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--git a/jarvis_leaderboard/contributions/alignn_ff_12_2_24/AI-SinglePropertyPrediction-b-dft_3d_chipsff-test-mae.csv b/jarvis_leaderboard/contributions/alignn_ff_12_2_24/AI-SinglePropertyPrediction-b-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index cdabed011..000000000 --- a/jarvis_leaderboard/contributions/alignn_ff_12_2_24/AI-SinglePropertyPrediction-b-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,3.874231, -JVASP-10591,3.999999,1 -JVASP-8118,3.087322, -JVASP-8003,4.176159, -JVASP-1222,3.692727, -JVASP-106363,7.009348, -JVASP-1109,4.42263,1 -JVASP-96,4.042419, -JVASP-20092,3.363115, -JVASP-30,3.209918, -JVASP-1372,4.048259, -JVASP-23,4.655035, -JVASP-105410,3.954555, -JVASP-36873,3.736126, -JVASP-113,4.93333, -JVASP-7836,2.562704, -JVASP-861,2.459767, -JVASP-9117,6.01799, -JVASP-108770,4.51633, -JVASP-9147,4.86285, -JVASP-1180,3.561084, -JVASP-10703,6.01259, -JVASP-79522,2.929686,1 -JVASP-21211,4.236458, 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b/jarvis_leaderboard/contributions/alignn_ff_12_2_24/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index b78b59b01..000000000 --- a/jarvis_leaderboard/contributions/alignn_ff_12_2_24/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,6.3959, -JVASP-10591,19.66418,1 -JVASP-8118,5.07051, -JVASP-8003,4.17616, -JVASP-1222,18.504455, -JVASP-106363,7.023336, -JVASP-1109,11.64396,1 -JVASP-96,4.04242, -JVASP-20092,3.36311, -JVASP-30,5.2375, -JVASP-1372,4.04826, -JVASP-23,4.65504, -JVASP-105410,3.95456, -JVASP-36873,3.736126, -JVASP-113,5.349125, -JVASP-7836,2.5627, -JVASP-861,2.45977, -JVASP-9117,6.01799, -JVASP-108770,6.41752, -JVASP-9147,5.0445, -JVASP-1180,5.78295, -JVASP-10703,6.01259, -JVASP-79522,5.175166,1 -JVASP-21211,5.13158, -JVASP-1195,5.26888, -JVASP-8082,3.93164, -JVASP-1186,4.36246, -JVASP-802,4.5027, -JVASP-8559,3.98557, -JVASP-14968,4.757627, -JVASP-43367,9.78677, 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-267,JVASP-32,7.19564,6.148134676491283 -308,JVASP-5,5.4825,4.989008945817783 -394,JVASP-27978,3.49713,2.165058785993211 diff --git a/jarvis_leaderboard/contributions/crystal_feature_model/Eb.csv b/jarvis_leaderboard/contributions/crystal_feature_model/Eb.csv deleted file mode 100644 index b619e6371..000000000 --- a/jarvis_leaderboard/contributions/crystal_feature_model/Eb.csv +++ /dev/null @@ -1,113 +0,0 @@ -@module,@class,type,formula,compound_name,phaseinfo,value,temp_range,method,ref,uncertainty,solid,elem,number,os,str,phase,sg,icsd,tag,NO_uc,NO_sc,Nb_uc,Nb_sc,Ec_elem,Ec_O,Ec_binary,Eb -pymatgen.analysis.thermochemistry,ThermoData,fH,Li2O,Li2O,cubic,-6.196796778720049,298,,"O. Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",8.4,True,Li,2.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.590181, -2.754274, 0.0], [1.590181, 2.754274, 0.0], [0.0, 0.0, 7.703522]], ""a"": 3.1803617529829844, ""b"": 3.1803617529829844, ""c"": 7.703522, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 119.99999486142909, ""volume"": 67.47968169757684}, ""sites"": [{""species"": [{""element"": ""Li"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Li"", ""properties"": {}}, {""species"": [{""element"": ""Li"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.5], ""xyz"": [0.0, 0.0, 3.851761], ""label"": ""Li"", ""properties"": {}}, {""species"": [{""element"": ""Li"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.25], ""xyz"": [1.590181, 0.9180931695160002, 1.9258805], ""label"": ""Li"", ""properties"": {}}, {""species"": [{""element"": ""Li"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.75], ""xyz"": [1.590181, -0.9180931695160002, 5.7776415000000005], ""label"": ""Li"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.64931], ""xyz"": [1.590181, 0.9180931695160002, 5.0019738698200005], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.14931], ""xyz"": [1.590181, -0.9180931695160002, 1.15021286982], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.35069], ""xyz"": [1.590181, -0.9180931695160002, 2.70154813018], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.85069], ""xyz"": [1.590181, 0.9180931695160002, 6.55330913018], ""label"": ""O"", ""properties"": {}}]}",hex,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P6_3/mmc', 'number': 194, 'point_group': '6/mmm', 'crystal_system': 'hexagonal', 'hall': '-P 6c 2c'}","[25530, 180557, 152183]",['Dilithium peroxide'],2.0,4,14.0,28,1.63,2.6,15.029910483409665,1.0735650345292618 -pymatgen.analysis.thermochemistry,ThermoData,fH,BeO,BeO,hex,-6.315985878829232,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Be,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.354855, -2.346678, 0.0], [1.354855, 2.346678, 0.0], [0.0, 0.0, 4.402034]], ""a"": 2.709710262502063, ""b"": 2.709710262502063, ""c"": 4.402034, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 120.000006409171, ""volume"": 27.991727944331426}, ""sites"": [{""species"": [{""element"": ""Be"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.500042], ""xyz"": [1.354855, 0.782227564452, 2.2012018854279995], ""label"": ""Be"", ""properties"": {}}, {""species"": [{""element"": ""Be"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 4.2e-05], ""xyz"": [1.354855, -0.782227564452, 0.00018488542799999997], ""label"": ""Be"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.122258], ""xyz"": [1.354855, 0.782227564452, 0.538183872772], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.622258], ""xyz"": [1.354855, -0.782227564452, 2.7392008727719994], ""label"": ""O"", ""properties"": {}}]}",hex,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P6_3mc', 'number': 186, 'point_group': '6mm', 'crystal_system': 'hexagonal', 'hall': 'P 6c -2c'}","[601160, 20703, 62726, 62729, 62733, 61181, 77373, 62737, 62736, 62727, 15620, 34237, 62735, 616377, 29271, 163468, 34238, 290880, 41485, 62731, 31072, 62728, 56144, 31825, 62730, 62738, 62734, 163819, 62732, 162675, 62534, 391224]","['High pressure experimental phase', 'Beryllium oxide - high pressure determination', 'Beryllium oxide', 'Bromellite']",1.0,2,4.0,8,3.32,2.6,12.235985878829231,3.0589964697073078 -pymatgen.analysis.thermochemistry,ThermoData,fH,B2O3,B2O3,hex,-13.198897303395189,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,B,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.201288, -3.812742, 0.0], [2.201288, 3.812742, 0.0], [0.0, 0.0, 8.815268]], ""a"": 4.4025754300759, ""b"": 4.4025754300759, ""c"": 8.815268, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 119.99999143549583, ""volume"": 147.97208743976194}, ""sites"": [{""species"": [{""element"": ""B"", ""occu"": 1}], ""abc"": [0.782149, 0.597246, 0.775907], ""xyz"": [3.03644566076, -0.704987434026, 6.839828148076], ""label"": ""B"", ""properties"": {}}, {""species"": [{""element"": ""B"", ""occu"": 1}], ""abc"": [0.815098, 0.217851, 0.442574], ""xyz"": [2.273818238312, -2.277148721274, 3.9014084198320003], ""label"": ""B"", ""properties"": {}}, {""species"": [{""element"": ""B"", ""occu"": 1}], ""abc"": [0.402754, 0.184902, 0.109241], ""xyz"": [1.293600100928, -0.8306134701839999, 0.962988691588], ""label"": ""B"", ""properties"": {}}, {""species"": [{""element"": ""B"", ""occu"": 1}], ""abc"": [0.217851, 0.815098, 0.557426], ""xyz"": [2.273818238312, 2.277148721274, 4.913859580167999], ""label"": ""B"", ""properties"": {}}, {""species"": [{""element"": ""B"", ""occu"": 1}], ""abc"": [0.597246, 0.782149, 0.224093], ""xyz"": [3.03644566076, 0.7049874340259998, 1.9754398519239997], ""label"": ""B"", ""properties"": {}}, {""species"": [{""element"": ""B"", ""occu"": 1}], ""abc"": [0.184902, 0.402754, 0.890759], ""xyz"": [1.293600100928, 0.830613470184, 7.852279308411999], ""label"": ""B"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.124633, 0.533824, 0.462426], ""xyz"": [1.4494534926159999, 1.560139711722, 4.076409120168], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.466176, 0.590809, 0.79576], ""xyz"": [2.32672839668, 0.4751934736860002, 7.01483766368], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.409191, 0.875367, 0.129093], ""xyz"": [2.827682110704, 1.777408814592, 1.137989391924], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.821068, 0.666667], ""xyz"": [1.807407135584, 3.130520448456, 5.876848271756], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.821068, 0.0, 0.333333], ""xyz"": [1.807407135584, -3.130520448456, 2.938419728244], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.178932, 0.178932, 0.0], ""xyz"": [0.787761728832, 4.9580096511903094e-17, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.533824, 0.124633, 0.537574], ""xyz"": [1.4494534926159999, -1.5601397117220002, 4.738858879832], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.590809, 0.466176, 0.20424], ""xyz"": [2.32672839668, -0.4751934736860002, 1.80043033632], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.875367, 0.409191, 0.870907], ""xyz"": [2.827682110704, -1.7774088145919997, 7.677278608076], ""label"": ""O"", ""properties"": {}}]}",trigon,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P3_121', 'number': 152, 'point_group': '32', 'crystal_system': 'trigonal', 'hall': 'P 31 2""'}","[252683, 252682, 252684, 252681, 16021, 51575]",['Boron oxide'],3.0,9,6.0,18,5.81,2.6,32.61889730339519,5.436482883899198 -pymatgen.analysis.thermochemistry,ThermoData,fH,B2O3,B2O3,amorph,-12.991611911900955,298,,"O. Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Na,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.522874, 0.0, 0.0], [0.0, 5.522874, 0.0], [0.0, 0.0, 5.522874]], ""a"": 5.522874, ""b"": 5.522874, ""c"": 5.522874, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 168.45946059608542}, ""sites"": [{""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.5], ""xyz"": [0.0, 2.761437, 2.761437], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.0], ""xyz"": [2.761437, 2.761437, 0.0], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.5], ""xyz"": [2.761437, 0.0, 2.761437], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.429225, 0.070775, 0.929225], ""xyz"": [2.37055559265, 0.39088140735, 5.13199259265], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.070775, 0.929225, 0.429225], ""xyz"": [0.39088140735, 5.13199259265, 2.37055559265], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.929225, 0.429225, 0.070775], ""xyz"": [5.13199259265, 2.37055559265, 0.39088140735], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.570775, 0.570775, 0.570775], ""xyz"": [3.15231840735, 3.15231840735, 3.15231840735], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.429225, 0.429225, 0.429225], ""xyz"": [2.37055559265, 2.37055559265, 2.37055559265], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.070775, 0.570775, 0.929225], ""xyz"": [0.39088140735, 3.15231840735, 5.13199259265], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.929225, 0.070775, 0.570775], ""xyz"": [5.13199259265, 0.39088140735, 3.15231840735], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.570775, 0.929225, 0.070775], ""xyz"": [3.15231840735, 5.13199259265, 0.39088140735], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pa-3', 'number': 205, 'point_group': 'm-3', 'crystal_system': 'cubic', 'hall': '-P 2ac 2ab 3'}","[26582, 87178]",['Sodium peroxide - II'],2.0,8,8.0,32,1.113,2.6,9.014965078127307,1.1268706347659134 -pymatgen.analysis.thermochemistry,ThermoData,fH,Na2O2,Na2O2,hex,-5.316870291827037,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",6.3,True,Na,2.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.139722, -5.438158, 0.0], [3.139722, 5.438158, 0.0], [0.0, 0.0, 4.506937]], ""a"": 6.2794439777935755, ""b"": 6.2794439777935755, ""c"": 4.506937, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 119.99999976603576, ""volume"": 153.9056277067097}, ""sites"": [{""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.0, 0.699801, 0.5], ""xyz"": [2.197180595322, 3.8056284065579997, 2.2534685], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.300199, 0.300199, 0.5], ""xyz"": [1.885082809356, -3.5966093932415785e-17, 2.2534685], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.699801, 0.0, 0.5], ""xyz"": [2.197180595322, -3.8056284065579997, 2.2534685], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.0, 0.365556, 0.0], ""xyz"": [1.147744215432, 1.9879512858479997, 0.0], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.634444, 0.634444, 0.0], ""xyz"": [3.983955569136, -7.34355819247412e-17, 0.0], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.365556, 0.0, 0.0], ""xyz"": [1.147744215432, -1.9879512858479997, 0.0], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.327586], ""xyz"": [3.139722, -1.8127229587720002, 1.4764094640819998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.672414], ""xyz"": [3.139722, -1.8127229587720002, 3.0305275359179995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.672414], ""xyz"": [3.139722, 1.812722958772, 3.0305275359179995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.327586], ""xyz"": [3.139722, 1.812722958772, 1.4764094640819998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.829456], ""xyz"": [0.0, 0.0, 3.7383059362719995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.170544], ""xyz"": [0.0, 0.0, 0.7686310637279999], ""label"": ""O"", ""properties"": {}}]}",hex,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P-62m', 'number': 189, 'point_group': '-6m2', 'crystal_system': 'hexagonal', 'hall': 'P -6 -2'}","[180558, 26575]",['Disodium peroxide'],2.0,6,14.0,42,1.113,2.6,12.742870291827037,0.9102050208447884 -pymatgen.analysis.thermochemistry,ThermoData,fH,Na2O,Na2O,cubic,-4.302208300462774,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Na,2.0,1.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.797544, 2.797544], [2.797544, 0.0, 2.797544], [2.797544, 2.797544, 0.0]], ""a"": 3.9563246661354774, ""b"": 3.9563246661354774, ""c"": 3.9563246661354774, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 43.788571066895926}, ""sites"": [{""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [4.1963159999999995, 4.1963159999999995, 4.1963159999999995], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""Na"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.25], ""xyz"": [1.398772, 1.398772, 1.398772], ""label"": ""Na"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[644917, 60435, 180570]","['Sodium oxide', 'Disodium oxide']",1.0,1,8.0,8,1.113,2.6,9.128208300462774,1.1410260375578467 -pymatgen.analysis.thermochemistry,ThermoData,fH,MgO,MgO,cubic,-6.2351445761464825,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.4,True,Mg,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.128242, 2.128242], [2.128242, 0.0, 2.128242], [2.128242, 2.128242, 0.0]], ""a"": 3.0097887004120407, ""b"": 3.0097887004120407, ""c"": 3.0097887004120407, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 19.2793782653415}, ""sites"": [{""species"": [{""element"": ""Mg"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Mg"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.128242, 2.128242, 2.128242], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[52026, 64928, 77821, 642714, 161059, 159373, 170905, 159369, 248385, 236617, 159376, 61325, 159374, 159367, 64930, 157527, 159372, 77759, 642713, 157528, 52275, 642716, 9863, 173132, 157525, 159378, 642712, 157523, 158103, 157524, 95468, 157526, 188324, 159375, 159371, 64929, 44927, 31051, 104844, 41990, 159368, 161607, 173128, 169450, 88058, 60692, 56143, 60492, 159377, 101007, 181456, 29127, 26958, 104845]","['Magnesium oxide', 'High pressure experimental phase', 'Magnesium oxide (1/1)', 'Periclase']",1.0,1,6.0,6,1.51,2.6,10.345144576146483,1.7241907626910804 -pymatgen.analysis.thermochemistry,ThermoData,fH,Al2O3,Al2O3,hex,-17.367406526344183,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.3,True,Al,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.586845, -2.402514, 0.0], [4.586845, 2.402514, 0.0], [3.328448, 0.0, 3.966441]], ""a"": 5.177955250310783, ""b"": 5.177955250310783, ""c"": 5.17795522336617, ""alpha"": 55.28961178917173, ""beta"": 55.28961178917173, ""gamma"": 55.28961598024499, ""volume"": 87.42003699644115}, ""sites"": [{""species"": [{""element"": ""Al"", ""occu"": 1}], ""abc"": [0.147904, 0.147904, 0.147904], ""xyz"": [1.8491162187520003, -2.1590412874417097e-17, 0.5866524896640001], ""label"": ""Al"", ""properties"": {}}, {""species"": [{""element"": ""Al"", ""occu"": 1}], ""abc"": [0.352096, 0.352096, 0.352096], ""xyz"": [4.401952781248, 3.2762420637766355e-17, 1.396568010336], ""label"": ""Al"", ""properties"": {}}, {""species"": [{""element"": ""Al"", ""occu"": 1}], ""abc"": [0.647904, 0.647904, 0.647904], ""xyz"": [8.100185218752001, -1.041840511106784e-17, 2.5698729896640002], ""label"": ""Al"", ""properties"": {}}, {""species"": [{""element"": ""Al"", ""occu"": 1}], ""abc"": [0.852096, 0.852096, 0.852096], ""xyz"": [10.653021781248, -2.1162619981396347e-16, 3.379788510336], ""label"": ""Al"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.556146, 0.943854, 0.25], ""xyz"": [7.712379500000001, 0.9314738979119999, 0.99161025], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.443854, 0.056146], ""xyz"": [5.662902292038001, -0.735520051044, 0.22269979638600002], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.556146, 0.943854], ""xyz"": [6.839235707962, 0.7355200510440001, 3.743741203614], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.943854, 0.25, 0.556146], ""xyz"": [7.327126292038, -1.6669939489560002, 2.205920296386], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.056146, 0.75, 0.443854], ""xyz"": [5.175011707962001, 1.666993948956, 1.7605207036140003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.443854, 0.056146, 0.75], ""xyz"": [4.7897585, -0.9314738979120002, 2.97483075], ""label"": ""O"", ""properties"": {}}]}",trigon,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'R-3c', 'number': 167, 'point_group': '-3m', 'crystal_system': 'trigonal', 'hall': '-R 3 2""c'}","[9772, 608997, 99783, 92630, 89662, 31545, 600672, 31548, 88029, 30024, 24851, 60419, 9775, 161060, 609004, 160607, 92631, 63647, 30025, 160605, 10425, 92628, 30026, 64713, 609001, 160604, 164617, 26790, 31547, 30027, 88028, 89665, 51687, 75560, 73724, 9773, 9774, 608995, 89663, 73725, 52044, 160606, 608993, 608998, 30028, 33639, 24005, 93096, 43732, 151589, 77810, 56085, 10426, 68591, 608994, 9771, 89664, 75479, 30030, 75559, 30029, 9770, 52025, 73076, 52024, 31546, 85137, 92629, 52648, 608996, 52647, 88027, 25778, 169720, 63648]","['Dialuminium trioxide - corundum-type', 'High pressure experimental phase', 'Dialuminium oxide', 'Aluminium oxide (2/3)', 'Dialuminium trioxide', 'Corundum (Cr-doped)', 'Aluminum oxide', 'Dialuminium trioxide - alpha', 'Corundum', 'Aluminium trioxide - alpha', 'Aluminium oxide']",3.0,6,12.0,24,3.39,2.6,31.947406526344185,2.6622838771953488 -pymatgen.analysis.thermochemistry,ThermoData,fH,SiO2,SiO2,a -qtz,-9.44081315560477,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,Si,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.513891, -4.354187, 0.0], [2.513891, 4.354187, 0.0], [0.0, 0.0, 5.518918]], ""a"": 5.027782054827953, ""b"": 5.027782054827953, ""c"": 5.518918, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 