HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1759",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-created_at&page=1757",
"results": [
{
"id": "mp-1212954",
"created_at": "2022-09-04T14:47:08.625188Z",
"structure_string": "Er4 Ni2 Ru2 O12\n1.0\n5.691229 0.000000 0.000000\n0.000000 5.274673 0.000000\n0.000000 5.210516 7.658195\nEr Ni Ru O\n4 2 2 12\ndirect\n0.077055 0.721278 0.753368 Er\n0.922945 0.278722 0.246632 Er\n0.577055 0.278722 0.746632 Er\n0.422945 0.721278 0.253368 Er\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.450354 0.882007 0.746800 O\n0.549646 0.117993 0.253200 O\n0.950354 0.117993 0.753200 O\n0.049646 0.882007 0.246800 O\n0.802044 0.749788 0.568328 O\n0.197956 0.250212 0.431672 O\n0.302044 0.250212 0.931672 O\n0.697956 0.749788 0.068328 O\n0.311955 0.629417 0.558728 O\n0.688045 0.370583 0.441272 O\n0.811955 0.370583 0.941272 O\n0.188045 0.629417 0.058728 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Er",
"Ni",
"Ru",
"O"
],
"chemical_system": "Er-Ni-O-Ru",
"density": 8.527221038977922,
"density_atomic": 0.0869965385892959,
"volume": 229.8942041179189,
"volume_molar": 6.922276285531396,
"formula_full": "Er4 Ni2 Ru2 O12",
"formula_reduced": "Er2NiRuO6",
"formula_anonymous": "ABC2D6",
"energy": -161.20626517,
"energy_per_atom": -8.060313258499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.88026517,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.636000Z",
"spacegroup": 14
},
{
"id": "mp-756341",
"created_at": "2022-09-04T14:47:08.624927Z",
"structure_string": "Cd2 Ni4 O8\n1.0\n0.000048 5.833698 0.000028\n2.916788 -2.916802 4.699452\n5.833681 0.000048 -0.000034\nCd Ni O\n2 4 8\ndirect\n0.999996 0.000003 0.999994 Cd\n0.750005 0.500002 0.750003 Cd\n0.374987 0.249992 0.374997 Ni\n0.875012 0.250009 0.374979 Ni\n0.374986 0.749994 0.375025 Ni\n0.375019 0.749985 0.875015 Ni\n0.146203 0.292416 0.139509 O\n0.603792 0.207586 0.181915 O\n0.568084 0.707591 0.146202 O\n0.139508 0.707589 0.146203 O\n0.603795 0.207586 0.610491 O\n0.146203 0.292413 0.568083 O\n0.181918 0.792417 0.603791 O\n0.610495 0.792417 0.603794 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Cd",
"Ni",
"O"
],
"chemical_system": "Cd-Ni-O",
"density": 6.100808346491,
"density_atomic": 0.08753693433434878,
"volume": 159.9324914272959,
"volume_molar": 6.879542681947637,
"formula_full": "Cd2 Ni4 O8",
"formula_reduced": "Cd(NiO2)2",
"formula_anonymous": "AB2C4",
"energy": -79.72593521,
"energy_per_atom": -5.6947096578571434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.06593521,
"band_gap": 0.125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9930932,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.927000Z",
"spacegroup": 141
},
{
"id": "mp-561328",
"created_at": "2022-09-04T14:47:08.623753Z",
"structure_string": "Sb4 Se4 Br12 F24\n1.0\n8.524943 0.000000 0.000000\n0.000000 9.724287 0.000000\n0.000000 0.000000 12.857966\nSb Se Br F\n4 4 12 24\ndirect\n0.812553 0.459962 0.183411 Sb\n0.687447 0.540038 0.683411 Sb\n0.187447 0.959962 0.316589 Sb\n0.312553 0.040038 0.816589 Sb\n0.364319 0.466169 0.970930 Se\n0.135681 0.533831 0.470930 Se\n0.864319 0.033831 0.029070 Se\n0.635681 0.966169 0.529070 Se\n0.859652 0.988910 0.630463 Br\n0.860515 0.825089 0.942319 Br\n0.359652 0.511090 0.369537 Br\n0.209369 0.684022 0.602073 Br\n0.140348 0.488910 0.869537 Br\n0.290631 0.315978 0.102073 Br\n0.790631 0.184022 0.897927 Br\n0.640348 0.011090 0.130463 Br\n0.360515 0.674911 0.057681 Br\n0.139485 0.325089 0.557681 Br\n0.709369 0.815978 0.397927 Br\n0.639485 0.174911 0.442319 Br\n0.261212 0.139499 0.277168 F\n0.053977 0.952042 0.195834 F\n0.675884 0.459415 0.063716 