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=-is_stable&page=12122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12120",
"results": [
{
"id": "mp-1216938",
"created_at": "2022-09-04T14:42:54.551336Z",
"structure_string": "Ti1 Cu3 O4\n1.0\n1.504936 -2.606626 0.000000\n1.504936 2.606626 0.000000\n0.000000 0.000000 11.606194\nTi Cu O\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.254987 Cu\n0.666667 0.333333 0.745013 Cu\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.410454 O\n0.666667 0.333333 0.589546 O\n0.666667 0.333333 0.907820 O\n0.333333 0.666667 0.092180 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-O-Ti",
"density": 5.516474740115631,
"density_atomic": 0.08785640161887194,
"volume": 91.05767880984514,
"volume_molar": 6.85452698839696,
"formula_full": "Ti1 Cu3 O4",
"formula_reduced": "TiCu3O4",
"formula_anonymous": "AB3C4",
"energy": -52.60680787,
"energy_per_atom": -6.57585098375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.85880787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2384965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.489000Z",
"spacegroup": 164
},
{
"id": "mp-1217689",
"created_at": "2022-09-04T14:42:54.556380Z",
"structure_string": "Tb2 Al1 Cu1\n1.0\n3.471054 0.000000 0.000000\n0.000000 3.471054 0.000000\n0.000000 0.000000 7.456289\nTb Al Cu\n2 1 1\ndirect\n0.500000 0.500000 0.261407 Tb\n0.500000 0.500000 0.738593 Tb\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tb",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Tb",
"density": 7.548596584102646,
"density_atomic": 0.04452608575958618,
"volume": 89.8349794679364,
"volume_molar": 13.524972288190574,
"formula_full": "Tb2 Al1 Cu1",
"formula_reduced": "Tb2AlCu",
"formula_anonymous": "ABC2",
"energy": -18.33459184,
"energy_per_atom": -4.58364796,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.33459184,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0278287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.678000Z",
"spacegroup": 123
},
{
"id": "mp-758457",
"created_at": "2022-09-04T14:42:54.570963Z",
"structure_string": "Li4 Ti4 P16 O48\n1.0\n4.855541 -5.876993 0.000000\n4.855541 5.876993 0.000000\n0.000000 0.000000 17.137182\nLi Ti P O\n4 4 16 48\ndirect\n0.198114 0.093400 0.637763 Li\n0.906600 0.801886 0.862237 Li\n0.801886 0.906600 0.137763 Li\n0.093400 0.198114 0.362237 Li\n0.581612 0.970968 0.869285 Ti\n0.029032 0.418388 0.630715 Ti\n0.418388 0.029032 0.369285 Ti\n0.970968 0.581612 0.130715 Ti\n0.035237 0.759359 0.342644 P\n0.240641 0.964763 0.157356 P\n0.307887 0.781391 0.012232 P\n0.218609 0.692113 0.487768 P\n0.376010 0.623990 0.750000 P\n0.254674 0.338904 0.190757 P\n0.661096 0.745326 0.309243 P\n0.353262 0.353262 0.500000 P\n0.646738 0.646738 0.000000 P\n0.338904 0.254674 0.809243 P\n0.745326 0.661096 0.690757 P\n0.623990 0.376010 0.250000 P\n0.781391 0.307887 0.987768 P\n0.692113 0.218609 0.512232 P\n0.759359 0.035237 0.657356 P\n0.964763 0.240641 0.842644 P\n0.050544 0.859820 0.145788 O\n0.140180 0.949456 0.354212 O\n0.342073 0.958531 0.230249 O\n0.041469 0.657927 0.269751 O\n0.120282 0.679847 0.018743 O\n0.320153 0.879718 0.481257 O\n0.090096 0.639205 0.413376 O\n0.360795 0.909904 0.086624 O\n0.109983 0.638889 0.560053 O\n0.361111 0.890017 0.939947 O\n0.414118 0.794158 0.796876 O\n0.205842 0.585882 0.703124 O\n0.513233 0.805444 0.353967 O\n0.194556 0.486767 0.146033 O\n0.443966 0.642009 0.022905 O\n0.357991 0.556034 0.477095 O\n0.779065 0.833664 0.633511 O\n0.166336 0.220935 0.866489 O\n0.529656 0.610653 0.688111 O\n0.389347 0.470344 0.811889 O\n0.237490 0.305522 0.571665 O\n0.694478 0.762510 0.928335 O\n0.183091 0.296476 0.269960 O\n0.703524 0.816909 0.230040 O\n0.296476 0.183091 0.730040 O\n0.816909 0.703524 0.769960 O\n0.305522 0.237490 0.428335 O\n0.762510 0.694478 