120.00000072146888, ""volume"": 120.81961764918053}, ""sites"": [{""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.52271, 0.52271, 0.0], ""xyz"": [2.6280719292200003, 4.9252615781369965e-17, 0.0], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.47729, 0.0, 0.666667], ""xyz"": [1.19985503539, -2.07820991323, 3.679280506306], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.0, 0.47729, 0.333333], ""xyz"": [1.19985503539, 2.07820991323, 1.839637493694], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.584963, 0.83926, 0.870667], ""xyz"": [3.580341381693, 1.1072566915389999, 4.805139778306], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.16074, 0.745704, 0.537333], ""xyz"": [2.2787014136040002, 2.547042644268, 2.9654967656939997], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.254296, 0.415037, 0.204], ""xyz"": [1.6826302047030002, 0.6998963725669998, 1.125859272], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.83926, 0.584963, 0.129333], ""xyz"": [3.580341381693, -1.1072566915389999, 0.7137782216940001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.745704, 0.16074, 0.462667], ""xyz"": [2.2787014136040002, -2.547042644268, 2.553421234306], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.415037, 0.254296, 0.796], ""xyz"": [1.6826302047030002, -0.6998963725669998, 4.393058728000001], ""label"": ""O"", ""properties"": {}}]}",alpha quartz,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Imma', 'number': 74, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-I 2b 2'}",[],[],2.0,6,4.0,12,4.63,2.6,19.27081315560477,4.817703288901193 -pymatgen.analysis.thermochemistry,ThermoData,fH,SiO2,SiO2,a -cris,-9.41386605471052,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,Si,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.084701, 0.0, 0.0], [0.0, 5.084701, 0.0], [0.0, 0.0, 7.098579]], ""a"": 5.084701, ""b"": 5.084701, ""c"": 7.098579, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 183.5279694459145}, ""sites"": [{""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.70555, 0.70555, 0.5], ""xyz"": [3.58751079055, 3.58751079055, 3.5492895], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.79445, 0.20555, 0.75], ""xyz"": [4.03954070945, 1.04516029055, 5.32393425], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.20555, 0.79445, 0.25], ""xyz"": [1.04516029055, 4.03954070945, 1.77464475], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""Si"", ""occu"": 1}], ""abc"": [0.29445, 0.29445, 0.0], ""xyz"": [1.49719020945, 1.49719020945, 0.0], ""label"": ""Si"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.905897, 0.758978, 0.325641], ""xyz"": [4.606215381797, 3.859176195578, 2.3115883641390003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.094103, 0.241022, 0.825641], ""xyz"": [0.478485618203, 1.225524804422, 5.860877864139], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.758978, 0.905897, 0.674359], ""xyz"": [3.859176195578, 4.606215381797, 4.786990635861001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.258978, 0.594103, 0.075641], ""xyz"": [1.316825695578, 3.0208361182030004, 0.536943614139], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.241022, 0.094103, 0.174359], ""xyz"": [1.225524804422, 0.478485618203, 1.237701135861], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.405897, 0.741022, 0.424359], ""xyz"": [2.063864881797, 3.7678753044219997, 3.012345885861], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.594103, 0.258978, 0.924359], ""xyz"": [3.0208361182030004, 1.316825695578, 6.561635385861], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.741022, 0.405897, 0.575641], ""xyz"": [3.7678753044219997, 2.063864881797, 4.086233114139], ""label"": ""O"", ""properties"": {}}]}",alpha cristobalite,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Imma', 'number': 74, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-I 2b 2'}",[],[],2.0,8,4.0,16,4.63,2.6,19.24386605471052,4.81096651367763 -pymatgen.analysis.thermochemistry,ThermoData,fH,P2O5,P2O5,hex,-15.598225709940916,298,,"O. 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Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",7.5,True,P,2.0,5.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.588563, -5.376119, 0.0], [5.588563, 5.376119, 0.0], [0.416812, 0.0, 7.743446]], ""a"": 7.754656143706825, ""b"": 7.754656143706825, ""c"": 7.7546559045685575, ""alpha"": 87.78003264203866, ""beta"": 87.78003264203866, ""gamma"": 87.78003196522218, ""volume"": 465.300258795792}, ""sites"": [{""species"": [{""element"": ""P"", ""occu"": 1}], ""abc"": [0.874645, 0.874645, 0.874645], ""xyz"": [10.14057990201, -1.4708474804336902e-16, 6.772766326669999], ""label"": ""P"", ""properties"": {}}, {""species"": [{""element"": ""P"", ""occu"": 1}], ""abc"": [0.374645, 0.374645, 0.374645], ""xyz"": [4.34361090201, -1.4708474804336902e-16, 2.90104332667], ""label"": ""P"", ""properties"": {}}, {""species"": [{""element"": ""P"", ""occu"": 1}], ""abc"": [0.684502, 0.556587, 0.380947], 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Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.0,True,K,2.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.413281, -3.531743, 0.0], [3.413281, 3.531743, 0.0], [0.0, 0.0, 6.56506]], ""a"": 4.911587910544817, ""b"": 4.911587910544817, ""c"": 6.56506, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 91.95441066791871, ""volume"": 158.28138127017425}, ""sites"": [{""species"": [{""element"": ""K"", ""occu"": 1}], ""abc"": [0.908996, 0.591004, 0.75], ""xyz"": [5.1199215, -1.123066020056, 4.923795], ""label"": ""K"", ""properties"": {}}, {""species"": [{""element"": ""K"", ""occu"": 1}], ""abc"": [0.591004, 0.908996, 0.25], ""xyz"": [5.1199215, 1.1230660200560003, 1.641265], ""label"": ""K"", ""properties"": {}}, {""species"": [{""element"": ""K"", ""occu"": 1}], ""abc"": [0.091004, 0.408996, 0.25], ""xyz"": [1.7066405, 1.123066020056, 1.641265], ""label"": ""K"", ""properties"": {}}, {""species"": [{""element"": ""K"", ""occu"": 1}], ""abc"": [0.408996, 0.091004, 0.75], ""xyz"": [1.7066405, -1.123066020056, 4.923795], ""label"": ""K"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.58688, 0.41312, 0.430901], ""xyz"": [3.413281, -0.61367566368, 2.82889091906], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.91312, 0.08688, 0.930901], ""xyz"": [3.413281, -2.9180673363200005, 6.1114209190599995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.41312, 0.58688, 0.569099], ""xyz"": [3.413281, 0.6136756636799999, 3.73616908094], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.08688, 0.91312, 0.069099], ""xyz"": [3.413281, 2.91806733632, 0.45363908093999994], ""label"": ""O"", ""properties"": {}}]}",rhomb,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Cmce', 'number': 64, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-C 2bc 2'}","[25527, 180559, 36641]","['Dipotassium peroxide', 'Potassium peroxide']",2.0,4,14.0,28,0.934,2.6,12.198313439482229,0.8713081028201592 -pymatgen.analysis.thermochemistry,ThermoData,fH,KO2,KO2,tetrag,-2.948634694005442,298,,"O. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.9,True,K,2.0,1.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 3.243877, 3.243877], [3.243877, 0.0, 3.243877], [3.243877, 3.243877, 0.0]], ""a"": 4.587534848070148, ""b"": 4.587534848070148, ""c"": 4.587534848070148, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 68.26893549289912}, ""sites"": [{""species"": [{""element"": ""K"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.25], ""xyz"": [1.6219385, 1.6219385, 1.6219385], ""label"": ""K"", ""properties"": {}}, {""species"": [{""element"": ""K"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [4.8658155, 4.8658155, 4.8658155], ""label"": ""K"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[180571, 60438, 44674, 641282]","['Dipotassium oxide', 'Potassium oxide']",1.0,1,8.0,8,0.934,2.6,8.232302709535244,1.0290378386919055 -pymatgen.analysis.thermochemistry,ThermoData,fH,CaO,CaO,cubic,-6.580274752984377,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Ca,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.419633, 2.419633], [2.419633, 0.0, 2.419633], [2.419633, 2.419633, 0.0]], ""a"": 3.4218778045654994, ""b"": 3.4218778045654994, ""c"": 3.4218778045654994, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 28.332082162785422}, ""sites"": [{""species"": [{""element"": ""Ca"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ca"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.419633, 2.419633, 2.419633], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[60199, 52783, 60704, 619461, 61550, 180198, 26959, 90486, 261847, 51409, 75786, 163628, 75785, 28905]","['Calcium oxide', 'Calcium oxide (1/1)', 'Lime']",1.0,1,6.0,6,1.84,2.6,11.020274752984378,1.8367124588307295 -pymatgen.analysis.thermochemistry,ThermoData,fH,Sc2O3,Sc2O3,cubic,-19.77813562942209,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Sc,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-4.961171, 4.961171, 4.961171], [4.961171, -4.961171, 4.961171], [4.961171, 4.961171, -4.961171]], ""a"": 8.593000237037295, ""b"": 8.593000237037295, ""c"": 8.593000237037295, ""alpha"": 109.47122063449069, ""beta"": 109.47122063449069, ""gamma"": 109.47122063449069, ""volume"": 488.44152730588723}, ""sites"": [{""species"": [{""element"": ""Sc"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.5], ""xyz"": [0.0, 4.961171, 0.0], ""label"": ""Sc"", ""properties"": {}}, {""species"": [{""element"": ""Sc"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.0], ""xyz"": [0.0, 0.0, 4.961171], ""label"": ""Sc"", ""properties"": {}}, {""species"": [{""element"": ""Sc"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.5], ""xyz"": [4.961171, 0.0, 0.0], ""label"": ""Sc"", ""properties"": {}}, {""species"": [{""element"": 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",4.2,True,Ti,3.0,3.333333333333333,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.92121, 4.938226, 0.0], [-1.92121, 4.938226, 0.0], [0.0, 0.170976, 9.346361]], ""a"": 5.2987851335165495, ""b"": 5.2987851335165495, ""c"": 9.34792472877788, ""alpha"": 89.02330657499789, ""beta"": 89.02330657499789, ""gamma"": 42.516909255270235, ""volume"": 177.34475447085757}, ""sites"": [{""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.129638, 0.129638, 0.95368], ""xyz"": [-2.7656650125607032e-18, 1.4434198760560002, 8.91343755848], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.870362, 0.870362, 0.04632], ""xyz"": [2.833437882543422e-17, 8.604008123944, 0.43292344152], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.054479, 0.054479, 0.639114], ""xyz"": [1.3176563484762483e-18, 0.647332383772, 5.973390164154], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.945521, 0.945521, 0.360886], ""xyz"": [8.186407853827409e-18, 9.400095616228, 3.372970835846], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.78127, 0.78127, 0.736175], ""xyz"": [-3.3580382208242556e-17, 7.84204391084, 6.880557309175], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.21873, 0.21873, 0.263825], ""xyz"": [-1.974390722025987e-17, 2.2053840891600003, 2.4658036908249996], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.676036, 0.676036, 0.945249], ""xyz"": [5.422539878452426e-17, 6.838451997296, 8.834638388889], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.323964, 0.323964, 0.054751], ""xyz"": [5.242318007248059e-17, 3.2089760027039995, 0.511722611111], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.241544, 0.241544, 0.755889], ""xyz"": [1.6677053160663028e-18, 2.5148365995520003, 7.064811469929], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.758456, 0.758456, 0.244111], ""xyz"": [5.191564866890969e-19, 7.532591400448001, 2.281549530071], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.589838, 0.589838, 0.658363], ""xyz"": [-8.52271733009502e-17, 5.938070967064, 6.1532982670430005], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.410162, 0.410162, 0.341637], ""xyz"": [-2.5795129161565458e-17, 4.109357032936001, 3.1930627329570003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.956593, 0.956593, 0.847406], ""xyz"": [-1.900752558015029e-17, 9.592630936292, 7.920162389566], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.043407, 0.043407, 0.152594], ""xyz"": [-6.561188232723225e-18, 0.45479706370800005, 1.426198610434], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.871077, 0.871077, 0.556969], ""xyz"": [2.389979599115577e-17, 8.698378510548, 5.205633339809], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.128923, 0.128923, 0.443031], ""xyz"": [3.855779624473143e-18, 1.3490494894520002, 4.140727660191], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'C2/m', 'number': 12, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-C 2y'}","[75194, 647543, 26492]","['Titanium oxide (5/3) - beta', 'Titanium oxide (3/5) - L']",5.0,10,18.0,36,4.85,2.6,53.03677531117322,2.946487517287401 -pymatgen.analysis.thermochemistry,ThermoData,fH,TiO,TiO,monocl,-5.6246890981959705,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",12.6,True,Ti,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.086861, 4.670526, 0.0], [-2.086861, 4.670526, 0.0], [0.0, 1.739422, 5.58112]], ""a"": 5.115545127354171, ""b"": 5.115545127354171, ""c"": 5.845895085312771, ""alpha"": 74.23685065115069, ""beta"": 74.23685065115069, ""gamma"": 48.15161485657498, ""volume"": 108.79543501153967}, ""sites"": [{""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.350469, 0.350469, 0.32552], ""xyz"": [-1.7841143392871576e-17, 3.8399658028279995, 1.8167661823999999], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.649531, 0.649531, 0.67448], ""xyz"": [2.2662897499969854e-17, 7.240508197172, 3.7643538176], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.337416, 0.337416, 0.827634], ""xyz"": [2.815820760915244e-17, 4.59142518918, 4.61912467008], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.662584, 0.662584, 0.172366], ""xyz"": [8.768584896046149e-17, 6.489048810819999, 0.96199532992], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.5], ""xyz"": [0.0, 0.869711, 2.79056], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.0], ""xyz"": [0.0, 4.670526, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.171801, 0.171801, 0.168626], ""xyz"": [1.1757161656689165e-17, 1.898113848824, 0.94112194112], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.828199, 0.828199, 0.831374], ""xyz"": [9.685426375227735e-17, 9.182360151176, 4.63999805888], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.171019, 0.171019, 0.656575], ""xyz"": [7.275870808953756e-18, 2.739558371638, 3.664423864], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.828981, 0.828981, 0.343425], ""xyz"": [5.064615747585321e-17, 8.340915628362, 1.9166961359999999], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'C2/m', 'number': 12, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-C 2y'}","[15327, 56694]","['Titanium oxide (5/5)', 'Titanium(II) oxide']",1.0,5,4.8,24,4.85,2.6,13.07468909819597,2.7238935621241605 -pymatgen.analysis.thermochemistry,ThermoData,fH,Ti2O3,Ti2O3,trigon,-15.763017596178832,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",8.4,True,Ti,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.889357, -2.556396, 0.0], [4.889357, 2.556396, 0.0], [3.552747, 0.0, 4.221251]], ""a"": 5.517333811023673, ""b"": 5.517333811023673, ""c"": 5.517333708505404, ""alpha"": 55.20556334173029, ""beta"": 55.20556334173029, ""gamma"": 55.20555731794977, ""volume"": 105.52395262697846}, ""sites"": [{""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.15446, 0.15446, 0.15446], ""xyz"": [2.05917746606, -1.0868100943639546e-17, 0.6520144294599999], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.84554, 0.84554, 0.84554], ""xyz"": [11.27228353394, 1.465153721369461e-16, 3.5692365705399993], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.65446, 0.654461, 0.65446], ""xyz"": [8.724912855417001, 2.556395999865223e-06, 2.76263992946], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.34554, 0.34554, 0.34554], ""xyz"": [4.60655303394, -4.464305028761828e-17, 1.45861107054], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.937722, 0.562278], ""xyz"": [7.804828352420001, 1.7580897699120002, 2.3735165697779994], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.562278, 0.25, 0.937722], ""xyz"": [7.3030061475800006, -0.7983062300879998, 3.958359930222], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.937722, 0.562278, 0.25], ""xyz"": [8.222222250000002, -0.9597835398240004, 1.05531275], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.062278, 0.437722], ""xyz"": [5.5266326475800005, -1.758089769912, 1.8477344302219998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.437722, 0.75, 0.062278], ""xyz"": [6.02845485242, 0.7983062300880001, 0.262891069778], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.062278, 0.437722, 0.75], ""xyz"": [5.10923875, 0.959783539824, 3.16593825], ""label"": ""O"", ""properties"": {}}]}",trigon,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'R-3c', 'number': 167, 'point_group': '-3m', 'crystal_system': 'trigonal', 'hall': '-R 3 2""c'}","[1462, 25779, 28353, 647550, 9654, 33640, 9656, 647544, 9655, 9648, 54175, 9647, 6095, 77696, 29286, 9657, 647561, 9646, 9658, 28354]","['Titanium(III) oxide', 'Titanium oxide (2/3)']",3.0,6,12.0,24,4.85,2.6,33.26301759617883,2.771918133014902 -pymatgen.analysis.thermochemistry,ThermoData,fH,TiO2,TiO2,rutile,-9.783870478527724,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Ti,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.653272, 0.0, 0.0], [0.0, 4.653272, 0.0], [0.0, 0.0, 2.969203]], ""a"": 4.653272, ""b"": 4.653272, ""c"": 2.969203, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 64.29197531534862}, ""sites"": [{""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.326636, 2.326636, 1.4846015], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.80458, 0.19542, 0.5], ""xyz"": [3.74392958576, 0.9093424142400001, 1.4846015], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.19542, 0.80458, 0.5], ""xyz"": [0.9093424142400001, 3.74392958576, 1.4846015], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.30458, 0.30458, 0.0], ""xyz"": [1.4172935857600002, 1.4172935857600002, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.69542, 0.69542, 0.0], ""xyz"": [3.2359784142400003, 3.2359784142400003, 0.0], ""label"": ""O"", ""properties"": {}}]}",rutile,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P6_3/mmc', 'number': 194, 'point_group': '6/mmm', 'crystal_system': 'hexagonal', 'hall': '-P 6c 2c'}",[],[],2.0,4,6.0,12,4.85,2.6,19.833870478527725,3.305645079754621 -pymatgen.analysis.thermochemistry,ThermoData,fH,TiO2,TiO2,anatas,-9.756923377633472,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.9,True,Ti,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-1.901355, 1.901355, 4.873876], [1.901355, -1.901355, 4.873876], [1.901355, 1.901355, -4.873876]], ""a"": 5.5664143697200625, ""b"": 5.5664143697200625, ""c"": 5.5664143697200625, ""alpha"": 140.05412509664004, ""beta"": 140.05412509664004, ""gamma"": 57.77112660629927, ""volume"": 70.47918758432873}, ""sites"": [{""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.75, 0.25, 