F\n0.824116 0.540585 0.563716 F\n0.386232 0.220712 0.855347 F\n0.613768 0.720712 0.644653 F\n0.854889 0.619967 0.764014 F\n0.446023 0.047958 0.695834 F\n0.113768 0.779288 0.355347 F\n0.738788 0.639499 0.222832 F\n0.354889 0.880033 0.235986 F\n0.175884 0.040585 0.936284 F\n0.976008 0.542267 0.103314 F\n0.238788 0.860501 0.777168 F\n0.645111 0.380033 0.264014 F\n0.946023 0.452042 0.304166 F\n0.476008 0.957733 0.896686 F\n0.145111 0.119967 0.735986 F\n0.553977 0.547958 0.804166 F\n0.523992 0.457733 0.603314 F\n0.023992 0.042267 0.396686 F\n0.886232 0.279288 0.144653 F\n0.324116 0.959415 0.436284 F\n0.761212 0.360501 0.722832 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"Se",
"Br",
"F"
],
"chemical_system": "Br-F-Sb-Se",
"density": 3.4548432474391957,
"density_atomic": 0.04127918855577319,
"volume": 1065.9124255931208,
"volume_molar": 14.588806056260909,
"formula_full": "Sb4 Se4 Br12 F24",
"formula_reduced": "SbSe(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy": -180.51203287,
"energy_per_atom": -4.1025462015909095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.01603287,
"band_gap": 2.5975,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.462000Z",
"spacegroup": 19
},
{
"id": "mp-1216306",
"created_at": "2022-09-04T14:47:08.621628Z",
"structure_string": "U1 Co1 Cu1 Ge2\n1.0\n-2.016763 2.016763 4.922761\n2.016763 -2.016763 4.922761\n2.016763 2.016763 -4.922761\nU Co Cu Ge\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 U\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Cu\n0.623352 0.623352 0.000000 Ge\n0.376648 0.376648 0.000000 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"U",
"Co",
"Cu",
"Ge"
],
"chemical_system": "Co-Cu-Ge-U",
"density": 10.486709469375548,
"density_atomic": 0.06242974076627266,
"volume": 80.0900330295977,
"volume_molar": 9.646269047545733,
"formula_full": "U1 Co1 Cu1 Ge2",
"formula_reduced": "UCoCuGe2",
"formula_anonymous": "ABCD2",
"energy": -32.5917965,
"energy_per_atom": -6.5183593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.5917965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4533955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:58.108000Z",
"spacegroup": 119
},
{
"id": "mp-1226247",
"created_at": "2022-09-04T14:47:08.620168Z",
"structure_string": "Cr4 Ga1 Cu1 S8\n1.0\n0.000000 4.993274 4.993274\n4.993274 0.000000 4.993274\n4.993274 4.993274 0.000000\nCr Ga Cu S\n4 1 1 8\ndirect\n0.636365 0.121212 0.121212 Cr\n0.121212 0.636365 0.121212 Cr\n0.121212 0.121212 0.636365 Cr\n0.121212 0.121212 0.121212 Cr\n0.500000 0.500000 0.500000 Ga\n0.750000 0.750000 0.750000 Cu\n0.348864 0.883712 0.883712 S\n0.883712 0.348864 0.883712 S\n0.883712 0.883712 0.348864 S\n0.883712 0.883712 0.883712 S\n0.903430 0.365523 0.365523 S\n0.365523 0.903430 0.365523 S\n0.365523 0.365523 0.903430 S\n0.365523 0.365523 0.365523 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Ga",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Ga-S",
"density": 3.9865709081040697,
"density_atomic": 0.056226602979102765,
"volume": 248.992456563724,
"volume_molar": 10.7104830114638,
"formula_full": "Cr4 Ga1 Cu1 S8",
"formula_reduced": "Cr4GaCuS8",
"formula_anonymous": "ABC4D8",
"energy": -92.64351315,
"energy_per_atom": -6.617393796428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.61951315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9901496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.503000Z",
"spacegroup": 216
},
{
"id": "mp-726299",
"created_at": "2022-09-04T14:47:08.617752Z",