0.071665 O\n0.610653 0.529656 0.311889 O\n0.470344 0.389347 0.188111 O\n0.220935 0.166336 0.133511 O\n0.833664 0.779065 0.366489 O\n0.642009 0.443966 0.977095 O\n0.556034 0.357991 0.522905 O\n0.805444 0.513233 0.646033 O\n0.486767 0.194556 0.853967 O\n0.794158 0.414118 0.203124 O\n0.585882 0.205842 0.296876 O\n0.638889 0.109983 0.439947 O\n0.890017 0.361111 0.060053 O\n0.639205 0.090096 0.586624 O\n0.909904 0.360795 0.913376 O\n0.679847 0.120282 0.981257 O\n0.879718 0.320153 0.518743 O\n0.657927 0.041469 0.730249 O\n0.958531 0.342073 0.769751 O\n0.949456 0.140180 0.645788 O\n0.859820 0.050544 0.854212 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.517471755487342,
"density_atomic": 0.07361567399318389,
"volume": 978.0525816644226,
"volume_molar": 8.180514329811874,
"formula_full": "Li4 Ti4 P16 O48",
"formula_reduced": "LiTi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.30018322,
"energy_per_atom": -7.726391433611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.32418322,
"band_gap": 0.1128,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0473322,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.139000Z",
"spacegroup": 20
},
{
"id": "mp-978828",
"created_at": "2022-09-04T14:42:54.571273Z",
"structure_string": "Sm3 Zn1\n1.0\n-2.376557 2.376557 4.970761\n2.376557 -2.376557 4.970761\n2.376557 2.376557 -4.970761\nSm Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Sm\n0.250000 0.750000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"Zn"
],
"chemical_system": "Sm-Zn",
"density": 7.637141379825417,
"density_atomic": 0.03561891185231292,
"volume": 112.29989328661256,
"volume_molar": 16.907144117623996,
"formula_full": "Sm3 Zn1",
"formula_reduced": "Sm3Zn",
"formula_anonymous": "AB3",
"energy": -15.53073787,
"energy_per_atom": -3.8826844675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.53073787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0491107,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.496000Z",
"spacegroup": 139
},
{
"id": "mp-19431",
"created_at": "2022-09-04T14:42:53.293158Z",
"structure_string": "Li1 Y1 Mo3 O8\n1.0\n3.140778 -5.439987 0.000000\n3.140778 5.439987 0.000000\n0.000000 0.000000 4.962656\nLi Y Mo O\n1 1 3 8\ndirect\n0.000000 0.000000 0.683695 Li\n0.666667 0.333333 0.748008 Y\n0.169350 0.338700 0.247554 Mo\n0.661300 0.830650 0.247554 Mo\n0.169350 0.830650 0.247554 Mo\n0.000000 0.000000 0.040627 O\n0.007975 0.503987 0.041725 O\n0.496013 0.992025 0.041725 O\n0.496013 0.503987 0.041725 O\n0.333333 0.666667 0.464725 O\n0.305069 0.152534 0.482370 O\n0.847466 0.694931 0.482370 O\n0.847466 0.152534 0.482370 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Y",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-Y",
"density": 5.010176600827968,
"density_atomic": 0.07665916468300218,
"volume": 169.58181130406342,
"volume_molar": 7.855734907760224,
"formula_full": "Li1 Y1 Mo3 O8",
"formula_reduced": "LiYMo3O8",
"formula_anonymous": "ABC3D8",
"energy": -111.45881763,
"energy_per_atom": -8.573755202307693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.35681763,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.642000Z",
"spacegroup": 156
},
{
"id": "mp-1185169",
"created_at": "2022-09-04T14:42:53.439155Z",
"structure_string": "La1 Ce1 Mg2\n1.0\n0.000000 3.884711 3.884711\n3.884711 0.000000 3.884711\n3.884711 3.884711 0.000000\nLa Ce Mg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ce",
"Mg"
],
"chemical_system": "Ce-La-Mg",
"density": 4.6401130979971015,
"density_atomic": 0.03411566566314874,
"volume": 117.24818854467622,
"volume_molar": 17.652127381776495,
"formula_full": "La1 Ce1 Mg2",
"formula_reduced": "LaCeMg2",
"formula_anonymous": "ABC2",
"energy": -14.09847076,