0.5], ""xyz"": [-1.1102230246251565e-16, 1.9013550000000001, 2.436938], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""Ti"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ti"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.956163, 0.456163, 0.5], ""xyz"": [0.0, 1.901355, 4.446563795575999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.793837, 0.793837, 0.0], ""xyz"": [-4.1883212666959936e-17, 4.1883212666959936e-17, 7.738126204424001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.543837, 0.043837, 0.5], ""xyz"": [-1.1102230246251565e-16, 1.9013550000000001, 0.4273122044240001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.206163, 0.206163, 0.0], ""xyz"": [-1.6365887320901608e-17, 1.6365887320901608e-17, 2.009625795576], ""label"": ""O"", ""properties"": {}}]}",anatas,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P6_3/mmc', 'number': 194, 'point_group': '6/mmm', 'crystal_system': 'hexagonal', 'hall': '-P 6c 2c'}",[],[],2.0,4,6.0,12,4.85,2.6,19.80692337763347,3.301153896272245 -pymatgen.analysis.thermochemistry,ThermoData,fH,VO2,VO2,monocl,-7.39801562242912,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.0,True,V,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.504956, 0.0, 0.0], [0.0, 5.433808, 0.0], [0.0, 2.037805, 5.040111]], ""a"": 4.504956, ""b"": 5.433808, ""c"": 5.436484903901233, ""alpha"": 67.985655383733, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 123.37720957665863}, ""sites"": [{""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.504216, 0.745184, 0.750833], ""xyz"": [2.271470894496, 5.579238022237, 3.7842816624629996], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.004216, 0.754816, 0.249167], ""xyz"": [0.018992894496, 4.609278977763, 1.255829337537], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.495784, 0.254816, 0.249167], ""xyz"": [2.233485105504, 1.892374977763, 1.255829337537], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.995784, 0.245184, 0.750833], ""xyz"": [4.485963105504, 2.862334022237, 3.7842816624629996], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.298315, 0.40094, 0.899845], ""xyz"": [1.34389594914, 4.012339619745, 4.535318682794999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.798315, 0.09906, 0.100155], ""xyz"": [3.5963739491399997, 0.7423693802549999, 0.504792317205], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.701685, 0.59906, 0.100155], ""xyz"": [3.16106005086, 3.459273380255, 0.504792317205], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.201685, 0.90094, 0.899845], ""xyz"": [0.90858205086, 6.729243619745, 4.535318682794999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.798629, 0.60095, 0.599194], ""xyz"": [3.597788505324, 4.48648744677, 3.020004270534], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.298629, 0.89905, 0.400806], ""xyz"": [1.345310505324, 5.70202955323, 2.020106729466], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.201371, 0.39905, 0.400806], ""xyz"": [0.907167494676, 2.98512555323, 2.020106729466], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.701371, 0.10095, 0.599194], ""xyz"": [3.159645494676, 1.76958344677, 3.020004270534], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P2_1/c', 'number': 14, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-P 2ybc'}","[34033, 15889, 74705, 647604, 602360, 647610]","['Vanadium dioxide', 'Vanadium(IV) oxide']",2.0,8,6.0,24,5.31,2.6,17.90801562242912,2.984669270404853 -pymatgen.analysis.thermochemistry,ThermoData,fH,V2O5,V2O5,orth,-16.06669069471788,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,V,2.0,5.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.618658, 0.0, 0.0], [0.0, 4.797293, 0.0], [0.0, 0.0, 11.551508]], ""a"": 3.618658, ""b"": 4.797293, ""c"": 11.551508, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 200.53143762391144}, ""sites"": [{""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.0, 0.611733, 0.649496], ""xyz"": [0.0, 2.9346624387689997, 7.5026582399679995], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.5, 0.388267, 0.850504], ""xyz"": [1.809329, 1.862630561231, 9.824603760032], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.5, 0.388267, 0.149496], ""xyz"": [1.809329, 1.862630561231, 1.726904239968], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.0, 0.611733, 0.350504], ""xyz"": [0.0, 2.9346624387689997, 4.048849760032], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.511717, 0.681836], ""xyz"": [1.809329, 2.4548563820809997, 7.876234008688], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.488283, 0.818164], ""xyz"": [0.0, 2.342436617919, 9.451027991312], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.488283, 0.181836], ""xyz"": [0.0, 2.342436617919, 2.1004800086879998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.511717, 0.318164], ""xyz"": [1.809329, 2.4548563820809997, 3.6752739913120003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.947133, 0.354976], ""xyz"": [0.0, 4.543674510969, 4.100508103808], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.052867, 0.145024], ""xyz"": [1.809329, 0.253618489031, 1.6752458961919998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.052867, 0.854976], ""xyz"": [1.809329, 0.253618489031, 9.876262103808], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.49873, 0.0], ""xyz"": [1.809329, 2.39255393789, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.50127, 0.5], ""xyz"": [0.0, 2.40473906211, 5.775754], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.947133, 0.645024], ""xyz"": [0.0, 4.543674510969, 7.450999896192001], ""label"": ""O"", ""properties"": {}}]}",orth,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pmmn', 'number': 59, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': 'P 2 2ab -1ab'}","[82152, 94904, 60767, 653926, 15798, 647638, 251181, 647623, 157988, 29140, 15984, 40488, 24042, 99808]","['Vanadium pentaoxide', 'Vanadium oxide', 'Deuterium vanadium oxide (0.04/2/5)', 'Vanadium oxide (2/5)', 'Vanadium(V) oxide', 'Shcherbinaite', 'Divanadium pentaoxide']",5.0,10,10.0,20,5.31,2.6,39.68669069471788,3.968669069471788 -pymatgen.analysis.thermochemistry,ThermoData,fH,V2O3,V2O3,hex,-12.631971757658464,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,V,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-1.697553, -4.244355, 2.318704], [4.57124, 0.0, -2.318704], [4.519441, -0.035071, 3.244545]], ""a"": 5.125682763637445, ""b"": 5.12568272303466, ""c"": 5.56360037965947, ""alpha"": 62.57130649710555, ""beta"": 89.9999947440078, ""gamma"": 119.99999653161966, ""volume"": 107.19450337963791}, ""sites"": [{""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.851023, 0.702045, 0.446932], ""xyz"": [3.784442344093, -3.6277180773369997, 1.7955268704519998], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.351023, 0.702045, 0.946932], ""xyz"": [6.8929393440930005, -1.5230760773369996, 2.258447370452], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.648977, 0.297954, 0.053069], ""xyz"": [0.500188604108, -2.756349957734, 0.9861031927970001], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.148977, 0.297954, 0.553069], ""xyz"": [3.608685604108, -0.6517079577339999, 1.4490236927970002], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.196531, 0.75], ""xyz"": [3.01480636844, -3.2095694999999997, 3.716739534176], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.946531, 0.196531, 0.25], ""xyz"": [0.42146407979699996, -4.026181332505, 2.55016425], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.553469, 0.5, 0.25], ""xyz"": [2.4759372886430002, -2.357886667495, 0.9351150341760001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.053469, 0.80347, 0.75], ""xyz"": [6.971668491443, -0.25324466749499996, 0.6943784312960001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.80347, 0.25], ""xyz"": [4.3783262028, -1.0698565, -0.4721968528799999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.446531, 0.5, 0.75], ""xyz"": [4.917190711357, -1.9215393325049999, 2.309429965824], ""label"": ""O"", ""properties"": {}}]}",trigon,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'R-3c', 'number': 167, 'point_group': '-3m', 'crystal_system': 'trigonal', 'hall': '-R 3 2""c'}","[1871, 647605, 95760, 647629, 1873, 64786, 64796, 25780, 201106, 1869, 647636, 201107, 1872, 95761, 1473, 94768, 201109, 201108, 1874, 1870, 647614]","['Divanadium(III) oxide', 'Karelianite', 'High pressure experimental phase', 'Vanadium(III) oxide', 'Vanadium oxide (2/3)']",3.0,6,12.0,24,5.31,2.6,31.051971757658464,2.5876643131382053 -pymatgen.analysis.thermochemistry,ThermoData,fH,VO,VO,cubic,-4.475291602360457,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.1,True,V,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-3.59216, -2.550679, -0.018718], [1.785755, -2.5588, -3.110224], [-0.88187, -2.541328, 4.659082]], ""a"": 4.405669891193052, ""b"": 4.405663592491034, ""c"": 5.3798780453843, ""alpha"": 113.79481861453904, ""beta"": 66.20553698054337, ""gamma"": 89.49765097543019, ""volume"": 85.57003920875576}, ""sites"": [{""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.49897, 0.49897, 0.0], ""xyz"": [-0.90134190285, -2.5494767366300004, -1.5612481897400001], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.75103, 0.751029, 0.5], ""xyz"": [-1.797601132905, -5.10803345457, -0.020385200035999862], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.998967, 0.998968, 0.0], ""xyz"": [-1.8045371978800002, -5.104203466993, -3.125712913138], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""V"", ""occu"": 1}], ""abc"": [0.251033, 0.251033, 0.5], ""xyz"": [-0.894402266365, -2.553311841807, 1.5440733029139997], ""label"": ""V"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.751333, 0.251327, 0.499993], ""xyz"": [-2.6910287293049997, -3.8301510434110004, 1.5337616680839998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.998673, 0.498667, 0.999993], ""xyz"": [-3.578759942005, -6.364593579271, 3.0893901538039996], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.251327, 0.751333, 0.500007], ""xyz"": [-0.002051307995000005, -3.8342471707290002, -0.011944653804000185], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.498667, 0.998672, 7e-06], ""xyz"": [-0.007914306450000085, -3.827359147789, -3.11539505786], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': '4/mmm', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[61631, 647611, 647635, 647633, 647603, 647627, 28681, 77705, 647609, 60486]","['Vanadium oxide (1/1.15)', 'Vanadium oxide (1/1)', 'Vanadium(II) oxide', 'Vanadium oxide']",1.0,4,6.0,24,5.31,2.6,12.385291602360455,2.0642152670600757 -pymatgen.analysis.thermochemistry,ThermoData,fH,Cr2O3,Cr2O3,rhomb,-11.76033668642522,298,,"O. Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.3,True,Mn,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.865569, -0.000728, 0.587157], [1.430411, 7.014927, 0.296261], [0.022098, 0.002584, 7.16407]], ""a"": 2.9251050521979547, ""b"": 7.1654062707128485, ""c"": 7.164104547224308, ""alpha"": 87.57482286635624, ""beta"": 78.24361041871992, ""gamma"": 78.25127452159832, ""volume"": 143.92681011884497}, ""sites"": [{""species"": [{""element"": ""Mn"", ""occu"": 1}], ""abc"": [0.65172, 0.183104, 0.516697], ""xyz"": [2.1408805747299997, 1.2853218862959999, 4.138562010974], ""label"": ""Mn"", ""properties"": {}}, {""species"": [{""element"": ""Mn"", ""occu"": 1}], ""abc"": [0.16706, 0.48647, 0.183322], ""xyz"": [1.178625045866, 3.412903622058, 1.55554417763], ""label"": ""Mn"", ""properties"": {}}, {""species"": [{""element"": ""Mn"", ""occu"": 1}], ""abc"": [0.834099, 0.516327, 0.819773], ""xyz"": [3.1468434014819997, 3.623507282489, 6.515625775999999], ""label"": ""Mn"", ""properties"": {}}, {""species"": [{""element"": ""Mn"", ""occu"": 1}], ""abc"": [0.34942, 0.819682, 0.486093], ""xyz"": [2.184510952396, 5.751011079766, 3.930408486452], ""label"": ""Mn"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.836051, 0.709259, 0.623567], ""xyz"": [3.424073287034, 4.9764027610929995, 5.168296615296], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.457531, 0.378522, 0.710109], ""xyz"": [1.8682206713629999, 2.656806036982, 5.4680544192389995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.543632, 0.623959, 0.293333], ""xyz"": [2.4568148963909997, 4.377389044369, 2.605510196833], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.164293, 0.29433, 0.380077], ""xyz"": [0.9002047388929999, 2.065565977574, 2.906562518521], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.156647, 0.049469, 0.64082], ""xyz"": [0.533804629262, 0.348563263627, 4.697511455388], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.795471, 0.361934, 0.050233], ""xyz"": [2.798301461707, 2.538491288002, 0.934166023031], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.844601, 0.953264, 0.361624], ""xyz"": [3.7918129216249996, 6.687396938616001, 3.369027984941], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.205655, 0.640841, 0.953012], ""xyz"": [1.527044267522, 4.497765699775, 7.138052647176], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'I4/m', 'number': 87, 'point_group': '4/m', 'crystal_system': 'tetragonal', 'hall': '-I 4'}",[20227],[],2.0,8,6.0,24,2.92,2.6,13.518748021467257,2.2531246702445427 -pymatgen.analysis.thermochemistry,ThermoData,fH,MnO,MnO,cubic,-3.989207359306484,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.3,True,Mn,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.768974, 5e-05, 1.598707], [0.923025, 2.610708, 1.59873], [-0.878246, -2.578988, 4.71854]], ""a"": 3.1973553269890105, ""b"": 3.1974535219122417, ""c"": 5.448588337565979, ""alpha"": 89.99985583138601, ""beta"": 72.93751790695626, ""gamma"": 59.998925238391344, ""volume"": 45.386638186518894}, ""sites"": [{""species"": [{""element"": ""Mn"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Mn"", ""properties"": {}}, {""species"": [{""element"": ""Mn"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.5], ""xyz"": [0.022389500000000007, 0.015859999999999985, 3.158635], ""label"": ""Mn"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.499999, 0.750001, 0.250001], ""xyz"": [1.8571915258050005, 1.3133090316700002, 3.178040718563], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.500001, 0.249999, 0.749999], ""xyz"": [0.9565614741950001, -1.2815390316699997, 4.737936281436999], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': '-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[29327, 61319, 53928, 643192, 29326, 60691, 28898, 657304, 18006, 643195, 76086, 162039, 9864, 43459]","['Manganese oxide', 'Manganosite']",1.0,2,6.0,12,2.92,2.6,9.509207359306483,1.5848678932177471 -pymatgen.analysis.thermochemistry,ThermoData,fH,Mn3O4,Mn3O4,tetrag,-14.379387607954836,298,,"O. Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",4.2,True,Fe,3.0,2.6666666666666665,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.988813, 5.111457, 0.0], [-2.988813, 5.111457, 0.0], [0.0, 1.44928, 4.890542]], ""a"": 5.921148183572, ""b"": 5.921148183572, ""c"": 5.100765978964728, ""alpha"": 75.80183402143273, ""beta"": 75.80183402143273, ""gamma"": 60.632059894872434, ""volume"": 149.42747016970847}, ""sites"": [{""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.607132, 0.107713, 0.318235], ""xyz"": [1.492669999647, 4.115111099965, 1.55634163337], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.60611, 0.60611, 0.329261], ""xyz"": [-6.234223686618634e-17, 6.67340178662, 1.6102647494620002], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.108879, 0.108879, 0.318364], ""xyz"": [-2.2758423813939998e-17, 1.5744592313259997, 1.556972513288], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.107713, 0.607132, 0.318235], ""xyz"": [-1.4926699996469999, 4.115111099965, 1.55634163337], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.360016, 0.360016, 0.814681], ""xyz"": [-3.498557888548248e-17, 4.861113486304, 3.984231647102], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.853712, 0.853712, 0.824457], ""xyz"": [9.677981806532898e-17, 9.922293397728, 4.0320415856939995], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.963561, 0.963561, 0.107814], ""xyz"": [-1.0345593623384275e-16, 10.006653910673998, 0.5272688951879999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.987586, 0.490379, 0.082309], ""xyz"": [1.486058745291, 7.673843332525, 0.402535621478], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.20811, 0.744263, 0.563909], ""xyz"": [-1.602461056389, 5.685275672981, 2.757820648678], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.462348, 0.462348, 0.120039], ""xyz"": [-1.06213948072309e-17, 4.900513963991999, 0.587055771138], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.752435, 0.752435, 0.537314], ""xyz"": [-1.2739778370018941e-17, 8.470796729509999, 2.627756684188], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.490379, 0.987586, 0.082309], ""xyz"": [-1.4860587452909997, 7.673843332525, 0.402535621478], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.744263, 0.20811, 0.563909], ""xyz"": [1.602461056389, 5.685275672981, 2.757820648678], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.248889, 0.248889, 0.523388], ""xyz"": [-8.389115020435157e-19, 3.302906603186, 2.559650996296], ""label"": ""O"", ""properties"": {}}]}",magnet,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P2/m', 'number': 10, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-P 2y'}",[],[],4.0,8,18.0,36,4.28,2.6,34.73190210444019,1.9295501169133438 -pymatgen.analysis.thermochemistry,ThermoData,fH,Fe2O3,Fe2O3,hemat,-8.533939567817509,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Fe,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.172711, 0.0, 0.0], [0.0, 5.324735, 0.0], [0.0, 0.0, 7.524441]], ""a"": 5.172711, ""b"": 5.324735, ""c"": 7.524441, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 207.24805096879575}, ""sites"": [{""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.248345, 0.531372, 0.11203], ""xyz"": [1.284616913295, 2.82941508642, 0.84296312523], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.251655, 0.031372, 0.38797], ""xyz"": [1.301738586705, 0.16704758642, 2.91925737477], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.251655, 0.468628, 0.61203], ""xyz"": [1.301738586705, 2.49531991358, 4.60518362523], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.248345, 0.968628, 0.88797], ""xyz"": [1.284616913295, 5.157687413580001, 6.6814778747700005], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.751655, 0.468628, 0.88797], ""xyz"": [3.8880940867049993, 2.49531991358, 6.6814778747700005], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.748345, 0.968628, 0.61203], ""xyz"": [3.870972413295, 5.157687413580001, 4.60518362523], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.748345, 0.531372, 0.38797], ""xyz"": [3.870972413295, 2.82941508642, 2.91925737477], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""Fe"", ""occu"": 1}], ""abc"": [0.751655, 0.031372, 0.11203], ""xyz"": [3.8880940867049993, 0.16704758642, 0.84296312523], ""label"": ""Fe"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.392721, 0.603065, 0.846687], ""xyz"": [2.031432236631, 3.2111613127750003, 6.370846376967], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.107279, 