"structure_string": "As2 N2 O8\n1.0\n-2.336495 2.336495 5.281302\n2.336495 -2.336495 5.281302\n2.336495 2.336495 -5.281302\nAs N O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.690331 0.432885 0.257445 O\n0.574560 0.817115 0.757445 O\n0.175440 0.432885 0.742555 O\n0.059669 0.817115 0.242555 O\n0.567115 0.309669 0.742555 O\n0.182885 0.940331 0.757445 O\n0.567115 0.824560 0.257445 O\n0.182885 0.425440 0.242555 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"As",
"N",
"O"
],
"chemical_system": "As-N-O",
"density": 4.4038187124621055,
"density_atomic": 0.10405202589149512,
"volume": 115.32692321160123,
"volume_molar": 5.787624708316449,
"formula_full": "As2 N2 O8",
"formula_reduced": "AsNO4",
"formula_anonymous": "ABC4",
"energy": -68.09526354,
"energy_per_atom": -5.674605295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.59926354,
"band_gap": 3.4488,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.983000Z",
"spacegroup": 141
},
{
"id": "mp-1518780",
"created_at": "2022-09-04T14:47:08.617745Z",
"structure_string": "Ba1 Na1 Pr1 Mn1 O6\n1.0\n0.000000 -4.241820 -4.241820\n4.241820 0.000000 -4.241820\n4.241820 -4.241820 0.000000\nBa Na Pr Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Mn\n0.775011 0.224989 0.224989 O\n0.224989 0.775011 0.775011 O\n0.775011 0.224989 0.775011 O\n0.224989 0.775011 0.224989 O\n0.775011 0.775011 0.224989 O\n0.224989 0.224989 0.775011 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Pr",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Na-O-Pr",
"density": 4.918735220502263,
"density_atomic": 0.06551085958789855,
"volume": 152.6464476715131,
"volume_molar": 9.192583943918262,
"formula_full": "Ba1 Na1 Pr1 Mn1 O6",
"formula_reduced": "BaNaPrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.59654881,
"energy_per_atom": -6.9596548810000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.80654881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.188000Z",
"spacegroup": 216
},
{
"id": "mp-1235200",
"created_at": "2022-09-04T14:47:08.613701Z",
"structure_string": "Li1 Sm2 Cr2 O8\n1.0\n5.950507 -0.029630 -1.687210\n-3.391252 4.889666 -1.687210\n0.008609 0.016349 6.114069\nLi Sm Cr O\n1 2 2 8\ndirect\n0.105476 0.894524 0.750000 Li\n0.389711 0.610289 0.750000 Sm\n0.622713 0.377289 0.250001 Sm\n0.862633 0.137369 0.750000 Cr\n0.126477 0.873523 0.250000 Cr\n0.314920 0.238594 0.429848 O\n0.866915 0.293978 0.561747 O\n0.214073 0.277572 0.916211 O\n0.288076 0.866266 0.042497 O\n0.133735 0.711924 0.457502 O\n0.722428 0.785928 0.583790 O\n0.761406 0.685080 0.070151 O\n0.706022 0.133085 0.938254 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Sm",
"density": 5.045373905088894,
"density_atomic": 0.07319420832139802,
"volume": 177.6096811228096,
"volume_molar": 8.227619231232879,
"formula_full": "Li1 Sm2 Cr2 O8",
"formula_reduced": "LiSm2Cr2O8",
"formula_anonymous": "AB2C2D8",
"energy": -105.79548341,
"energy_per_atom": -8.138114108461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.30148341,
"band_gap": 0.7065999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0070746,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.718000Z",
"spacegroup": 5
},
{
"id": "mp-1177837",
"created_at": "2022-09-04T14:47:08.613325Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n-0.000011 -3.453871 4.907090\n2.946416 -8.310250 -2.180006\n6.003002 -0.033553 -0.023631\nLi Ti Fe O\n8 4 4 16\ndirect\n0.499973 0.000000 0.499999 Li\n0.999973 0.000000 0.000000 Li\n0.249972 0.500000 0.750000 Li\n0.749974 0.500000 0.250000 Li\n0.750030 0.499999 0.750003 Li\n0.250028 0.500000 0.250003 Li\n0.500028 0.000000 0.000004 Li\n0.000029 0.000000 0.500003 Li\n0.625002 0.249997 0.625002 Ti\n0.124998 0.250002 0.124999 Ti\n0.375000 0.749999 0.875001 Ti\n0.875002 0.750001 