra,160.0,1.66,kJ/mol,eV/atom
Rn,19.5,0.202,kJ/mol,eV/atom
Re,775.0,8.03,kJ/mol,eV/atom
Rh,554.0,5.75,kJ/mol,eV/atom
Rb,82.2,0.852,kJ/mol,eV/atom
Ru,650.0,6.74,kJ/mol,eV/atom
Sm,206.0,2.14,kJ/mol,eV/atom
Sc,376.0,3.9,kJ/mol,eV/atom
Se,237.0,2.46,kJ/mol,eV/atom
Si,446.0,4.63,kJ/mol,eV/atom
Ag,284.0,2.95,kJ/mol,eV/atom
Na,107.0,1.113,kJ/mol,eV/atom
Sr,166.0,1.72,kJ/mol,eV/atom
S,275.0,2.85,kJ/mol,eV/atom
Ta,782.0,8.1,kJ/mol,eV/atom
Tc,661.0,6.85,kJ/mol,eV/atom
Te,211.0,2.19,kJ/mol,eV/atom
Tb,391.0,4.05,kJ/mol,eV/atom
Tl,182.0,1.88,kJ/mol,eV/atom
Th,598.0,6.2,kJ/mol,eV/atom
Tm,233.0,2.42,kJ/mol,eV/atom
Sn,303.0,3.14,kJ/mol,eV/atom
Ti,468.0,4.85,kJ/mol,eV/atom
W,859.0,8.9,kJ/mol,eV/atom
U,536.0,5.55,kJ/mol,eV/atom
V,512.0,5.31,kJ/mol,eV/atom
Xe,15.9,0.16,kJ/mol,eV/atom
Yb,154.0,1.6,kJ/mol,eV/atom
Y,422.0,4.37,kJ/mol,eV/atom
Zn,130.0,1.35,kJ/mol,eV/atom
Zr,603.0,6.25,kJ/mol,eV/atom
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