0.103065, 0.653313], ""xyz"": [0.554923263369, 0.5487938127750001, 4.915815123033], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.107279, 0.396935, 0.346687], ""xyz"": [0.554923263369, 2.113573687225, 2.6086258769670003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.392721, 0.896935, 0.153313], ""xyz"": [2.031432236631, 4.775941187225, 1.153594623033], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.607279, 0.396935, 0.153313], ""xyz"": [3.141278763369, 2.113573687225, 1.153594623033], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.892721, 0.896935, 0.346687], ""xyz"": [4.617787736631, 4.775941187225, 2.6086258769670003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.892721, 0.603065, 0.653313], ""xyz"": [4.617787736631, 3.2111613127750003, 4.915815123033], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.607279, 0.103065, 0.846687], ""xyz"": [3.141278763369, 0.5487938127750001, 6.370846376967], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.95191, 0.75, 0.0], ""xyz"": [4.92395532801, 3.9935512500000003, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.54809, 0.25, 0.5], ""xyz"": [2.8351111719899995, 1.33118375, 3.7622205], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.04809, 0.25, 0.0], ""xyz"": [0.24875567198999998, 1.33118375, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.45191, 0.75, 0.5], ""xyz"": [2.3375998280099997, 3.9935512500000003, 3.7622205], ""label"": ""O"", ""properties"": {}}]}",hemat,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Cmcm', 'number': 63, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-C 2c 2'}",[],[],3.0,12,12.0,48,4.28,2.6,24.893939567817508,2.0744949639847925 -pymatgen.analysis.thermochemistry,ThermoData,fH,Co3O4,Co3O4,cubic,-9.431485312987531,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",4.6,True,Co,3.0,2.6666666666666665,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.710575, 4.84805, 2.972092], [0.000421, 0.000299, 5.944887], [5.140986, -0.003466, 2.972084]], ""a"": 5.938264602523956, ""b"": 5.944887022426162, ""c"": 5.938268465504739, ""alpha"": 59.96307505410146, ""beta"": 60.03931461944275, ""gamma"": 59.962952340874715, ""volume"": 148.19504749097518}, ""sites"": [{""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.000865, 0.999134, 0.000869], ""xyz"": [0.006367799623, 0.004489292361999999, 5.944892328433999], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.624726, 0.623301, 0.128671], ""xyz"": [1.7303988967769999, 3.028443277613, 5.944618179143], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.128667, 0.623308, 0.624717], ""xyz"": [3.432018317155, 0.62180514932, 5.944617187787999], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.250766, 0.249233, 0.250766], ""xyz"": [1.718243472819, 1.2149314720109998, 2.972259260487], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.62677, 0.121335, 0.626776], ""xyz"": [4.294434815921, 3.036476172049, 4.446971888169], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.626771, 0.625119, 0.626775], ""xyz"": [4.294643478574, 3.036631654981, 7.441910840584999], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.384261, 0.846276, 0.384304], ""xyz"": [2.633365026015, 1.86183757991, 7.31525800436], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.403594, 0.865926, 0.864558], ""xyz"": [5.135422935584, 1.953906245546, 8.916889717882], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.382156, 0.386193, 0.845456], ""xyz"": [5.000346546568999, 1.8498965170109998, 5.944442785847], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.845442, 0.38623, 0.382094], ""xyz"": [3.410694456664, 4.097536233066, 5.944440574570001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.384255, 0.385171, 0.384299], ""xyz"": [2.63313493243, 1.861670638545, 4.574008191252999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.86451, 0.865959, 0.403581], ""xyz"": [3.553978032855, 4.190047815494999, 8.916908289357], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.863607, 0.404616, 0.863564], ""xyz"": [5.917005321465, 4.183937783709999, 7.538700601612], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.863612, 0.868202, 0.86357], ""xyz"": [5.917239889962, 4.184100615377999, 10.294699679358], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fd-3m', 'number': 227, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': 'F 4d 2 3 -1d'}","[27497, 69366, 69375, 624571, 624573, 69378, 63165, 69377, 69369, 69365, 69368, 69376, 69374, 290720, 69370, 69373, 63164, 24210, 69367, 150805, 28158, 69372, 69371, 36256, 27498, 9362, 56123]","['Cobalt dicobaltate(III)', 'Cobalt oxide (3/4)', 'Cobalt dicobalt(III) oxide', 'Tricobalt tetraoxide', 'Cobalt(II) dicobalt(III) tetraoxide']",4.0,8,16.0,32,4.39,2.6,33.001485312987526,2.0625928320617204 -pymatgen.analysis.thermochemistry,ThermoData,fH,CoO,CoO,cubic,-2.4635868779089405,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.6,True,Co,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-1.751293, 2.465328, -0.013723], [2.620097, 0.003635, -1.485324], [-3.555239, -2.486024, -3.072763]], ""a"": 3.024079635221599, ""b"": 3.0118281636922783, ""c"": 5.316193387177144, ""alpha"": 107.29495122854892, ""beta"": 89.50258332871152, ""gamma"": 120.03784374291284, ""volume"": 39.442322520670935}, ""sites"": [{""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.5], ""xyz"": [-2.653266, -0.010348000000000024, -1.5432430000000001], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""Co"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Co"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.247062, 0.498565, 0.74966], ""xyz"": [-1.7916097591009998, -1.252771601729, -3.047448502466], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.752938, 0.501435, 0.25034], ""xyz"": [-0.8948252408990002, 1.235710601729, -1.524361497534], ""label"": ""O"", ""properties"": {}}]}",cobalt(ii) oxide,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P1', 'number': 1, 'point_group': '1', 'crystal_system': 'triclinic', 'hall': 'P 1'}",[],['Amorphous'],1.0,2,6.0,12,4.39,2.6,9.45358687790894,1.5755978129848234 -pymatgen.analysis.thermochemistry,ThermoData,fH,NiO,NiO,cubic,-2.484315417058364,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.3,True,Ni,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.109361, -5.2e-05, -2.109347], [5.4e-05, -2.109368, 2.109347], [-2.105111, -2.105116, -4.214497]], ""a"": 2.983077035115587, ""b"": 2.983081984919121, ""c"": 5.159940954970899, ""alpha"": 106.80216282683215, ""beta"": 73.19772652859302, ""gamma"": 119.99806322678447, ""volume"": 37.485438869993075}, ""sites"": [{""species"": [{""element"": ""Ni"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ni"", ""properties"": {}}, {""species"": [{""element"": ""Ni"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [0.0021519999999999317, -2.1072680000000004, -2.1072485], ""label"": ""Ni"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.250001, 0.749999, 0.249993], ""xyz"": [0.0011198450839999333, -2.108301154872, 0.0010745327850002287], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.749999, 0.250001, 0.750007], ""xyz"": [0.0031841549159998777, -2.106234845128, -4.215571532785], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': '-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[646099, 28910, 9866, 53931, 92128, 24018, 92132, 92131, 166115, 92129, 24014, 76640, 246910, 53930, 166118, 92127, 61324, 92130, 76669, 61318, 166122, 43740, 646098, 76959, 646096, 182948, 76670, 61544, 28834, 184626, 184918, 92133]","['Bunsenite', 'Nickel oxide', 'Nickel(II) oxide']",1.0,2,6.0,12,4.44,2.6,9.524315417058364,1.5873859028430608 -pymatgen.analysis.thermochemistry,ThermoData,fH,CuO,CuO,monocl,-1.6779752441458036,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,Cu,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.030431, 2.124735, 0.0], [-2.030431, 2.124735, 0.0], [0.0, 0.225338, 5.155799]], ""a"": 2.9389026635780233, ""b"": 2.9389026635780233, ""c"": 5.160720932451686, ""alpha"": 88.1910006148403, ""beta"": 88.1910006148403, ""gamma"": 87.399721810397, ""volume"": 44.485551705434986}, ""sites"": [{""species"": [{""element"": ""Cu"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.5], ""xyz"": [-1.0152155, 1.1750364999999998, 2.5778995], ""label"": ""Cu"", ""properties"": {}}, {""species"": [{""element"": ""Cu"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.0], ""xyz"": [1.0152155, 1.0623675, 0.0], ""label"": ""Cu"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.486128, 0.513872, 0.75], ""xyz"": [-0.05633227766400002, 2.2937385, 3.86684925], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.513872, 0.486128, 0.25], ""xyz"": [0.05633227766400002, 2.1810695, 1.28894975], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'C2/c', 'number': 15, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-C 2yc'}","[291393, 291390, 291387, 67850, 16025, 653723, 31059, 43180, 69094, 628618, 92368, 43179, 628614, 43181, 87125, 87123, 26715, 92366, 628615, 92367, 92365, 160630, 87122, 628616, 87124, 628612, 92364]","['Copper oxide', 'High pressure experimental phase', 'Tenorite', 'Copper oxide (1/1)']",1.0,2,4.0,8,3.49,2.6,7.767975244145804,1.941993811036451 -pymatgen.analysis.thermochemistry,ThermoData,fH,Cu2O,Cu2O,cubic,-1.795091490340044,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.1,True,Cu,2.0,1.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.287813, 0.0, 0.0], [0.0, 4.287813, 0.0], [0.0, 0.0, 4.287813]], ""a"": 4.287813, ""b"": 4.287813, ""c"": 4.287813, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 78.83290124625067}, ""sites"": [{""species"": [{""element"": ""Cu"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.75], ""xyz"": [1.07195325, 1.07195325, 3.21585975], ""label"": ""Cu"", ""properties"": {}}, {""species"": [{""element"": ""Cu"", ""occu"": 1}], ""abc"": [0.75, 0.25, 0.25], ""xyz"": [3.21585975, 1.07195325, 1.07195325], ""label"": ""Cu"", ""properties"": {}}, {""species"": [{""element"": ""Cu"", ""occu"": 1}], ""abc"": [0.25, 0.75, 0.25], ""xyz"": [1.07195325, 3.21585975, 1.07195325], ""label"": ""Cu"", ""properties"": {}}, {""species"": [{""element"": ""Cu"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [3.21585975, 3.21585975, 3.21585975], ""label"": ""Cu"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.1439065, 2.1439065, 2.1439065], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pn-3m', 'number': 224, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': 'P 4n 2 3 -1n'}","[167446, 173982, 31057, 52043, 38233, 246903, 173983, 628621, 172174, 190598, 63281, 190597, 53322, 261853, 628619, 180846, 26963]","['High pressure experimental phase', 'Dicopper oxide', 'Cuprite']",1.0,2,4.0,8,3.49,2.6,11.375091490340044,2.843772872585011 -pymatgen.analysis.thermochemistry,ThermoData,fH,ZnO,ZnO,hex,-3.6326764859364062,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.6,True,Zn,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.644551, -2.848447, 0.0], [1.644551, 2.848447, 0.0], [0.0, 0.0, 5.306821]], ""a"": 3.28910296333362, ""b"": 3.28910296333362, ""c"": 5.306821, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 120.00001937720918, ""volume"": 49.71871824836267}, ""sites"": [{""species"": [{""element"": ""Zn"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.500548], ""xyz"": [1.644551, -0.949484232298, 2.656318637908], ""label"": ""Zn"", ""properties"": {}}, {""species"": [{""element"": ""Zn"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.000548], ""xyz"": [1.644551, 0.9494842322980002, 0.002908137908], ""label"": ""Zn"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.879762], ""xyz"": [1.644551, -0.949484232298, 4.668739456602], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.379762], ""xyz"": [1.644551, 0.9494842322980002, 2.015328956602], ""label"": ""O"", ""properties"": {}}]}",hex,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P6_3mc', 'number': 186, 'point_group': '6mm', 'crystal_system': 'hexagonal', 'hall': 'P 6c -2c'}","[193696, 195802, 31060, 166353, 166356, 154488, 165014, 165011, 57478, 181473, 94004, 94002, 185828, 34477, 656331, 65119, 164209, 182355, 184793, 154487, 162843, 155780, 647681, 165009, 189104, 184674, 182356, 161836, 65120, 165010, 164690, 185829, 65121, 169463, 165013, 165012, 67848, 67454, 67849, 647667, 236619, 165002, 166354, 166355, 26170, 184079, 154489, 157724, 166243, 154486, 82029, 181731, 163380, 191642, 82028, 154490, 57450, 76641, 157132, 29272, 236754, 185827, 41488, 52362, 167690, 31052, 65122, 180052, 157133]","['Zinc oxide (1/1)', 'zinc oxide - epitaxial layer', 'Zincite', 'High pressure experimental phase', 'Wurtzite 2H', 'Zinc oxide - wurtzite-type', 'Zinc sulfide', 'Zinc oxide']",1.0,2,4.0,8,1.35,2.6,7.582676485936407,1.8956691214841017 -pymatgen.analysis.thermochemistry,ThermoData,fH,Ga2O3,Ga2O3,monocl,-11.287725993818372,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",4.6,True,Ga,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.541484, 6.226223, 0.0], [-1.541484, 6.226223, 0.0], [0.0, 1.390063, 5.70937]], ""a"": 6.4142049989055545, ""b"": 6.4142049989055545, ""c"": 5.876153583839431, ""alpha"": 76.72488019568868, ""beta"": 76.72488019568868, ""gamma"": 27.81126515815204, ""volume"": 109.59276319577343}, ""sites"": [{""species"": [{""element"": ""Ga"", ""occu"": 1}], ""abc"": [0.65841, 0.65841, 0.685918], ""xyz"": [-7.040255084689307e-17, 9.152284203694, 3.91615965166], ""label"": ""Ga"", ""properties"": {}}, {""species"": [{""element"": ""Ga"", ""occu"": 1}], ""abc"": [0.34159, 0.34159, 0.314082], ""xyz"": [-1.5167000597671177e-17, 4.690224796306, 1.7932103483399997], ""label"": ""Ga"", ""properties"": {}}, {""species"": [{""element"": ""Ga"", ""occu"": 1}], ""abc"": [0.089878, 0.089878, 0.205239], ""xyz"": [-1.042089299474469e-17, 1.404496081645, 1.17178538943], ""label"": ""Ga"", ""properties"": {}}, {""species"": [{""element"": ""Ga"", ""occu"": 1}], ""abc"": [0.910122, 0.910122, 0.794761], ""xyz"": [-5.145344599100099e-17, 12.438012918355, 4.53758461057], ""label"": ""Ga"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.495897, 0.495897, 0.743509], ""xyz"": [5.343862450502002e-17, 7.208654965129, 4.24496797933], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.504103, 0.504103, 0.256491], ""xyz"": [3.2130926939544227e-17, 6.633854034871, 1.4644020206700001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.173598, 0.173598, 0.435706], ""xyz"": [-1.3445026709746346e-18, 2.767378510186, 2.48760676522], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.826402, 0.826402, 0.564294], ""xyz"": [9.964042962451458e-17, 11.075130489814, 3.2217632347799996], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.836497, 0.836497, 0.108953], ""xyz"": [7.325397351110041e-17, 10.567885255701, 0.62205298961], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.163503, 0.163503, 0.891047], ""xyz"": [7.709928738108828e-18, 3.2746237442990003, 5.08731701039], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'C2/m', 'number': 12, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-C 2y'}","[34243, 603563, 166198, 83645, 184327]","['Gallium trioxide', 'Gallium oxide']",3.0,6,10.0,20,2.81,2.6,24.70772599381837,2.4707725993818372 -pymatgen.analysis.thermochemistry,ThermoData,fH,GeO2,GeO2,tetrag,-6.011276353332712,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.5,True,Ge,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.087272, 0.0, 0.0], [0.0, 5.087272, 0.0], [0.0, 0.0, 7.29155]], ""a"": 5.087272, ""b"": 5.087272, ""c"": 7.29155, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 188.7077668918864}, ""sites"": [{""species"": [{""element"": ""Ge"", ""occu"": 1}], ""abc"": [0.681211, 0.681211, 0.5], ""xyz"": [3.4655056463919998, 3.4655056463919998, 3.645775], ""label"": ""Ge"", ""properties"": {}}, {""species"": [{""element"": ""Ge"", ""occu"": 1}], ""abc"": [0.818789, 0.181211, 0.75], ""xyz"": [4.165402353607999, 0.921869646392, 5.4686625], ""label"": ""Ge"", ""properties"": {}}, {""species"": [{""element"": ""Ge"", ""occu"": 1}], ""abc"": [0.181211, 0.818789, 0.25], ""xyz"": [0.921869646392, 4.165402353607999, 1.8228875], ""label"": ""Ge"", ""properties"": {}}, {""species"": [{""element"": ""Ge"", ""occu"": 1}], ""abc"": [0.318789, 0.318789, 0.0], ""xyz"": [1.6217663536079998, 1.6217663536079998, 0.0], ""label"": ""Ge"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.84332, 0.772049, 0.295871], ""xyz"": [4.290198223039999, 3.9276232603279997, 2.15735819005], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.15668, 0.227951, 0.795871], ""xyz"": [0.79707377696, 1.1596487396719999, 5.80313319005], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.772049, 0.84332, 0.704129], ""xyz"": [3.9276232603279997, 4.290198223039999, 5.13419180995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.272049, 0.65668, 0.045871], ""xyz"": [1.383987260328, 3.34070977696, 0.33447069005], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.227951, 0.15668, 0.204129], ""xyz"": [1.1596487396719999, 0.79707377696, 1.4884168099500001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.34332, 0.727951, 0.454129], ""xyz"": [1.74656222304, 3.7032847396719997, 3.31130430995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.65668, 0.272049, 0.954129], ""xyz"": [3.34070977696, 1.383987260328, 6.95707930995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.727951, 0.34332, 0.545871], ""xyz"": [3.7032847396719997, 1.74656222304, 3.98024569005], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_12_12', 'number': 92, 'point_group': '422', 'crystal_system': 'tetragonal', 'hall': 'P 4abw 2nw'}",[23783],['Germanium oxide'],2.0,8,4.0,16,3.85,2.6,15.061276353332712,3.765319088333178 -pymatgen.analysis.thermochemistry,ThermoData,fH,As2O5,As2O5,cryst,-9.536164435692118,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",5.0,True,As,2.0,5.