0.375000 Ti\n0.624995 0.249998 0.124988 Fe\n0.374990 0.750006 0.374991 Fe\n0.125008 0.249994 0.624998 Fe\n0.874994 0.750007 0.874991 Fe\n0.507613 0.484784 0.507633 O\n0.007610 0.484786 0.007631 O\n0.257613 0.984782 0.757633 O\n0.757612 0.984787 0.257632 O\n0.742388 0.015217 0.742369 O\n0.242389 0.015212 0.242371 O\n0.492388 0.515215 0.992369 O\n0.992391 0.515213 0.492371 O\n0.875000 0.250000 0.375001 O\n0.375001 0.250000 0.875001 O\n0.625001 0.750000 0.625001 O\n0.125001 0.750001 0.125001 O\n0.875000 0.249999 0.875000 O\n0.375002 0.250000 0.375002 O\n0.624999 0.750000 0.125000 O\n0.125001 0.749999 0.625002 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.169652680050104,
"density_atomic": 0.11062289387064393,
"volume": 289.2710439976282,
"volume_molar": 5.443846702330845,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -240.82788858,
"energy_per_atom": -7.525871518125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.81188858,
"band_gap": 0.9611000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.984000Z",
"spacegroup": 139
},
{
"id": "mp-1211791",
"created_at": "2022-09-04T14:47:08.612373Z",
"structure_string": "Lu4 S6 O40\n1.0\n0.000000 -6.497794 0.000000\n-6.516118 3.248897 1.275764\n-0.335666 0.000000 -18.245201\nLu S O\n4 6 40\ndirect\n0.812181 0.665339 0.603949 Lu\n0.187819 0.334661 0.396051 Lu\n0.146841 0.334661 0.896051 Lu\n0.853159 0.665339 0.103949 Lu\n0.758254 0.572290 0.911275 S\n0.241746 0.427710 0.088725 S\n0.185964 0.427710 0.588725 S\n0.814036 0.572290 0.411275 S\n0.700364 0.000000 0.750000 S\n0.299636 0.000000 0.250000 S\n0.333157 0.592590 0.816814 O\n0.666843 0.407410 0.183186 O\n0.740567 0.407410 0.683186 O\n0.259433 0.592590 0.316814 O\n0.317576 0.681509 0.932261 O\n0.682424 0.318491 0.067739 O\n0.636067 0.318491 0.567739 O\n0.363933 0.681509 0.432261 O\n0.520571 0.408181 0.887923 O\n0.479429 0.591819 0.112077 O\n0.112390 0.591819 0.612077 O\n0.887610 0.408181 0.387923 O\n0.769239 0.684675 0.987005 O\n0.230761 0.315325 0.012995 O\n0.084564 0.315325 0.512995 O\n0.915436 0.684675 0.487005 O\n0.518204 0.913448 0.801979 O\n0.481796 0.086552 0.198021 O\n0.604756 0.086552 0.698021 O\n0.395244 0.913448 0.301979 O\n0.817514 0.704505 0.853577 O\n0.182486 0.295495 0.146423 O\n0.113009 0.295495 0.646423 O\n0.886991 0.704505 0.353577 O\n0.439888 0.528798 0.586960 O\n0.560112 0.471202 0.413040 O\n0.911091 0.471202 0.913040 O\n0.088909 0.528798 0.086960 O\n0.114763 0.999509 0.865633 O\n0.885237 0.000491 0.134367 O\n0.115254 0.000491 0.634367 O\n0.884746 0.999509 0.365633 O\n0.786405 0.931448 0.567215 O\n0.213595 0.068552 0.432785 O\n0.854956 0.068552 0.932785 O\n0.145044 0.931448 0.067215 O\n0.752580 0.836294 0.708780 O\n0.247420 0.163706 0.291220 O\n0.916287 0.163706 0.791220 O\n0.083713 0.836294 0.208780 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Lu",
"S",
"O"
],
"chemical_system": "Lu-O-S",
"density": 3.281777673151513,
"density_atomic": 0.06449186970649871,
"volume": 775.2915247696967,
"volume_molar": 9.33782938439628,
"formula_full": "Lu4 S6 O40",
"formula_reduced": "Lu2S3O20",
"formula_anonymous": "A2B3C20",
"energy": -298.43832573000003,
"energy_per_atom": -5.9687665146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.95832573,
"band_gap": 0.2689999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9800838,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.437000Z",
"spacegroup": 15
},
{
"id": "mp-1217183",
"created_at": "2022-09-04T14:47:08.610568Z",