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.715916, 0.0, 0.0], [0.0, 8.690933, 0.0], [0.0, 0.0, 8.815634]], ""a"": 4.715916, ""b"": 8.690933, ""c"": 8.815634, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 361.3150184987042}, ""sites"": [{""species"": [{""element"": ""As"", ""occu"": 1}], ""abc"": [0.880964, 0.032899, 0.715751], ""xyz"": [4.154552223024, 0.28592300476699994, 6.3097988511339995], ""label"": ""As"", ""properties"": {}}, {""species"": [{""element"": ""As"", ""occu"": 1}], ""abc"": [0.380964, 0.467101, 0.284249], ""xyz"": [1.7965942230240002, 4.059543495232999, 2.505835148866], ""label"": ""As"", ""properties"": {}}, {""species"": [{""element"": ""As"", ""occu"": 1}], ""abc"": [0.119036, 0.532899, 0.784249], ""xyz"": [0.561363776976, 4.631389504767, 6.913652148865999], ""label"": ""As"", 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Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",15.1,True,Sr,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-1.786652, 1.786652, 3.41029], [1.786652, -1.786652, 3.41029], [1.786652, 1.786652, -3.41029]], ""a"": 4.2443289955313315, ""b"": 4.2443289955313315, ""c"": 4.2443289955313315, ""alpha"": 130.21079013117492, ""beta"": 130.21079013117492, ""gamma"": 73.07000637194834, ""volume"": 43.54429290000671}, ""sites"": [{""species"": [{""element"": ""Sr"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Sr"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.389346, 0.389346, 0.0], ""xyz"": [-3.4814284262552067e-17, 3.4814284262552067e-17, 2.65556554068], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.610654, 0.610654, 0.0], ""xyz"": [-8.805121129284999e-17, 8.805121129284999e-17, 4.16501445932], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'I4/mmm', 'number': 139, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-I 4 2'}","[24249, 647474]",['Strontium peroxide'],2.0,2,12.0,12,1.72,2.6,13.485764775579781,1.1238137312983152 -pymatgen.analysis.thermochemistry,ThermoData,fH,SrO,SrO,cubic,-6.135647588229251,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.8,True,Sr,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.603076, 2.603076], [2.603076, 0.0, 2.603076], [2.603076, 2.603076, 0.0]], ""a"": 3.681305383087907, ""b"": 3.681305383087907, ""c"": 3.681305383087907, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 35.27691022191445}, ""sites"": [{""species"": [{""element"": ""Sr"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.603076, 2.603076, 2.603076], ""label"": ""Sr"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[181061, 181274, 180194, 28904, 248393, 109461, 163625, 105548, 249178, 52276, 187678, 26960]","['Strontium oxide (1/1)', 'Strontium oxide']",1.0,1,6.0,6,1.72,2.6,10.455647588229251,1.742607931371542 -pymatgen.analysis.thermochemistry,ThermoData,fH,Y2O3,Y2O3,cubic,-19.743933539825544,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",5.0,True,Y,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-5.351945, 5.351945, 5.351945], [5.351945, -5.351945, 5.351945], [5.351945, 5.351945, -5.351945]], ""a"": 9.269840659314214, ""b"": 9.269840659314214, ""c"": 9.269840659314214, ""alpha"": 109.47122063449069, ""beta"": 109.47122063449069, ""gamma"": 109.47122063449069, ""volume"": 613.1897920496368}, ""sites"": [{""species"": [{""element"": ""Y"", ""occu"": 1}], ""abc"": [0.717318, 0.75, 0.467318], ""xyz"": [2.6759725, 2.32614796702, 5.351945], ""label"": ""Y"", ""properties"": {}}, {""species"": [{""element"": ""Y"", ""occu"": 1}], ""abc"": [0.25, 0.032682, 0.782682], ""xyz"": [3.02579703298, 5.351945, -2.6759725], ""label"": ""Y"", ""properties"": {}}, {""species"": [{""element"": ""Y"", ""occu"": 1}], ""abc"": [0.467318, 0.717318, 0.75], ""xyz"": [5.351945, 2.6759725000000003, 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.1,True,Zr,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.26846, 0.0, 0.0], [0.0, 5.233649, 0.0], [0.0, 0.946016, 5.335254]], ""a"": 5.26846, ""b"": 5.233649, ""c"": 5.4184759404072285, ""alpha"": 79.94515444532703, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 147.11040125091517}, ""sites"": [{""species"": [{""element"": ""Zr"", ""occu"": 1}], ""abc"": [0.04418, 0.275981, 0.789744], ""xyz"": [0.2327605628, 2.191498144573, 4.213484834976], ""label"": ""Zr"", ""properties"": {}}, {""species"": [{""element"": ""Zr"", ""occu"": 1}], ""abc"": [0.45582, 0.275981, 0.289744], ""xyz"": [2.4014694372000003, 1.7184901445729999, 1.545857834976], ""label"": ""Zr"", ""properties"": {}}, {""species"": [{""element"": ""Zr"", ""occu"": 1}], ""abc"": [0.54418, 0.724019, 0.710256], ""xyz"": [2.8669905628, 4.461174855427, 3.789396165024], ""label"": ""Zr"", ""properties"": {}}, {""species"": [{""element"": ""Zr"", ""occu"": 1}], ""abc"": [0.95582, 0.724019, 0.210256], ""xyz"": [5.0356994372, 3.9881668554269996, 1.121769165024], ""label"": ""Zr"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.819822, 0.938985, 0.854613], ""xyz"": [4.319199414120001, 5.7227954780729995, 4.559577426702], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.680178, 0.938985, 0.354613], ""xyz"": [3.58349058588, 5.249787478072999, 1.891950426702], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.744326, 0.45299, 0.021936], ""xyz"": [3.9214517579600003, 2.391542467486, 0.117034131744], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.244326, 0.54701, 0.478064], ""xyz"": [1.28722175796, 3.315114532514, 2.550592868256], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.755674, 0.45299, 0.521936], ""xyz"": [3.98123824204, 2.864550467486, 2.7846611317439995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.255674, 0.54701, 0.978064], ""xyz"": [1.34700824204, 3.788122532514, 5.218219868256], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.319822, 0.061015, 0.645387], ""xyz"": [1.68496941412, 0.929877521927, 3.4433035732980004], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.180178, 0.061015, 0.145387], ""xyz"": [0.9492605858800001, 0.4568695219269999, 0.7756765732979999], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P2_1/c', 'number': 14, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-P 2ybc'}","[291451, 291120, 80042, 80047, 80043, 62993, 80048, 187209, 185125, 82545, 68782, 26488, 187208, 659226, 60901, 57158, 80050, 248446, 173959, 57451, 187207, 80045, 80049, 157403, 15983, 94886, 18190, 94887, 82544, 96537, 89426, 186674, 248445, 86692, 80044, 41010, 417639, 237008, 57157, 658755, 41572, 82543, 172161, 80046, 60900, 647691]","['Baddeleyite', 'Zirconium oxide (1/2)', 'High pressure experimental phase', 'Zircon dioxide', 'Zirconium oxide', 'Zirconium dioxide']",2.0,8,7.0,28,6.25,2.6,22.858987947842497,3.2655697068346425 -pymatgen.analysis.thermochemistry,ThermoData,fH,Nb2O5,Nb2O5,orth,-19.68693005716463,298,,"O. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,Mo,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.562449, 2.846702, 0.0], [-1.562449, 2.846702, 0.0], [0.0, 1.96371, 4.676703]], ""a"": 3.2473002870700145, ""b"": 3.2473002870700145, ""c"": 5.07224880248485, ""alpha"": 70.1604137636303, ""beta"": 70.1604137636303, ""gamma"": 57.52149592040226, ""volume"": 41.60232887911833}, ""sites"": [{""species"": [{""element"": ""Mo"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Mo"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.73539, 0.73539, 0.790221], ""xyz"": [-3.6429243053248684e-17, 5.738637247470001, 3.695628921363], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.26461, 0.26461, 0.209779], ""xyz"": [-1.9081908178009143e-17, 1.9184767525300002, 0.9810740786369999], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'C2/m', 'number': 12, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-C 2y'}",[],[],2.0,2,6.0,6,6.82,2.6,18.113154082972933,3.018859013828822 -pymatgen.analysis.thermochemistry,ThermoData,fH,RuO2,RuO2,tetrag,-3.1611022202870296,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",6.3,True,Ru,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.543267, 0.0, 0.0], [0.0, 4.543267, 0.0], [0.0, 0.0, 3.139796]], ""a"": 4.543267, ""b"": 4.543267, ""c"": 3.139796, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 64.80939278442068}, ""sites"": [{""species"": [{""element"": ""Ru"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.2716335, 2.2716335, 1.569898], ""label"": ""Ru"", ""properties"": {}}, {""species"": [{""element"": ""Ru"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ru"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.19431, 0.80569, 0.5], ""xyz"": [0.8828022107700001, 3.66046478923, 1.569898], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.80569, 0.19431, 0.5], ""xyz"": [3.66046478923, 0.8828022107700001, 1.569898], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.69431, 0.69431, 0.0], ""xyz"": [3.15443571077, 3.15443571077, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.30569, 0.30569, 0.0], ""xyz"": [1.38883128923, 1.38883128923, 0.0], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_2/mnm', 'number': 136, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-P 4n 2n'}","[236962, 108861, 84618, 647376, 172178, 15071, 236963, 84575, 23961, 647377, 56007, 51159, 647373, 84619, 290496]","['High pressure experimental phase', 'Ruthenium oxide (1/2)', 'Ruthenium(IV) oxide', 'Ruthenium oxide', 'Ruthenium dioxide']",2.0,4,6.0,12,6.74,2.6,15.101102220287029,2.516850370047838 -pymatgen.analysis.thermochemistry,ThermoData,fH,Rh2O3,Rh2O3,rhomb,-3.6855342607674353,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.0,True,Rh,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[5.26003, 0.0, 0.0], [0.0, 5.453001, 0.0], [0.0, 0.0, 7.37585]], ""a"": 5.26003, ""b"": 5.453001, ""c"": 7.37585, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 211.56112827549381}, ""sites"": [{""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.749682, 0.030092, 0.107313], ""xyz"": [3.94334981046, 0.16409170609200002, 0.7915245910500001], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.749682, 0.469908, 0.892687], ""xyz"": [3.94334981046, 2.5624087939080002, 6.58432540895], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.750318, 0.530092, 0.392687], ""xyz"": [3.9466951895400006, 2.890592206092, 2.89640040895], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.750318, 0.969908, 0.607313], ""xyz"": [3.9466951895400006, 5.2889092939080005, 4.47944959105], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.250318, 0.969908, 0.892687], ""xyz"": [1.31668018954, 5.2889092939080005, 6.58432540895], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.250318, 0.530092, 0.107313], ""xyz"": [1.31668018954, 2.890592206092, 0.7915245910500001], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.249682, 0.469908, 0.607313], ""xyz"": [1.31333481046, 2.5624087939080002, 4.47944959105], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""Rh"", ""occu"": 1}], ""abc"": [0.249682, 0.030092, 0.392687], ""xyz"": [1.31333481046, 0.16409170609200002, 2.89640040895], ""label"": ""Rh"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.05012, 0.25, 0.0], ""xyz"": [0.2636327036, 1.36325025, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.44988, 0.75, 0.5], ""xyz"": [2.3663822964000003, 4.08975075, 3.687925], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.94988, 0.75, 0.0], ""xyz"": [4.9963972964000005, 4.08975075, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.55012, 0.25, 0.5], ""xyz"": [2.8936477036000006, 1.36325025, 3.687925], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.607223, 0.112046, 0.848913], ""xyz"": [3.19401119669, 0.6109869500460001, 6.26145495105], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.607223, 0.387954, 0.151087], ""xyz"": [3.19401119669, 2.115513549954, 1.1143950489499999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.892777, 0.612046, 0.651087], ""xyz"": [4.696033803310001, 3.3374874500460003, 4.8023200489499995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.892777, 0.887954, 0.348913], ""xyz"": [4.696033803310001, 4.842014049954001, 2.57352995105], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.392777, 0.887954, 0.151087], ""xyz"": [2.06601880331, 4.842014049954001, 1.1143950489499999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.392777, 0.612046, 0.848913], ""xyz"": [2.06601880331, 3.3374874500460003, 6.26145495105], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.107223, 0.387954, 0.348913], ""xyz"": [0.56399619669, 2.115513549954, 2.57352995105], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.107223, 0.112046, 0.651087], ""xyz"": [0.56399619669, 0.6109869500460001, 4.8023200489499995], ""label"": ""O"", ""properties"": {}}]}",rhomb,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pbcn', 'number': 60, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-P 2n 2ab'}","[41534, 181830, 647368, 21045]","['Dirhodium trioxide - (Rh2O3-II)-type', 'Rhodium oxide (2/3)']",3.0,12,12.0,48,5.75,2.6,22.985534260767437,1.9154611883972865 -pymatgen.analysis.thermochemistry,ThermoData,fH,PdO,PdO,tetrag,-1.1970731358791866,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Pd,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.095951, 0.0, 0.0], [0.0, 3.095951, 0.0], [0.0, 0.0, 5.442299]], ""a"": 3.095951, ""b"": 3.095951, ""c"": 5.442299, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 52.163960227595965}, ""sites"": [{""species"": [{""element"": ""Pd"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.5], ""xyz"": [0.0, 1.5479755, 2.7211495], ""label"": ""Pd"", ""properties"": {}}, {""species"": [{""element"": ""Pd"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.0], ""xyz"": [1.5479755, 0.0, 0.0], ""label"": ""Pd"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.75], ""xyz"": [0.0, 0.0, 4.081724250000001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.25], ""xyz"": [0.0, 0.0, 1.36057475], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_2/mmc', 'number': 131, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-P 4c 2'}","[185482, 26598, 24692, 29281]","['Palladium oxide', 'Palladinite']",1.0,2,4.0,8,3.89,2.6,7.687073135879187,1.9217682839697967 -pymatgen.analysis.thermochemistry,ThermoData,fH,Ag2O,Ag2O,cubic,-0.3223287837735299,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.6,True,Ag,2.0,1.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.840837, 0.0, 0.0], [0.0, 4.840837, 0.0], [0.0, 0.0, 4.840837]], ""a"": 4.840837, ""b"": 4.840837, ""c"": 4.840837, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 113.43873585444823}, ""sites"": [{""species"": [{""element"": ""Ag"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.75], ""xyz"": [1.21020925, 1.21020925, 3.6306277499999995], ""label"": ""Ag"", ""properties"": {}}, {""species"": [{""element"": ""Ag"", ""occu"": 1}], ""abc"": [0.75, 0.25, 0.25], ""xyz"": [3.6306277499999995, 1.21020925, 1.21020925], ""label"": ""Ag"", ""properties"": {}}, {""species"": [{""element"": ""Ag"", ""occu"": 1}], ""abc"": [0.25, 0.75, 0.25], ""xyz"": [1.21020925, 3.6306277499999995, 1.21020925], ""label"": ""Ag"", ""properties"": {}}, {""species"": [{""element"": ""Ag"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [3.6306277499999995, 3.6306277499999995, 3.6306277499999995], ""label"": ""Ag"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.4204185, 2.4204185, 2.4204185], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pn-3m', 'number': 224, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': 'P 4n 2 3 -1n'}","[174090, 174091, 174089, 174088, 247821, 31058, 605623, 174087, 173984, 281041, 174092, 35540, 246904]",['Silver oxide'],1.0,2,4.0,8,2.95,2.6,8.82232878377353,2.2055821959433826 -pymatgen.analysis.thermochemistry,ThermoData,fH,Ag2O3,Ag2O3,cryst,0.3513487385827223,298,,Standard Thermodynamic Properties of Chemical Substances (CRC Press),0.0,True,Ag,2.0,3.0,"{""@module"": 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'Silver(II) oxide']",1.0,2,4.0,8,2.95,2.6,5.675925875332746,1.4189814688331865 -pymatgen.analysis.thermochemistry,ThermoData,fH,CdO,CdO,cubic,-2.6781272581054703,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Cd,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.39185, 2.39185], [2.39185, 0.0, 2.39185], [2.39185, 2.39185, 0.0]], ""a"": 3.382586709162087, ""b"": 3.382586709162087, ""c"": 3.382586709162087, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 27.367291401313242}, ""sites"": [{""species"": [{""element"": ""Cd"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Cd"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.39185, 2.39185, 2.39185], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[29289, 29291, 29292, 181294, 181735, 620205, 620204, 31055, 620202, 29290, 620206, 24802, 61554, 181057]","['Monteponite (In-exchanged)', 'Cadmium oxide (1/1)', 'Monteponite', 'Cadmium oxide']",1.0,1,6.0,6,1.16,2.6,6.438127258105471,1.073021209684245 -pymatgen.analysis.thermochemistry,ThermoData,fH,In2O3,In2O3,cubic,-9.596277199225444,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.7,True,In,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-5.149781, 5.149781, 5.149781], [5.149781, -5.149781, 5.149781], [5.149781, 5.149781, -5.149781]], ""a"": 8.91968233985286, ""b"": 8.91968233985286, ""c"": 8.91968233985286, ""alpha"": 109.47122063449069, ""beta"": 109.47122063449069, ""gamma"": 109.47122063449069, ""volume"": 546.2938018339478}, ""sites"": [{""species"": [{""element"": ""In"", ""occu"": 1}], ""abc"": [0.033444, 0.75, 0.783444], ""xyz"": [7.7246715, 0.3444585515280002, -5.479300437940537e-16], ""label"": ""In"", ""properties"": {}}, {""species"": [{""element"": ""In"", ""occu"": 1}], ""abc"": [0.966556, 0.25, 0.216556], ""xyz"": [-2.5748905, 4.805322448472, 5.149781], ""label"": ""In"", ""properties"": {}}, {""species"": [{""element"": ""In"", ""occu"": 1}], ""abc"": [0.466556, 0.25, 0.716556], ""xyz"": 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Sn,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.870595, 0.0, 0.0], [0.0, 3.870595, 0.0], [0.0, 0.0, 5.025226]], ""a"": 3.870595, ""b"": 3.870595, ""c"": 5.025226, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 75.28545173175343}, ""sites"": [{""species"": [{""element"": ""Sn"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.231255], ""xyz"": [0.0, 1.9352975, 1.16210863863], ""label"": ""Sn"", ""properties"": {}}, {""species"": [{""element"": ""Sn"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.768745], ""xyz"": [1.9352975, 0.0, 3.86311736137], ""label"": ""Sn"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.0], ""xyz"": [1.9352975, 1.9352975, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4/nmm', 'number': 129, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': 'P 4ab 2ab -1ab'}","[16481, 41954, 53926, 26597, 15516]","['Romarchite', 'Tin oxide']",1.0,2,4.0,8,3.14,2.6,8.649250469621538,2.1623126174053846 -pymatgen.analysis.thermochemistry,ThermoData,fH,SnO2,SnO2,tetrag,-5.986402106353404,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.4,True,Sn,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.832336, 0.0, 0.0], [0.0, 4.832336, 0.0], [0.0, 0.0, 3.243221]], ""a"": 4.832336, ""b"": 4.832336, ""c"": 3.243221, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 75.73398183153266}, ""sites"": [{""species"": [{""element"": ""Sn"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.416168, 2.416168, 1.6216105], ""label"": ""Sn"", ""properties"": {}}, {""species"": [{""element"": ""Sn"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Sn"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.806552, 0.193448, 0.5], ""xyz"": [3.897530265472, 0.934805734528, 1.6216105], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.193448, 0.806552, 0.5], ""xyz"": [0.934805734528, 3.897530265472, 1.6216105], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.306552, 0.306552, 0.0], ""xyz"": [1.4813622654719998, 1.4813622654719998, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.693448, 0.693448, 0.0], ""xyz"": [3.3509737345279995, 3.3509737345279995, 0.0], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_2/mnm', 'number': 136, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-P 4n 2n'}","[92552, 262767, 262771, 39173, 290013, 184420, 39174, 181276, 647470, 647469, 184326, 157448, 39175, 191344, 39176, 262770, 169032, 647465, 160667, 183984, 262769, 84576, 181277, 16635, 56001, 9163, 39178, 91517, 56671, 184325, 56673, 169033, 181109, 262768, 189463, 157449, 184324, 154960, 39177, 191343, 56674, 56672]","['Tin dioxide - rutile-type', 'Tin(IV) oxide', 'Tin oxide', 'Cassiterite', 'High pressure experimental phase', 'Tin dioxide', 'Tin(IV) dioxide', 'Tin dioxide - rutile-type, NP stable']",2.0,4,6.0,12,3.14,2.6,14.326402106353406,2.3877336843922343 -pymatgen.analysis.thermochemistry,ThermoData,fH,Sb2O5,Sb2O5,cubic,-10.442001596521909,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",4.6,True,Sb,2.0,5.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 5.546935, 5.546935], [5.546935, 0.0, 5.546935], [5.546935, 5.546935, 0.0]], ""a"": 7.844550706602004, ""b"": 7.844550706602004, ""c"": 7.844550706602004, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 341.341604795106}, ""sites"": [{""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.88009, 0.88009, 0.359729], ""xyz"": [6.877195404765001, 6.877195404765001, 9.763604048300001], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.36991, 0.890271, 0.36991], ""xyz"": [6.990142095235001, 4.1037334517, 6.990142095235001], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.359729, 0.88009, 0.88009], ""xyz"": 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Sb,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 5.745558, 5.745558], [5.745558, 0.0, 5.745558], [5.745558, 5.745558, 0.0]], ""a"": 8.125446047001235, ""b"": 8.125446047001235, ""c"": 8.125446047001235, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 379.33824880676457}, ""sites"": [{""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.912567, 0.362478, 0.362478], ""xyz"": [4.165276745448001, 7.32584500011, 7.32584500011], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.887522, 0.337433, 0.887522], ""xyz"": [7.03804999989, 10.198618254552, 7.03804999989], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.887522, 0.887522, 0.337433], ""xyz"": [7.03804999989, 7.03804999989, 10.198618254552], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.887522, 0.887522, 0.887522], ""xyz"": [10.198618254552, 10.198618254552, 10.198618254552], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.362478, 0.362478, 0.912567], ""xyz"": [7.32584500011, 7.32584500011, 4.165276745448001], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.362478, 0.362478, 0.362478], ""xyz"": [4.165276745448001, 4.165276745448001, 4.165276745448001], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.362478, 0.912567, 0.362478], ""xyz"": [7.32584500011, 4.165276745448001, 7.32584500011], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.337433, 0.887522, 0.887522], ""xyz"": [10.198618254552, 7.03804999989, 7.03804999989], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.814911, 0.814911, 0.185089], ""xyz"": [5.745558000000001, 5.745558000000001, 9.364236830676], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.064911, 0.064911, 0.435089], ""xyz"": [2.872779, 2.872779, 0.745899830676], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.185089, 0.814911, 0.185089], ""xyz"": [5.745558000000001, 2.126879169324, 5.745558], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.185089, 0.814911, 0.814911], ""xyz"": [9.364236830676, 5.745558, 5.745558], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.814911, 0.185089, 0.185089], ""xyz"": [2.126879169324, 5.745558000000001, 5.745558000000001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.814911, 0.185089, 0.814911], ""xyz"": [5.745558, 9.364236830676, 5.745558000000001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.064911, 0.435089, 0.064911], ""xyz"": [2.872779, 0.745899830676, 2.872779], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.435089, 0.064911, 0.435089], ""xyz"": [2.872779, 4.999658169324, 2.872779], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.185089, 0.185089, 0.814911], ""xyz"": [5.745558, 5.745558, 2.126879169324], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.435089, 0.064911, 0.064911], ""xyz"": [0.745899830676, 2.872779, 2.872779], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.064911, 0.435089, 0.435089], ""xyz"": [4.999658169324, 2.872779, 2.872779], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.435089, 0.435089, 0.064911], ""xyz"": [2.872779, 2.872779, 4.999658169324], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fd-3m', 'number': 227, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': 'F 4d 2 3 -1d'}","[36145, 20091, 31102, 1944, 16851, 240206, 183100]","['Antimony oxide', 'Tetraantimony oxide', 'Senarmontite', 'Diantimony trioxide - alpha']",3.0,12,6.0,24,2.75,2.6,20.721853442450957,3.453642240408493 -pymatgen.analysis.thermochemistry,ThermoData,fH,SbO2,SbO2,cubic,-4.700196252131698,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.5,True,Sb,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 5.29302, 5.29302], [5.29302, 0.0, 5.29302], [5.29302, 5.29302, 0.0]], ""a"": 7.48546066991204, ""b"": 7.48546066991204, ""c"": 7.48546066991204, ""alpha"": 60.00000000000001, ""beta"": 60.00000000000001, ""gamma"": 60.00000000000001, ""volume"": 296.57913942858323}, ""sites"": [{""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.625, 0.625, 0.125], ""xyz"": [3.9697649999999998, 3.9697649999999998, 6.616275], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.625, 0.125, 0.625], ""xyz"": [3.969765, 6.616275, 3.9697649999999998], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.125, 0.625, 0.625], ""xyz"": [6.616275, 3.969765, 3.969765], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.625, 0.625, 0.625], ""xyz"": [6.616275, 6.616275, 6.616275], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.125, 0.125, 0.625], ""xyz"": [3.969765, 3.969765, 1.323255], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.125, 0.625, 0.125], ""xyz"": [3.9697649999999998, 1.323255, 3.969765], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.625, 0.125, 0.125], ""xyz"": [1.323255, 3.9697649999999998, 3.9697649999999998], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""Sb"", ""occu"": 1}], ""abc"": [0.125, 0.125, 0.125], ""xyz"": [1.323255, 1.323255, 1.323255], ""label"": ""Sb"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.25], ""xyz"": [2.64651, 2.64651, 2.64651], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [7.93953, 7.93953, 7.93953], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [5.29302, 5.29302, 5.29302], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.270776, 0.729224, 0.270776], ""xyz"": [5.29302, 2.8664455670400004, 5.29302], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.520776, 0.979224, 0.520776], ""xyz"": [7.93953, 5.512955567040001, 7.93953], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.270776, 0.270776, 0.729224], ""xyz"": [5.29302, 5.29302, 2.8664455670400004], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.729224, 0.270776, 0.270776], ""xyz"": [2.8664455670400004, 5.29302, 5.29302], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.729224, 0.270776, 0.729224], ""xyz"": [5.29302, 7.71959443296, 5.29302], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.979224, 0.520776, 0.520776], ""xyz"": [5.512955567040001, 7.93953, 7.93953], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.520776, 0.979224, 0.979224], ""xyz"": [10.36610443296, 7.93953, 7.93953], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.979224, 0.520776, 0.979224], ""xyz"": [7.93953, 10.36610443296, 7.93953], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.520776, 0.520776, 0.979224], ""xyz"": [7.93953, 7.93953, 5.512955567040001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.979224, 0.979224, 0.520776], ""xyz"": [7.93953, 7.93953, 10.36610443296], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.729224, 0.729224, 0.270776], ""xyz"": [5.29302, 5.29302, 7.71959443296], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.270776, 0.729224, 0.729224], ""xyz"": [7.71959443296, 5.29302, 5.29302], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fd-3m', 'number': 227, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': 'F 4d 2 3 -1d'}",[24244],['Antimony antimonate'],2.0,16,8.0,64,2.75,2.6,12.650196252131698,1.5812745315164622 -pymatgen.analysis.thermochemistry,ThermoData,fH,TeO2,TeO2,tetrag,-3.2782184664812704,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.1,True,Te,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.968875, 0.0, 0.0], [0.0, 4.968875, 0.0], [0.0, 0.0, 7.625784]], ""a"": 4.968875, ""b"": 4.968875, ""c"": 7.625784, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 188.27846232740285}, ""sites"": [{""species"": [{""element"": ""Te"", ""occu"": 1}], ""abc"": [0.031558, 0.031558, 0.0], ""xyz"": [0.15680775725, 0.15680775725, 0.0], ""label"": ""Te"", ""properties"": {}}, {""species"": [{""element"": ""Te"", ""occu"": 1}], ""abc"": [0.468442, 0.531558, 0.75], ""xyz"": [2.32762974275, 2.6412452572499996, 5.7193380000000005], ""label"": ""Te"", ""properties"": {}}, {""species"": [{""element"": ""Te"", ""occu"": 1}], ""abc"": [0.531558, 0.468442, 0.25], ""xyz"": [2.6412452572499996, 2.32762974275, 1.906446], ""label"": ""Te"", ""properties"": {}}, {""species"": [{""element"": ""Te"", ""occu"": 1}], ""abc"": [0.968442, 0.968442, 0.5], ""xyz"": [4.8120672427499995, 4.8120672427499995, 3.812892], ""label"": ""Te"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.254776, 0.145354, 0.190517], ""xyz"": [1.265950097, 0.72224585675, 1.452841490328], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.354646, 0.754776, 0.940517], ""xyz"": [1.76219164325, 3.7503875969999996, 7.172179490328], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.645354, 0.245224, 0.440517], ""xyz"": [3.2066833567499997, 1.218487403, 3.359287490328], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.754776, 0.354646, 0.059483], ""xyz"": [3.7503875969999996, 1.76219164325, 0.45360450967200006], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.245224, 0.645354, 0.559483], ""xyz"": [1.218487403, 3.2066833567499997, 4.266496509672], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.745224, 0.854646, 0.690517], ""xyz"": [3.702924903, 4.24662914325, 5.265733490328], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.145354, 0.254776, 0.809483], ""xyz"": [0.72224585675, 1.265950097, 6.172942509672], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.854646, 0.745224, 0.309483], ""xyz"": [4.24662914325, 3.702924903, 2.3600505096720004], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_32_12', 'number': 96, 'point_group': '422', 'crystal_system': 'tetragonal', 'hall': 'P 4nw 2abw'}","[62897, 655884, 62898]","['Paratellurite', 'Tellurium oxide']",2.0,8,4.0,16,2.19,2.6,10.668218466481271,2.6670546166203177 -pymatgen.analysis.thermochemistry,ThermoData,fH,CsO2,CsO2,tetrag,-2.966253952282452,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.1,True,Cs,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-2.230826, 2.230826, 3.685734], [2.230826, -2.230826, 3.685734], [2.230826, 2.230826, -3.685734]], ""a"": 4.851577516984347, ""b"": 4.851577516984347, ""c"": 4.851577516984347, ""alpha"": 125.24971540869997, ""beta"": 125.24971540869997, ""gamma"": 81.1248274980079, ""volume"": 73.36946887965796}, ""sites"": [{""species"": [{""element"": ""Cs"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Cs"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.591636, 0.591636, 0.0], ""xyz"": [1.2244848988984812e-17, -1.2244848988984812e-17, 4.361225841648], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.408364, 0.408364, 0.0], ""xyz"": [5.685680051215057e-19, -5.685680051215057e-19, 3.0102421583520003], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'I4/mmm', 'number': 139, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-I 4 2'}","[627062, 627060, 38247]","['Cesium oxide (1/2)', 'Cesium peroxide - phase II, HT', 'Cesium peroxide (1/2)']",2.0,2,12.0,12,0.804,2.6,8.970253952282452,0.7475211626902043 -pymatgen.analysis.thermochemistry,ThermoData,fH,Cs2O,Cs2O,hex,-3.586037272850204,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.9,True,Cs,2.0,1.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[7.452531, -2.130771, 0.0], [7.452531, 2.130771, 0.0], [6.843317, 0.0, 3.639974]], ""a"": 7.75115496944823, ""b"": 7.75115496944823, ""c"": 7.751154641933355, ""alpha"": 31.91177742373555, ""beta"": 31.91177742373555, ""gamma"": 31.911779207498046, ""volume"": 115.60293111947885}, ""sites"": [{""species"": [{""element"": ""Cs"", ""occu"": 1}], ""abc"": [0.264318, 0.264318, 0.264318], ""xyz"": [5.748488040522, 1.9204708426201477e-17, 0.9621106477320001], ""label"": ""Cs"", ""properties"": {}}, {""species"": [{""element"": ""Cs"", ""occu"": 1}], ""abc"": [0.735682, 0.735682, 0.735682], ""xyz"": [15.999890959477998, -2.6463957183864305e-17, 2.677863352268], ""label"": ""Cs"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",trigon,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'R-3m', 'number': 166, 'point_group': '-3m', 'crystal_system': 'trigonal', 'hall': '-R 3 2""'}",[27919],['Dicesium oxide'],1.0,1,6.0,6,0.804,2.6,7.794037272850204,1.2990062121417008 -pymatgen.analysis.thermochemistry,ThermoData,fH,BaO,BaO,cubic,-5.680656153899413,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.1,True,Ba,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.807442, 2.807442], [2.807442, 0.0, 2.807442], [2.807442, 2.807442, 0.0]], ""a"": 3.9703225519758467, ""b"": 3.9703225519758467, ""c"": 3.9703225519758467, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 44.25500294484119}, ""sites"": [{""species"": [{""element"": ""Ba"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ba"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.807442, 2.807442, 2.807442], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[616005, 180199, 26961, 181199, 58663, 616004, 52278]","['Calcium oxide', 'Barium oxide (1/1)', 'Barium oxide']",1.0,1,6.0,6,1.9,2.6,10.180656153899413,1.6967760256499023 -pymatgen.analysis.thermochemistry,ThermoData,fH,La2O3,La2O3,cubic,-18.6028274596498,298,,"O. Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Ce,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.733725, 2.733725], [2.733725, 0.0, 2.733725], [2.733725, 2.733725, 0.0]], ""a"": 3.8660709707983894, ""b"": 3.8660709707983894, ""c"": 3.8660709707983894, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 40.859633701110916}, ""sites"": [{""species"": [{""element"": ""Ce"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ce"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [4.1005875000000005, 4.1005875000000005, 4.1005875000000005], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.25], ""xyz"": [1.3668625, 1.3668625, 1.3668625], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[239412, 239414, 237959, 238381, 182180, 182182, 88759, 169030, 28753, 621718, 29046, 621704, 167160, 182183, 186493, 182181, 290464, 182988, 246087, 164225, 185143, 156250, 621716, 164744, 28709, 180955, 169029, 192225, 181028, 621707, 621719, 193169, 72155, 182989, 290467, 184584, 165720, 621705, 180851, 186172, 192223, 192224, 157419, 262755, 621710, 186923, 53995, 182990, 61595]","['Cerianite-(Ce)', 'Cerium dioxide - nanospheres, self-assembled', 'Cerianite', 'High pressure experimental phase', 'Cerium(IV) oxide', 'Cerium dioxide - fluorite-type', 'Cerium oxide (1/2)', 'Cerium dioxide - nanocrystalline', 'Cerium(IV) dioxide', 'Cerium dioxide']",2.0,2,8.0,8,4.32,2.6,20.8211995442655,2.6026499430331875 -pymatgen.analysis.thermochemistry,ThermoData,fH,Pr2O3,Pr2O3,hex,-18.75518222239806,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.0,True,Pr,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[1.949625, -3.37685, 0.0], [1.949625, 3.37685, 0.0], [0.0, 0.0, 6.137639]], ""a"": 3.899250384769488, ""b"": 3.899250384769488, ""c"": 6.137639, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 120.00000652847126, ""volume"": 80.81541198819214}, ""sites"": [{""species"": [{""element"": ""Pr"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.751301], ""xyz"": [1.949625, -1.1256189179, 4.611214318339], ""label"": ""Pr"", ""properties"": {}}, {""species"": [{""element"": ""Pr"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.248699], ""xyz"": [1.949625, 1.1256189179000002, 1.526424681661], ""label"": ""Pr"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.666667, 0.333333, 0.355365], ""xyz"": [1.949625, -1.1256189179, 2.181102083235], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.333333, 0.666667, 0.644635], ""xyz"": [1.949625, 1.1256189179000002, 3.9565369167649997], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",trigon,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P-3m1', 'number': 164, 'point_group': '-3m', 'crystal_system': 'trigonal', 'hall': '-P 3 2""'}","[154588, 160207, 184525, 600743, 647302, 61179, 647291, 75481, 96198]","['Praseodymium oxide', 'Dipraseodymium trioxide - A', 'Praseodymium(III) oxide', 'Praseodymium oxide (2/3)']",3.0,3,14.0,14,3.7,2.6,33.955182222398065,2.425370158742719 -pymatgen.analysis.thermochemistry,ThermoData,fH,Nd2O3,Nd2O3,cubic,-18.74170867195093,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Nd,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[-5.590539, 5.590539, 5.590539], [5.590539, -5.590539, 5.590539], [5.590539, 5.590539, -5.590539]], ""a"": 9.683097589695302, ""b"": 9.683097589695302, ""c"": 9.683097589695302, ""alpha"": 109.47122063449069, ""beta"": 109.47122063449069, ""gamma"": 109.47122063449069, ""volume"": 698.9096481995749}, ""sites"": [{""species"": [{""element"": ""Nd"", ""occu"": 1}], ""abc"": [0.719223, 0.469223, 0.25], ""xyz"": [2.220446049250313e-16, 2.7952695, 5.246418962393999], ""label"": ""Nd"", ""properties"": {}}, {""species"": [{""element"": ""Nd"", ""occu"": 1}], ""abc"": [0.75, 0.780777, 0.030777], ""xyz"": [0.3441200376060003, -3.0222406494928578e-16, 8.3858085], ""label"": ""Nd"", ""properties"": {}}, {""species"": [{""element"": ""Nd"", ""occu"": 1}], ""abc"": [0.030777, 0.75, 0.780777], 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Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",8.4,True,Os,1.0,8.