"structure_string": "Ti3 Cu1 Sn1\n1.0\n-2.352003 -4.073514 0.000000\n-4.704005 0.000000 0.000000\n0.000000 0.000000 -5.076873\nTi Cu Sn\n3 1 1\ndirect\n0.000048 0.999976 0.483036 Ti\n0.000048 0.999976 0.016964 Ti\n0.333263 0.333368 0.250000 Ti\n0.333422 0.333289 0.750000 Cu\n0.666618 0.666691 0.250000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Ti",
"density": 5.562152153758446,
"density_atomic": 0.05139687533188799,
"volume": 97.28217849262651,
"volume_molar": 11.716939446440831,
"formula_full": "Ti3 Cu1 Sn1",
"formula_reduced": "Ti3CuSn",
"formula_anonymous": "ABC3",
"energy": -30.85867231,
"energy_per_atom": -6.171734462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.85867231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1336254,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.681000Z",
"spacegroup": 187
},
{
"id": "mp-1100877",
"created_at": "2022-09-04T14:47:08.606198Z",
"structure_string": "Zn7 Ga22 Te40\n1.0\n3.984005 -0.000684 2.296682\n1.327054 3.754092 2.297206\n2.131544 1.532318 180.044952\nZn Ga Te\n7 22 40\ndirect\n0.000629 0.000641 0.024949 Zn\n0.996038 0.995837 0.050297 Zn\n0.999516 -0.000287 0.300028 Zn\n0.000032 0.000103 0.349994 Zn\n0.000897 0.000907 0.374924 Zn\n0.002916 0.002932 0.399777 Zn\n0.007493 0.007536 0.424436 Zn\n0.007267 0.007423 0.449452 Ga\n0.997554 0.997755 0.475175 Ga\n0.997214 0.997500 0.500184 Ga\n0.996233 0.996404 0.525271 Ga\n0.996336 0.996512 0.550265 Ga\n0.996798 0.997049 0.575222 Ga\n0.996454 0.996710 0.600251 Ga\n0.996361 0.996583 0.625251 Ga\n0.996408 0.996673 0.650252 Ga\n0.996566 0.996800 0.675246 Ga\n0.996527 0.996840 0.700239 Ga\n0.996345 0.996699 0.725257 Ga\n0.996264 0.996498 0.750258 Ga\n0.996675 0.996904 0.775236 Ga\n0.996663 0.996935 0.800239 Ga\n0.996247 0.996525 0.825261 Ga\n0.996401 0.996629 0.850258 Ga\n0.996112 0.996339 0.875269 Ga\n0.997364 0.997576 0.900185 Ga\n0.996185 0.996425 0.925278 Ga\n0.992959 0.993223 0.950507 Ga\n0.992833 0.992928 0.975528 Ga\n0.238540 0.238578 0.007122 Te\n0.249772 0.249746 0.031274 Te\n0.259142 0.259146 0.055574 Te\n0.246650 0.246645 0.081493 Te\n0.248059 0.248048 0.106409 Te\n0.248573 0.248551 0.131334 Te\n0.249600 0.249616 0.156280 Te\n0.249885 0.249854 0.181293 Te\n0.258409 0.258477 0.205606 Te\n0.246624 0.246592 0.231516 Te\n0.256718 0.256688 0.255735 Te\n0.238915 0.238868 0.282074 Te\n0.265161 0.265043 0.305120 Te\n0.238017 0.238071 0.332146 Te\n0.245928 0.245911 0.356558 Te\n0.248272 0.248187 0.381373 Te\n0.251524 0.251488 0.406130 Te\n0.259799 0.259695 0.430519 Te\n0.261710 0.261429 0.455401 Te\n0.254600 0.254339 0.480935 Te\n0.252527 0.252369 0.506062 Te\n0.252640 0.252458 0.531066 Te\n0.254313 0.254090 0.555943 Te\n0.253650 0.253412 0.580988 Te\n0.253229 0.252938 0.606032 Te\n0.253428 0.253205 0.630996 Te\n0.253342 0.253132 0.656012 Te\n0.253978 0.253677 0.680973 Te\n0.253600 0.253243 0.705999 Te\n0.253157 0.252994 0.731032 Te\n0.253554 0.253315 0.755987 Te\n0.254014 0.253761 0.780968 Te\n0.253384 0.253165 0.806020 Te\n0.252913 0.252681 0.831043 Te\n0.253781 0.253583 0.855987 Te\n0.253429 0.253234 0.880995 Te\n0.255587 0.255310 0.905852 Te\n0.248467 0.248243 0.931395 Te\n0.246909 0.246845 0.956482 Te\n0.242911 0.242774 0.981788 Te\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"Te"
],
"chemical_system": "Ga-Te-Zn",
"density": 4.420918315033234,
"density_atomic": 0.025888865251457473,
"volume": 2665.2384849550517,
"volume_molar": 23.26150915270792,
"formula_full": "Zn7 Ga22 Te40",
"formula_reduced": "Zn7(Ga11Te20)2",
"formula_anonymous": "A7B22C40",
"energy": -207.98036156,
"energy_per_atom": -3.0142081385507247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.10036156,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.7113883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.939000Z",
"spacegroup": 160
}
]
}