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[2.375292, 4.89373, 0.0], [-2.375292, 4.89373, 0.0], [0.0, 3.923011, 8.054331]], ""a"": 5.439724753897388, ""b"": 5.439724753897388, ""c"": 8.958920870488923, ""alpha"": 66.80029863079312, ""beta"": 66.80029863079312, ""gamma"": 51.781512330603704, ""volume"": 187.24769469319932}, ""sites"": [{""species"": [{""element"": ""Os"", ""occu"": 1}], ""abc"": [0.744173, 0.255827, 0.75], ""xyz"": [1.159964347032, 7.83598825, 6.04074825], ""label"": ""Os"", ""properties"": {}}, {""species"": [{""element"": ""Os"", ""occu"": 1}], ""abc"": [0.255827, 0.744173, 0.25], ""xyz"": [-1.1599643470319998, 5.874482749999999, 2.01358275], ""label"": ""Os"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.068806, 0.160097, 0.804824], ""xyz"": [-0.21684278197199994, 4.277522883254, 6.482318892744], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.839903, 0.931194, 0.695176], ""xyz"": [-0.21684278197200002, 11.394453616745999, 5.599177607255999], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.931194, 0.839903, 0.195176], ""xyz"": [0.21684278197200002, 9.432948116746, 1.5720121072559998], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.160097, 0.068806, 0.304824], ""xyz"": [0.21684278197199996, 2.3160173832539996, 2.4551533927439997], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.64535, 0.577579, 0.583691], ""xyz"": [0.1609759141320001, 8.274510548771, 4.7012405157209995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.422421, 0.35465, 0.916309], ""xyz"": [0.16097591413199994, 7.397465951229, 7.380255984279], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.35465, 0.422421, 0.416309], ""xyz"": [-0.16097591413199996, 5.435960451229, 3.3530904842789995], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.577579, 0.64535, 0.083691], ""xyz"": [-0.16097591413200016, 6.313005048770999, 0.6740750157209999], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'C2/c', 'number': 15, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-C 2yc'}","[23803, 63, 246791]","['Osmium(VIII) oxide', 'Osmium tetroxide']",4.0,8,4.0,8,8.17,2.6,22.65041293156395,5.662603232890987 -pymatgen.analysis.thermochemistry,ThermoData,fH,OsO2,OsO2,tetrag,-3.053313816710029,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",9.6,True,Os,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.516491, 0.0, 0.0], [0.0, 4.516491, 0.0], [0.0, 0.0, 3.222372]], ""a"": 4.516491, ""b"": 4.516491, ""c"": 3.222372, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 65.73217056386153}, ""sites"": [{""species"": [{""element"": ""Os"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.2582455, 2.2582455, 1.611186], ""label"": ""Os"", ""properties"": {}}, {""species"": [{""element"": ""Os"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Os"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.80841, 0.19159, 0.5], ""xyz"": [3.65117648931, 0.8653145106900001, 1.611186], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.19159, 0.80841, 0.5], ""xyz"": [0.8653145106900001, 3.65117648931, 1.611186], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.30841, 0.30841, 0.0], ""xyz"": [1.3929309893100001, 1.3929309893100001, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.69159, 0.69159, 0.0], ""xyz"": [3.1235600106900003, 3.1235600106900003, 0.0], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_2/mnm', 'number': 136, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-P 4n 2n'}","[647244, 30400, 15070, 647241, 56008]","['Osmium dioxide', 'Osmium oxide (1/2)', 'Osmium oxide']",2.0,4,6.0,12,8.17,2.6,16.423313816710028,2.7372189694516713 -pymatgen.analysis.thermochemistry,ThermoData,fH,IrO2,IrO2,tetrag,-2.584848831933066,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.0,True,Ir,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.544939, 0.0, 0.0], [0.0, 4.544939, 0.0], [0.0, 0.0, 3.189507]], ""a"": 4.544939, ""b"": 4.544939, ""c"": 3.189507, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 65.88395729880673}, ""sites"": [{""species"": [{""element"": ""Ir"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.2724695, 2.2724695, 1.5947535], ""label"": ""Ir"", ""properties"": {}}, {""species"": [{""element"": ""Ir"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Ir"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.691646, 0.691646, 0.0], ""xyz"": [3.143488879594, 3.143488879594, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.191646, 0.808354, 0.5], ""xyz"": [0.8710193795940001, 3.6739196204060005, 1.5947535], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.308354, 0.308354, 0.0], ""xyz"": [1.4014501204060001, 1.4014501204060001, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.808354, 0.191646, 0.5], ""xyz"": [3.6739196204060005, 0.8710193795940001, 1.5947535], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4_2/mnm', 'number': 136, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': '-P 4n 2n'}","[640885, 81028, 640888, 84577, 640883, 56009, 640887]","['Iridium oxide (1/2)', 'Iridium(IV) oxide']",2.0,4,6.0,12,6.94,2.6,14.724848831933066,2.4541414719888444 -pymatgen.analysis.thermochemistry,ThermoData,fH,Au2O3,Au2O3,cubic,-0.0352385165540193,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.0,True,Au,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 5.331117, 6.522667], [2.027905, 0.0, 6.522667], [2.027905, 5.331117, 0.0]], ""a"": 8.424131602757521, ""b"": 6.830635657236741, ""c"": 5.703788842227068, ""alpha"": 83.94097082910731, ""beta"": 53.73714294285428, ""gamma"": 42.32188622803842, ""volume"": 141.0330904790057}, ""sites"": [{""species"": [{""element"": ""Au"", ""occu"": 1}], ""abc"": [0.42569, 0.665881, 0.842196], ""xyz"": [3.0582368886849998, 6.759248608661999, 7.119954139857], ""label"": ""Au"", ""properties"": {}}, {""species"": [{""element"": ""Au"", ""occu"": 1}], ""abc"": [0.066233, 0.842196, 0.665881], ""xyz"": [3.0582368886849998, 3.9029853913379995, 5.925379860143], ""label"": ""Au"", ""properties"": {}}, {""species"": [{""element"": ""Au"", ""occu"": 1}], ""abc"": [0.407804, 0.183767, 0.82431], ""xyz"": [2.044284388685, 6.568543891338, 3.8586206398570004], ""label"": ""Au"", ""properties"": {}}, {""species"": [{""element"": ""Au"", ""occu"": 1}], ""abc"": [0.584119, 0.82431, 0.183767], ""xyz"": [2.044284388685, 4.093690108662, 9.186713360143], ""label"": ""Au"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.554554, 0.445446, 0.445446], ""xyz"": [1.8066443412600002, 5.331117, 6.522667], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.804554, 0.695446, 0.695446], ""xyz"": [2.82059684126, 7.996675499999999, 9.784000500000001], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.530836, 0.304878, 0.934499], ""xyz"": [2.513338815185, 7.811872329194999, 5.451084129238], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.229787, 0.934499, 0.304878], ""xyz"": [2.513338815185, 2.850361670805, 7.594249870762], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.945122, 0.719164, 0.020213], ""xyz"": [1.499386315185, 5.146313829195, 10.855583370762], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.315501, 0.020213, 0.719164], ""xyz"": [1.4993863151850002, 5.515920170805, 2.189750629238], ""label"": ""O"", ""properties"": {}}]}",orth,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fdd2', 'number': 43, 'point_group': 'mm2', 'crystal_system': 'orthorhombic', 'hall': 'F 2 -2d'}",[8014],['Gold(III) oxide'],3.0,6,8.0,16,3.81,2.6,15.45523851655402,1.9319048145692526 -pymatgen.analysis.thermochemistry,ThermoData,fH,HgO,HgO,orth,-0.9410756773838108,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Hg,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.738852, 0.0, 0.0], [0.0, 5.796595, 0.0], [0.0, 0.0, 6.739691]], ""a"": 3.738852, ""b"": 5.796595, ""c"": 6.739691, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 146.06670001551564}, ""sites"": [{""species"": [{""element"": ""Hg"", ""occu"": 1}], ""abc"": [0.742922, 0.75, 0.615261], ""xyz"": [2.777675405544, 4.34744625, 4.146669024351], ""label"": ""Hg"", ""properties"": {}}, {""species"": [{""element"": ""Hg"", ""occu"": 1}], ""abc"": [0.242922, 0.25, 0.884739], ""xyz"": [0.908249405544, 1.44914875, 5.962867475649], ""label"": ""Hg"", ""properties"": {}}, {""species"": [{""element"": ""Hg"", ""occu"": 1}], ""abc"": [0.257078, 0.25, 0.384739], ""xyz"": [0.9611765944559999, 1.44914875, 2.593021975649], ""label"": ""Hg"", ""properties"": {}}, {""species"": [{""element"": ""Hg"", ""occu"": 1}], ""abc"": [0.757078, 0.75, 0.115261], ""xyz"": [2.8306025944560003, 4.34744625, 0.776823524351], ""label"": ""Hg"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.069045, 0.75, 0.862233], ""xyz"": [0.25814903633999997, 4.34744625, 5.811183990003], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.569045, 0.25, 0.637767], ""xyz"": [2.12757503634, 1.44914875, 4.298352509997], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.930955, 0.25, 0.137767], ""xyz"": [3.4807029636599998, 1.44914875, 0.928507009997], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.430955, 0.75, 0.362233], ""xyz"": [1.61127696366, 4.34744625, 2.441338490003], ""label"": ""O"", ""properties"": {}}]}",orth,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Pnma', 'number': 62, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-P 2ac 2n'}","[15890, 14124, 40316]","['Montroydite', 'Mercury oxide']",1.0,4,2.0,8,0.67,2.6,4.2110756773838105,2.1055378386919053 -pymatgen.analysis.thermochemistry,ThermoData,fH,Tl2O,Tl2O,hex,-1.7349787268067172,298,,"O. Kubaschewski, C. Alcock, P. 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Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.8,True,Pb,1.0,2.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[4.062481, 0.0, 0.0], [0.0, 4.062481, 0.0], [0.0, 0.0, 5.302339]], ""a"": 4.062481, ""b"": 4.062481, ""c"": 5.302339, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 87.50848721504977}, ""sites"": [{""species"": [{""element"": ""Pb"", ""occu"": 1}], ""abc"": [0.5, 0.0, 0.224351], ""xyz"": [2.0312405, 0.0, 1.1895850569889999], ""label"": ""Pb"", ""properties"": {}}, {""species"": [{""element"": ""Pb"", ""occu"": 1}], ""abc"": [0.0, 0.5, 0.775649], ""xyz"": [0.0, 2.0312405, 4.1127539430110005], ""label"": ""Pb"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.0], ""xyz"": [2.0312405, 2.0312405, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}]}",tetrag,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P4/nmm', 'number': 129, 'point_group': '4/mmm', 'crystal_system': 'tetragonal', 'hall': 'P 4ab 2ab -1ab'}","[62849, 62840, 53927, 62847, 62841, 62848, 62846, 647260, 99776, 62845, 62843, 15466, 62842, 600296, 26596, 99777, 62844, 94333, 64799, 647266, 64778]","['Litharge', 'Lead oxide (1/1)', 'Lead oxide']",1.0,2,4.0,8,2.03,2.6,6.903920744691719,1.7259801861729298 -pymatgen.analysis.thermochemistry,ThermoData,fH,Bi2O3,Bi2O3,monocl,-5.914888646287895,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",3.3,True,Bi,2.0,3.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[8.276447, 0.0, 0.0], [0.0, 5.933349, 0.0], [0.0, 2.877331, 6.956148]], ""a"": 8.276447, ""b"": 5.933349, ""c"": 7.527750572479471, ""alpha"": 67.52812650510225, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 341.5958974248394}, ""sites"": [{""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.541301, 0.039676, 0.723024], ""xyz"": [4.4800490375469995, 2.315790923868, 5.029461951552], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.041301, 0.960324, 0.776976], ""xyz"": [0.34182553754699996, 7.933554576132, 5.404760048448], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.458699, 0.960324, 0.276976], ""xyz"": [3.7963979624529998, 6.494889076132, 1.926686048448], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.958699, 0.039676, 0.223024], ""xyz"": [7.934621462452999, 0.877125423868, 1.551387951552], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.683241, 0.524096, 0.134274], ""xyz"": [5.654807924727, 3.4959952201979996, 0.934029816552], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.183241, 0.475904, 0.365726], ""xyz"": [1.5165844247269997, 3.876019279802, 2.544044183448], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.316759, 0.475904, 0.865726], ""xyz"": [2.621639075273, 5.314684779802, 6.022118183448], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""Bi"", ""occu"": 1}], ""abc"": [0.816759, 0.524096, 0.634274], ""xyz"": [6.759862575272999, 4.934660720198, 4.4121038165519995], ""label"": ""Bi"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.533105, 0.269235, 0.988109], ""xyz"": [4.412215277935, 4.440581875094, 6.873432444132], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.033105, 0.730765, 0.511891], ""xyz"": [0.273991777935, 5.808763624906, 3.560789555868], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.466895, 0.730765, 0.011891], ""xyz"": [3.8642317220649995, 4.370098124906, 0.082715555868], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.966895, 0.269235, 0.488109], ""xyz"": [8.002455222064999, 3.001916375094, 3.395358444132], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.549862, 0.236563, 0.376717], ""xyz"": [4.550903700314, 2.487550341814, 2.620499206116], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.049862, 0.763437, 0.123283], ""xyz"": [0.41268020031399993, 4.884464158186001, 0.857574793884], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.450138, 0.763437, 0.623283], ""xyz"": [3.7255432996859996, 6.323129658186001, 4.335648793884], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.950138, 0.236563, 0.876717], ""xyz"": [7.863766799685999, 3.926215841814, 6.098573206116], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.701797, 0.777678, 0.294322], ""xyz"": [5.808385675258999, 5.461096798203999, 2.047347391656], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.201797, 0.222322, 0.205678], ""xyz"": [1.670162175259, 1.910917701796, 1.430726608344], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.298203, 0.222322, 0.705678], ""xyz"": [2.468061324741, 3.349583201796, 4.908800608344], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.798203, 0.777678, 0.794322], ""xyz"": [6.6062848247409995, 6.899762298203999, 5.525421391656], ""label"": ""O"", ""properties"": {}}]}",monocl,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'P2_1/c', 'number': 14, 'point_group': '2/m', 'crystal_system': 'monoclinic', 'hall': '-P 2ybc'}","[94229, 616890, 190461, 260800, 168567, 15072, 2374, 168806, 94230, 94231]","['Bismite', 'High pressure experimental phase', 'Bismuth oxide', 'Dibismuth trioxide - alpha', 'Dibismuth trioxide', 'Dibismuth trioxide - alpha, nanometric']",3.0,12,11.0,44,2.18,2.6,18.074888646287896,1.6431716951170814 -pymatgen.analysis.thermochemistry,ThermoData,fH,ThO2,ThO2,cubic,-12.713849487298686,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.3,True,Th,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.809636, 2.809636], [2.809636, 0.0, 2.809636], [2.809636, 2.809636, 0.0]], ""a"": 3.973425336531693, ""b"": 3.973425336531693, ""c"": 3.973425336531693, ""alpha"": 59.99999999999999, ""beta"": 59.99999999999999, ""gamma"": 59.99999999999999, ""volume"": 44.35883915138609}, ""sites"": [{""species"": [{""element"": ""Th"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""Th"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [4.214454, 4.214454, 4.214454], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.25], ""xyz"": [1.404818, 1.404818, 1.404818], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[28778, 647528, 647527, 61585, 246706, 105550, 647529, 647530, 647523, 77691, 647525, 61586, 77690, 601173, 647531, 236586, 647524, 53999, 28685]","['Thoria', 'Thorianite', 'Thorium oxide', 'Thorium dioxide']",2.0,2,8.0,8,6.2,2.6,24.113849487298687,3.014231185912336 -pymatgen.analysis.thermochemistry,ThermoData,fH,UO2,UO2,cubic,-11.245232488562056,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",0.0,True,U,1.0,4.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[0.0, 2.710173, 2.710173], [2.710173, 0.0, 2.710173], [2.710173, 2.710173, 0.0]], ""a"": 3.8327634129773784, ""b"": 3.8327634129773784, ""c"": 3.8327634129773784, ""alpha"": 60.00000000000001, ""beta"": 60.00000000000001, ""gamma"": 60.00000000000001, ""volume"": 39.8126456624559}, ""sites"": [{""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.5], ""xyz"": [2.710173, 2.710173, 2.710173], ""label"": ""U"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.25, 0.25, 0.25], ""xyz"": [1.3550865, 1.3550865, 1.3550865], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.75, 0.75, 0.75], ""xyz"": [4.0652595, 4.0652595, 4.0652595], ""label"": ""O"", ""properties"": {}}]}",cubic,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Fm-3m', 'number': 225, 'point_group': 'm-3m', 'crystal_system': 'cubic', 'hall': '-F 4 2 3'}","[29136, 24224, 61636, 29085, 29086, 29090, 183126, 647597, 29088, 647600, 647590, 185080, 647594, 29089, 647592, 160813, 160815, 28767, 61565, 24850, 647583, 160814, 56005, 168164, 647595, 77700, 77701, 35204, 246851]","['Uraninite C', 'Uranium oxide', 'Uranium dioxide', 'Uraninite', 'High pressure experimental phase', 'Uranium(IV) oxide', 'Uranium oxide (2/5)']",2.0,2,8.0,8,5.55,2.6,21.995232488562056,2.749404061070257 -pymatgen.analysis.thermochemistry,ThermoData,fH,U3O8,U3O8,orth,-37.05019087567893,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",2.5,True,U,3.0,5.333333333333333,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[3.507387, -5.802719, 0.0], [3.507387, 5.802719, 0.0], [0.0, 0.0, 4.160251]], ""a"": 6.780362185070205, ""b"": 6.780362185070205, ""c"": 4.160251, ""alpha"": 90.0, ""beta"": 90.0, ""gamma"": 117.69923444006346, ""volume"": 169.34202835665994}, ""sites"": [{""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.318687, 0.681313, 0.0], ""xyz"": [3.5073869999999996, 2.1042167800939997, 0.0], ""label"": ""U"", ""properties"": {}}, {""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.681313, 0.318687, 0.0], ""xyz"": [3.5073869999999996, -2.1042167800939997, 0.0], ""label"": ""U"", ""properties"": {}}, {""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.0], ""xyz"": [0.0, 0.0, 0.0], ""label"": ""U"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.037669, 0.331932, 0.0], ""xyz"": [1.296333742587, 1.7075255010969999, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.962331, 0.668068, 0.0], ""xyz"": [5.718440257413, -1.7075255010970003, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.331932, 0.037669, 0.0], ""xyz"": [1.296333742587, -1.7075255010969999, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.5, 0.5, 0.0], ""xyz"": [3.507387, 0.0, 0.0], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.0, 0.0, 0.5], ""xyz"": [0.0, 0.0, 2.0801255], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.684273, 0.315727, 0.5], ""xyz"": [3.507387, -2.1385688765740003, 2.0801255], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.315727, 0.684273, 0.5], ""xyz"": [3.507387, 2.1385688765740003, 2.0801255], ""label"": ""O"", ""properties"": {}}, {""species"": [{""element"": ""O"", ""occu"": 1}], ""abc"": [0.668068, 0.962331, 0.0], ""xyz"": [5.718440257413, 1.7075255010970003, 0.0], ""label"": ""O"", ""properties"": {}}]}",orth,"{'symprec': 0.1, 'source': 'spglib', 'symbol': 'Cmmm', 'number': 65, 'point_group': 'mmm', 'crystal_system': 'orthorhombic', 'hall': '-C 2 2'}",[],[],8.0,8,20.0,20,5.55,2.6,74.50019087567892,3.7250095437839463 -pymatgen.analysis.thermochemistry,ThermoData,fH,UO3,UO3,monocl,-12.683793105532022,298,,"O. Kubaschewski, C. Alcock, P. Spencer, Materials Thermochemistry, 6th ed., Oxford, Pergamom Press, 1993.",1.3,True,U,1.0,6.0,"{""@module"": ""pymatgen.core.structure"", ""@class"": ""Structure"", ""charge"": 0, ""lattice"": {""matrix"": [[14.509979, 0.0, 0.0], [0.0, 4.074556, 0.0], [0.0, 1.364488, 10.396934]], ""a"": 14.509979, ""b"": 4.074556, ""c"": 10.486089075651607, ""alpha"": 82.52326338543001, ""beta"": 90.0, ""gamma"": 90.0, ""volume"": 614.684641541335}, ""sites"": [{""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.49786, 0.34472, 0.334397], ""xyz"": [7.22393814494, 1.8608616380560001, 3.476703538798], ""label"": ""U"", ""properties"": {}}, {""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.233869, 0.201676, 0.198534], ""xyz"": [3.3934342787509997, 1.092637416448, 2.0641448947559997], ""label"": ""U"", ""properties"": {}}, {""species"": [{""element"": ""U"", ""occu"": 1}], ""abc"": [0.481843, 0.9974, 0.001372], ""xyz"": [6.991531811297, 4.065834231936001, 0.014264593447999999], 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-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 -Nb,5.0,0.0,-19.687137342556127,0.0,2.0,1.0,9.843568671278064,-1.9687137342556127 -Nb,4.0,2.0,-8.239387026504208,-4.349676655114953,1.0,1.0,3.8897103713892545,-1.9448551856946272 -Nb,4.0,0.0,-8.239387026504208,0.0,1.0,1.0,8.239387026504208,-2.059846756626052 -Nb,2.0,0.0,-4.349676655114953,0.0,1.0,1.0,4.349676655114953,-2.1748383275574765 -Mo,6.0,4.0,-7.723298223031444,-6.092894976233565,1.0,1.0,1.6304032467978784,-0.8152016233989392 -Mo,6.0,0.0,-7.723298223031444,0.0,1.0,1.0,7.723298223031444,-1.2872163705052406 -Mo,4.0,0.0,-6.092894976233565,0.0,1.0,1.0,6.092894976233565,-1.5232237440583913 -Ru,4.0,0.0,-3.1611022202870296,0.0,1.0,1.0,3.1611022202870296,-0.7902755550717574 -Rh,3.0,0.0,-3.6855342607674353,0.0,2.0,1.0,1.8427671303837176,-0.6142557101279059 -Pd,2.0,0.0,-1.1970731358791866,0.0,1.0,1.0,1.1970731358791866,-0.5985365679395933 -Ag,3.0,2.0,0.3513487385827223,-0.1259258753327456,2.0,1.0,-0.30160024462410673,0.30160024462410673 -Ag,3.0,1.0,0.3513487385827223,-0.3223287837735299,2.0,2.0,-0.3368387611781261,0.16841938058906306 -Ag,3.0,0.0,0.3513487385827223,0.0,2.0,1.0,-0.17567436929136115,0.058558123097120385 -Ag,2.0,1.0,-0.1259258753327456,-0.3223287837735299,1.0,2.0,-0.035238516554019356,0.035238516554019356 -Ag,2.0,0.0,-0.1259258753327456,0.0,1.0,1.0,0.1259258753327456,-0.0629629376663728 -Ag,1.0,0.0,-0.3223287837735299,0.0,2.0,1.0,0.16116439188676496,-0.16116439188676496 -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 -Sn,4.0,2.0,-5.986402106353404,-2.909250469621538,1.0,1.0,3.077151636731866,-1.538575818365933 -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 -Eu,3.0,2.0,-17.23267102187293,-6.113882622122357,2.0,1.0,2.5024528888141093,-2.5024528888141093 -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 diff --git a/jarvis_leaderboard/contributions/crystal_feature_model/element_cohesive_energies.csv b/jarvis_leaderboard/contributions/crystal_feature_model/element_cohesive_energies.csv deleted file mode 100644 index 20add623a..000000000 --- a/jarvis_leaderboard/contributions/crystal_feature_model/element_cohesive_energies.csv +++ /dev/null @@ -1,91 +0,0 @@ -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 diff --git a/jarvis_leaderboard/contributions/eqV2_153M_omat/AI-SinglePropertyPrediction-a-dft_3d_chipsff-test-mae.csv b/jarvis_leaderboard/contributions/eqV2_153M_omat/AI-SinglePropertyPrediction-a-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index 340511fb1..000000000 --- a/jarvis_leaderboard/contributions/eqV2_153M_omat/AI-SinglePropertyPrediction-a-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,3.885968, -JVASP-10591,3.846972, -JVASP-8118,3.098743, -JVASP-8003,4.178189, -JVASP-1222,3.84346, -JVASP-106363,7.059961, -JVASP-1109,4.03432, -JVASP-96,4.056955, -JVASP-20092,3.376227, -JVASP-30,3.223289, -JVASP-1372,4.074598, -JVASP-23,4.678584, -JVASP-105410,3.987942, -JVASP-36873,3.738509, -JVASP-113,5.182427, -JVASP-7836,2.577016, -JVASP-861,2.461496, -JVASP-9117,5.39647, -JVASP-108770,4.54548, -JVASP-9147,5.133101, -JVASP-1180,3.5797, -JVASP-10703,6.45703, -JVASP-79522,2.929899, -JVASP-21211,4.428902, -JVASP-1195,3.283182, -JVASP-8082,3.94094, -JVASP-1186,4.400679, -JVASP-802,3.206507, -JVASP-8559,4.06962, -JVASP-14968,4.77355, -JVASP-43367,5.17921,1 -JVASP-22694,2.98644, -JVASP-3510,8.727317, -JVASP-36018,3.272815, -JVASP-90668,5.45147, -JVASP-110231,3.39718, -JVASP-149916,4.52576, -JVASP-1103,4.650503, 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-JVASP-41,4.98037, -JVASP-1240,5.575766, -JVASP-1408,4.424478, -JVASP-1023,4.479631, -JVASP-1029,4.592194, -JVASP-149906,7.813449, -JVASP-1327,3.908192, -JVASP-29539,4.670084, -JVASP-19780,3.233916, -JVASP-85416,7.73163, -JVASP-9166,5.337733,1 -JVASP-1198,4.370178, \ No newline at end of file diff --git a/jarvis_leaderboard/contributions/eqV2_153M_omat/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv b/jarvis_leaderboard/contributions/eqV2_153M_omat/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index 794e4fc0d..000000000 --- a/jarvis_leaderboard/contributions/eqV2_153M_omat/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,6.39644, -JVASP-10591,18.85859, -JVASP-8118,5.07998, -JVASP-8003,4.17819, -JVASP-1222,19.217495, -JVASP-106363,7.059877, -JVASP-1109,11.44022, -JVASP-96,4.05695, -JVASP-20092,3.37623, -JVASP-30,5.2436, -JVASP-1372,4.0746, -JVASP-23,4.67858, 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-Surface-JVASP-890_miller_1_1_1,0.901566524 -Surface-JVASP-1195_miller_1_0_0,0.753421089 -Surface-JVASP-963_miller_0_1_1,1.803977021 -Surface-JVASP-62940_miller_1_1_0,0 -Surface-JVASP-8118_miller_1_1_0,2.455399934 -Surface-JVASP-1192_miller_1_0_0,0.264956917 -Surface-JVASP-1180_miller_1_0_0,1.199656052 -Surface-JVASP-133719_miller_1_0_0,1.467190286 -Surface-JVASP-963_miller_1_0_0,1.803972654 -Surface-JVASP-816_miller_0_1_1,0.984160369 -Surface-JVASP-96_miller_1_0_0,0.304154401 -Surface-JVASP-8184_miller_1_0_0,0.593768621 -Surface-JVASP-36408_miller_1_0_0,1.784603792 -Surface-JVASP-1109_miller_1_1_1,0 -Surface-JVASP-62940_miller_1_0_0,0.125777157 -Surface-JVASP-62940_miller_1_1_1,0 -Surface-JVASP-8184_miller_1_1_1,0.603507774 -Surface-JVASP-1029_miller_1_0_0,2.368418866 -Surface-JVASP-30_miller_1_1_1,1.568020241 -Surface-JVASP-8158_miller_1_0_0,2.898603248 -Surface-JVASP-972_miller_1_1_0,1.963377707 -Surface-JVASP-825_miller_1_1_0,0.926402443 -Surface-JVASP-943_miller_1_0_0,1.490944021 -Surface-JVASP-825_miller_1_0_0,0.913945017 -Surface-JVASP-105410_miller_1_0_0,1.425196598 -Surface-JVASP-8118_miller_1_0_0,2.321763269 -Surface-JVASP-8003_miller_1_0_0,0.348777853 -Surface-JVASP-1372_miller_1_0_0,0 -Surface-JVASP-1312_miller_1_0_0,1.942679468 -Surface-JVASP-1195_miller_1_1_1,0.790460726 -Surface-JVASP-890_miller_1_1_0,1.107779277 -Surface-JVASP-1002_miller_1_0_0,2.085112003 -Surface-JVASP-1109_miller_1_0_0,0.06375057 -Surface-JVASP-813_miller_1_1_1,0.861635725 -Surface-JVASP-1029_miller_1_1_1,2.067769386 -Surface-JVASP-802_miller_1_1_1,1.954326207 -Surface-JVASP-1002_miller_0_1_1,2.085115987 -Surface-JVASP-813_miller_1_1_0,0.77783355 -Surface-JVASP-10591_miller_1_0_0,0 -Surface-JVASP-36018_miller_1_0_0,2.443447136 -Surface-JVASP-816_miller_1_0_0,0.984165659 -Surface-JVASP-943_miller_1_1_1,1.634409803 -Surface-JVASP-7836_miller_1_0_0,2.815209668 -Surface-JVASP-1174_miller_1_0_0,0.539012084 -Surface-JVASP-8118_miller_1_1_1,3.505767395 -Surface-JVASP-1002_miller_1_1_1,1.383034872 -Surface-JVASP-972_miller_0_1_1,1.962320631 -Surface-JVASP-39_miller_1_0_0,2.043854284 -Surface-JVASP-861_miller_1_1_1,2.805835049 -Surface-JVASP-802_miller_1_1_0,1.853233424 -Surface-JVASP-890_miller_1_0_0,1.31626533 -Surface-JVASP-10591_miller_1_1_1,0 -Surface-JVASP-816_miller_1_1_1,0.964683912 -Surface-JVASP-972_miller_1_0_0,1.956850518 -Surface-JVASP-1186_miller_1_0_0,0.420445641 -Surface-JVASP-39_miller_1_1_1,2.121507226 -Surface-JVASP-867_miller_1_1_1,1.462833994 -Surface-JVASP-1177_miller_1_0_0,0 -Surface-JVASP-861_miller_1_0_0,2.967666867 -Surface-JVASP-1201_miller_1_0_0,0 -Surface-JVASP-1408_miller_1_0_0,0 -Surface-JVASP-20092_miller_1_0_0,0.537816592 -Surface-JVASP-1183_miller_1_0_0,0.557590757 -Surface-JVASP-36873_miller_1_0_0,1.201526189 -Surface-JVASP-1198_miller_1_0_0,0.230194751 -Surface-JVASP-943_miller_1_1_0,1.412384421 -Surface-JVASP-802_miller_0_1_1,1.704954658 -Surface-JVASP-825_miller_0_1_1,0 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b/jarvis_leaderboard/contributions/eqV2_31M_omat/AI-SinglePropertyPrediction-vac_en-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index cf06a893c..000000000 --- a/jarvis_leaderboard/contributions/eqV2_31M_omat/AI-SinglePropertyPrediction-vac_en-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,49 +0,0 @@ -id,prediction -JVASP-816_Al,0 -JVASP-39_Al,9.191178456 -JVASP-1029_Ti,1.730232634 -JVASP-54_Mo,7.46173268 -JVASP-104_Ti,0 -JVASP-1002_Si,4.220175155 -JVASP-943_Ni,-0.364706211 -JVASP-1192_Se,2.97378472 -JVASP-861_Cr,4.570222667 -JVASP-32_Al,6.697537769 -JVASP-1180_N,0 -JVASP-1189_In,2.275919108 -JVASP-1189_Sb,0 -JVASP-1408_Sb,3.743482014 -JVASP-1216_O,2.254308217 -JVASP-8003_Cd,3.837151992 -JVASP-23_Te,0 -JVASP-1183_P,2.244654857 -JVASP-1327_Al,4.998006383 -JVASP-30_Ga,7.145629153 -JVASP-8158_Si,7.495094217 -JVASP-1198_Zn,2.422483309 -JVASP-867_Cu,0.278923795 -JVASP-1180_In,0.624284751 -JVASP-30_N,2.679490109 -JVASP-1183_In,4.317177259 -JVASP-8158_C,3.904178556 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a/jarvis_leaderboard/contributions/eqV2_86M_omat/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,6.40565, -JVASP-10591,18.89857, -JVASP-8118,5.07576, -JVASP-8003,4.1695, -JVASP-1222,19.151746, -JVASP-106363,7.065618, -JVASP-1109,11.44564, -JVASP-96,4.04011, -JVASP-20092,3.38049, -JVASP-30,5.24914, -JVASP-1372,4.02033, -JVASP-23,4.69125, -JVASP-105410,3.93907, -JVASP-36873,3.70956, -JVASP-113,5.349764, -JVASP-7836,2.5627, -JVASP-861,2.45977, -JVASP-9117,5.39664, -JVASP-108770,6.45003, -JVASP-9147,5.305467, -JVASP-1180,5.79616, -JVASP-10703,6.49715, -JVASP-79522,5.164822, -JVASP-21211,5.06086, -JVASP-1195,5.31011, -JVASP-8082,3.94135, -JVASP-1186,4.28735, -JVASP-802,5.13968, -JVASP-8559,4.07728, -JVASP-14968,4.918981, -JVASP-43367,10.27281,1 -JVASP-22694,2.983587, -JVASP-3510,8.740949, -JVASP-36018,3.247876, -JVASP-90668,6.686243, -JVASP-110231,5.5558, -JVASP-149916,12.82251, -JVASP-1103,4.64464, 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-3.899996758,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.8116802,,,,,,,,,,,,,0.8116802 -3.909996748,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.8136178,,,,,,,,,,,,,0.8136178 -3.919996738,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.8156036,,,,,,,,,,,,,0.8156036 -3.929996729,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.8176418,,,,,,,,,,,,,0.8176418 -3.939996719,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.8175669,,,,,,,,,,,,,0.8175669 -3.94999671,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,,0.3235522,,,,,,,,,,,,, diff --git a/jarvis_leaderboard/contributions/m3gnet_pretrained/AI-MLFF-energy-mlearn_Cu_energy.json-test-mae.csv b/jarvis_leaderboard/contributions/m3gnet_pretrained/AI-MLFF-energy-mlearn_Cu_energy.json-test-mae.csv deleted file mode 100644 index dbc438803..000000000 --- a/jarvis_leaderboard/contributions/m3gnet_pretrained/AI-MLFF-energy-mlearn_Cu_energy.json-test-mae.csv +++ /dev/null @@ -1,32 +0,0 @@ -id,prediction -Cu-263,-426.28226 -Cu-264,-426.24176 -Cu-265,-425.07318 -Cu-266,-426.7318 -Cu-267,-79.45105 -Cu-268,-118.97505 -Cu-269,-437.38495 -Cu-270,-382.2158 -Cu-271,-383.66516 -Cu-272,-386.57092 -Cu-273,-379.6248 -Cu-274,-436.7287 -Cu-275,-437.215 -Cu-276,-427.72174 -Cu-277,-427.7027 -Cu-278,-381.0167 -Cu-279,-384.2409 -Cu-280,-424.70032 -Cu-281,-440.39865 -Cu-282,-433.3214 -Cu-283,-440.6427 -Cu-284,-441.77826 -Cu-285,-441.42398 -Cu-286,-438.26694 -Cu-287,-441.5774 -Cu-288,-435.20694 -Cu-289,-441.70062 -Cu-290,-441.3602 -Cu-291,-439.89487 -Cu-292,-440.7818 -Cu-293,-438.8494 diff --git a/jarvis_leaderboard/contributions/m3gnet_pretrained/AI-MLFF-forces-mlearn_Cu_energy.json-test-multimae.csv b/jarvis_leaderboard/contributions/m3gnet_pretrained/AI-MLFF-forces-mlearn_Cu_energy.json-test-multimae.csv deleted file mode 100644 index 042a04f86..000000000 --- a/jarvis_leaderboard/contributions/m3gnet_pretrained/AI-MLFF-forces-mlearn_Cu_energy.json-test-multimae.csv +++ /dev/null @@ -1,32 +0,0 @@ -id,prediction 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diff --git a/jarvis_leaderboard/contributions/mace-alexandria/AI-SinglePropertyPrediction-a-dft_3d_chipsff-test-mae.csv b/jarvis_leaderboard/contributions/mace-alexandria/AI-SinglePropertyPrediction-a-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index f1895ff9f..000000000 --- a/jarvis_leaderboard/contributions/mace-alexandria/AI-SinglePropertyPrediction-a-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,3.862014, -JVASP-10591,3.849263, -JVASP-8118,3.118133, -JVASP-8003,4.203605, -JVASP-1222,3.806482, -JVASP-106363,7.126119, -JVASP-1109,4.05809, -JVASP-96,4.076426, -JVASP-20092,3.403444, -JVASP-30,3.225585, -JVASP-1372,4.048255, -JVASP-23,4.72754, -JVASP-105410,3.883281, -JVASP-36873,3.744795, -JVASP-113,5.404594, -JVASP-7836,2.497165, -JVASP-861,2.53499, -JVASP-9117,5.33957, -JVASP-108770,4.48388, -JVASP-9147,5.336846,1 -JVASP-1180,3.547092, -JVASP-10703,6.43328, -JVASP-79522,2.913669, -JVASP-21211,5.328539, -JVASP-1195,3.299369, -JVASP-8082,4.01366, -JVASP-1186,4.359399, -JVASP-802,3.173946, -JVASP-8559,4.15756, -JVASP-14968,4.955972, -JVASP-43367,5.19643,1 -JVASP-22694,2.859628, -JVASP-3510,8.414733, -JVASP-36018,3.398808, -JVASP-90668,5.41301, -JVASP-110231,3.37147, -JVASP-149916,4.50935, -JVASP-1103,4.649357, -JVASP-1177,4.401338, -JVASP-1115,4.413161, -JVASP-1112,4.25148, -JVASP-25,10.080596, -JVASP-10037,5.945086, -JVASP-103127,4.46469, -JVASP-813,2.925166, -JVASP-1067,9.900264, -JVASP-825,2.945291, -JVASP-14616,2.815204, -JVASP-111005,7.988566, -JVASP-1002,3.755596, -JVASP-99732,6.70637, -JVASP-54,3.199349, -JVASP-133719,3.330381, -JVASP-1183,4.164542, -JVASP-62940,2.5113, -JVASP-14970,3.50887, -JVASP-34674,4.71557, -JVASP-107,3.128674, -JVASP-58349,5.125658, -JVASP-110,3.73948, -JVASP-1915,8.557623, -JVASP-816,2.876095, -JVASP-867,2.565951, -JVASP-34249,3.627494, -JVASP-1216,4.25138, -JVASP-32,5.210601, -JVASP-1201,3.859254, -JVASP-2376,5.381386, -JVASP-18983,5.34045, 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a/jarvis_leaderboard/contributions/matgl-direct/AI-SinglePropertyPrediction-surf_en-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,83 +0,0 @@ -id,prediction -Surface-JVASP-867_miller_1_0_0,1.212573475 -Surface-JVASP-825_miller_1_1_1,0.228317052 -Surface-JVASP-972_miller_1_1_1,0.599028303 -Surface-JVASP-1189_miller_1_0_0,0.138348022 -Surface-JVASP-963_miller_1_1_0,0.960211709 -Surface-JVASP-890_miller_0_1_1,1.139572308 -Surface-JVASP-1327_miller_1_0_0,0 -Surface-JVASP-816_miller_1_1_0,0.678377236 -Surface-JVASP-1008_miller_1_1_1,1.042963662 -Surface-JVASP-963_miller_1_1_1,0.681061567 -Surface-JVASP-890_miller_1_1_1,0.265650013 -Surface-JVASP-1195_miller_1_0_0,0.475424707 -Surface-JVASP-963_miller_0_1_1,0.871779137 -Surface-JVASP-62940_miller_1_1_0,0.011180096 -Surface-JVASP-8118_miller_1_1_0,1.392540928 -Surface-JVASP-1192_miller_1_0_0,0.232131495 -Surface-JVASP-1180_miller_1_0_0,0.730288037 -Surface-JVASP-133719_miller_1_0_0,0 -Surface-JVASP-963_miller_1_0_0,0.871783366 -Surface-JVASP-816_miller_0_1_1,0.556477652 -Surface-JVASP-96_miller_1_0_0,0.212779572 -Surface-JVASP-8184_miller_1_0_0,0.586213014 -Surface-JVASP-36408_miller_1_0_0,0.66738348 -Surface-JVASP-1109_miller_1_1_1,0.218336481 -Surface-JVASP-62940_miller_1_0_0,2.874557341 -Surface-JVASP-62940_miller_1_1_1,2.977890583 -Surface-JVASP-8184_miller_1_1_1,0.640149091 -Surface-JVASP-1029_miller_1_0_0,1.34640674 -Surface-JVASP-30_miller_1_1_1,1.394563805 -Surface-JVASP-8158_miller_1_0_0,1.335360248 -Surface-JVASP-972_miller_1_1_0,0.957469696 -Surface-JVASP-825_miller_1_1_0,0.331447145 -Surface-JVASP-943_miller_1_0_0,1.765235624 -Surface-JVASP-825_miller_1_0_0,0.32228788 -Surface-JVASP-105410_miller_1_0_0,0.444531829 -Surface-JVASP-8118_miller_1_0_0,1.274070619 -Surface-JVASP-8003_miller_1_0_0,0.163771688 -Surface-JVASP-1372_miller_1_0_0,0.589403488 -Surface-JVASP-1312_miller_1_0_0,0.9164925 -Surface-JVASP-1195_miller_1_1_1,0.491539785 -Surface-JVASP-890_miller_1_1_0,0.256824546 -Surface-JVASP-1002_miller_1_0_0,1.809703423 -Surface-JVASP-1109_miller_1_0_0,0.219623702 -Surface-JVASP-813_miller_1_1_1,0.459245439 -Surface-JVASP-1029_miller_1_1_1,1.045572442 -Surface-JVASP-802_miller_1_1_1,0.50449913 -Surface-JVASP-1002_miller_0_1_1,1.809703151 -Surface-JVASP-813_miller_1_1_0,0.431180362 -Surface-JVASP-10591_miller_1_0_0,0.771037353 -Surface-JVASP-36018_miller_1_0_0,0.744335568 -Surface-JVASP-816_miller_1_0_0,0.556474146 -Surface-JVASP-943_miller_1_1_1,2.175786353 -Surface-JVASP-7836_miller_1_0_0,1.158962688 -Surface-JVASP-1174_miller_1_0_0,0.209313949 -Surface-JVASP-8118_miller_1_1_1,1.450848863 -Surface-JVASP-1002_miller_1_1_1,0.933162471 -Surface-JVASP-972_miller_0_1_1,0.832753024 -Surface-JVASP-39_miller_1_0_0,1.808355189 -Surface-JVASP-861_miller_1_1_1,2.297965727 -Surface-JVASP-802_miller_1_1_0,0.505197455 -Surface-JVASP-890_miller_1_0_0,1.139572308 -Surface-JVASP-10591_miller_1_1_1,0.407945449 -Surface-JVASP-816_miller_1_1_1,0.2416281 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-JVASP-1174_As,0.75570449 -JVASP-890_Ge,1.550513152 -JVASP-1312_B,0.387637511 -JVASP-1192_Cd,2.453244681 \ No newline at end of file diff --git a/jarvis_leaderboard/contributions/matgl-direct/AI-SinglePropertyPrediction-vac_en-dft_3d_chipsff-test-mae.csv.zip b/jarvis_leaderboard/contributions/matgl-direct/AI-SinglePropertyPrediction-vac_en-dft_3d_chipsff-test-mae.csv.zip index 9a495aac98b8cdb49be1f12efbc0824b23522cf1..a97a94d1e85c19cca1d0ac91c06312a659c6dba0 100644 GIT binary patch delta 558 zcmaFEx|&rYz?+#xgn@y9gTZ)NYvk`&r<~6+GBBKCo+#m3KiNB9*ioS6{ZHLbegXF^c#6u1b$+vKYGYx$*HKI=GzZNn^tEA&4^>2`tG{AkiX;4ij`@QSxmO>5Yx1i0R}62q24B>?sbiX9T$6i$SE}(zuJeo4ysZDUCKp^6+1pxwXzH&i zS2ix0W^~K>VmDKpK~KzfHojPmqs~Ter#;S859Zh?5SUY$=+<-Tptyc^S7GO=gWE#( znhNCqeiycL!=xj*2a?1!WLjtVnAeEE%h5S#6y(y)>fyK{Bs=#1d8M~M+Qc57^8Bw} zv5QBR^IdZ7hA#O!Cjp)WJ@cj++cu|8spl{8IG5QfCWaW4z0m*>Nj? z<@#n8(GyG@mfIG;|NrIn!9#*g@x7|wQWm~w`I;!dp}^y9?D7cixX%x>cM4vZbaKP> rv>iKl*9UkrGKnx_i);o4J75xkfhCO~mZRrH1)Is&m;~4~nLvC1cr*ax delta 619 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a/jarvis_leaderboard/contributions/orb-v2/AI-SinglePropertyPrediction-b-dft_3d_chipsff-test-mae.csv b/jarvis_leaderboard/contributions/orb-v2/AI-SinglePropertyPrediction-b-dft_3d_chipsff-test-mae.csv deleted file mode 100644 index 10861299c..000000000 --- a/jarvis_leaderboard/contributions/orb-v2/AI-SinglePropertyPrediction-b-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,3.886008, -JVASP-10591,3.852328, -JVASP-8118,3.091871, -JVASP-8003,4.188313, -JVASP-1222,3.835514, -JVASP-106363,7.065575, -JVASP-1109,4.39446, -JVASP-96,4.06248, -JVASP-20092,3.385502, -JVASP-30,3.215465, -JVASP-1372,4.048259, -JVASP-23,4.687264, -JVASP-105410,3.956655, -JVASP-36873,3.736126, -JVASP-113,5.2694, -JVASP-7836,2.562704, -JVASP-861,2.466262, -JVASP-9117,5.40208, -JVASP-108770,4.53865, -JVASP-9147,5.1965, -JVASP-1180,3.580894, -JVASP-10703,6.46309, -JVASP-79522,2.929686, -JVASP-21211,4.28903, -JVASP-1195,3.286503, -JVASP-8082,3.94181, 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7cae89772..000000000 --- a/jarvis_leaderboard/contributions/orb-v2/AI-SinglePropertyPrediction-c-dft_3d_chipsff-test-mae.csv +++ /dev/null @@ -1,105 +0,0 @@ -id,prediction,unconverged -JVASP-8184,6.37642, -JVASP-10591,18.90432, -JVASP-8118,5.07621, -JVASP-8003,4.1887, -JVASP-1222,19.176275, -JVASP-106363,7.065802, -JVASP-1109,11.42203, -JVASP-96,4.06257, -JVASP-20092,3.38496, -JVASP-30,5.24668, -JVASP-1372,4.04826, -JVASP-23,4.68813, -JVASP-105410,3.9566, -JVASP-36873,3.736126, -JVASP-113,5.401251, -JVASP-7836,2.5627, -JVASP-861,2.46637, -JVASP-9117,5.40509, -JVASP-108770,6.45629, -JVASP-9147,5.316993, -JVASP-1180,5.80112, -JVASP-10703,6.52829, -JVASP-79522,5.175166, -JVASP-21211,5.13633, -JVASP-1195,5.31882, -JVASP-8082,3.94141, -JVASP-1186,4.37291, -JVASP-802,5.06535, -JVASP-8559,4.06993, -JVASP-14968,4.900688, -JVASP-43367,10.18355, -JVASP-22694,2.994115, -JVASP-3510,8.781777, -JVASP-36018,3.257358, -JVASP-90668,6.688243, -JVASP-110231,5.57263, -JVASP-149916,12.82595, 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