"energy_per_atom": -3.52461769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.09847076,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0099832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.649000Z",
"spacegroup": 225
},
{
"id": "mp-554370",
"created_at": "2022-09-04T14:42:53.447525Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.630078 -0.049820 -0.155828\n-3.300881 7.056635 -2.522738\n-0.007854 -0.125008 11.224452\nTi S Cl O\n2 2 12 2\ndirect\n0.930419 0.767165 0.857587 Ti\n0.069581 0.232835 0.142413 Ti\n0.354530 0.023558 0.299933 S\n0.645470 0.976442 0.700067 S\n0.612261 0.501314 0.807631 Cl\n0.060759 0.826175 0.326866 Cl\n0.453219 0.229034 0.483415 Cl\n0.805270 0.890940 0.060083 Cl\n0.546781 0.770966 0.516585 Cl\n0.965823 0.265449 0.333153 Cl\n0.387739 0.498686 0.192369 Cl\n0.034177 0.734551 0.666847 Cl\n0.194730 0.109060 0.939917 Cl\n0.842234 0.319345 0.061096 Cl\n0.939241 0.173825 0.673134 Cl\n0.157766 0.680655 0.938904 Cl\n0.703603 0.894794 0.786771 O\n0.296397 0.105206 0.213229 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ti",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-O-S-Ti",
"density": 1.966946819944717,
"density_atomic": 0.034539861600610365,
"volume": 521.1370041992848,
"volume_molar": 17.435335525182246,
"formula_full": "Ti2 S2 Cl12 O2",
"formula_reduced": "TiSCl6O",
"formula_anonymous": "ABCD6",
"energy": -85.13728988000001,
"energy_per_atom": -4.729849437777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.39528988,
"band_gap": 2.6385,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005137,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.851000Z",
"spacegroup": 2
},
{
"id": "mp-758962",
"created_at": "2022-09-04T14:42:53.472761Z",
"structure_string": "Li12 Fe8 P12 O48\n1.0\n6.699507 7.127741 0.000000\n-6.699507 7.127741 0.000000\n0.000000 0.807508 9.747436\nLi Fe P O\n12 8 12 48\ndirect\n0.729333 0.539946 0.899349 Li\n0.984161 0.324153 0.029292 Li\n0.460054 0.270667 0.100651 Li\n0.675847 0.015839 0.970708 Li\n0.467990 0.015317 0.243167 Li\n0.984683 0.532010 0.756833 Li\n0.768336 0.842740 0.232834 Li\n0.157260 0.231664 0.767166 Li\n0.337545 0.999538 0.507424 Li\n0.500046 0.745225 0.402938 Li\n0.000462 0.662455 0.492576 Li\n0.254775 0.499954 0.597062 Li\n0.750121 0.471831 0.278942 Fe\n0.479062 0.755158 0.776504 Fe\n0.029662 0.970338 0.000000 Fe\n0.252275 0.747725 0.000000 Fe\n0.750800 0.249200 0.500000 Fe\n0.528169 0.249879 0.721058 Fe\n0.973255 0.026745 0.500000 Fe\n0.244842 0.520938 0.223496 Fe\n0.327546 0.450092 0.900963 P\n0.848074 0.173322 0.801827 P\n0.348483 0.049581 0.922405 P\n0.826678 0.151926 0.198173 P\n0.450394 0.320961 0.402949 P\n0.049050 0.346657 0.426875 P\n0.950419 0.651517 0.077595 P\n0.549908 0.672454 0.099037 P\n0.179821 0.839723 0.300587 P\n0.653343 0.950950 0.573125 P\n0.160277 0.820179 0.699413 P\n0.679039 0.549606 0.597051 P\n0.211304 0.405352 0.818866 O\n0.470003 0.382352 0.856948 O\n0.933183 0.287526 0.846166 O\n0.690600 0.189946 0.838248 O\n0.310856 0.412676 0.058121 O\n0.390527 0.117399 0.779030 O\n0.890535 0.031124 0.871722 O\n0.810054 0.309400 0.161752 O\n0.190759 0.085127 0.937223 O\n0.381733 0.461519 0.353313 O\n0.110087 0.391828 0.282320 O\n0.433437 0.094808 0.036221 O\n0.968876 0.109465 0.128278 O\n0.125039 0.826803 0.859376 O\n0.379152 0.889105 0.919132 O\n0.887323 0.377203 0.419759 O\n0.611362 0.332983 0.373650 O\n0.712474 0.066817 0.153834 O\n0.412267 0.200144 0.324386 O\n0.091397 0.434766 0.539478 O\n0.834819 0.124142 0.357896 O\n0.667017 0.388638 0.626350 O\n0.914873 0.809241 0.062777 O\n0.587324 0.689144 0.941879 O\n0.411782 0.310389 0.560327 O\n0.084130 0.191754 0.455085 O\n0.333971 0.610054 0.871465 O\n0.173197 0.874961 0.140624 O\n0.905192 0.566563 0.963779 O\n0.594648 0.788696 0.181134 O\n0.307717 0.901315 0.348242 O\n0.110895 0.620848 0.080868 O\n0.389946 0.666029 0.128535 O\n0.622797 0.112677 0.580241 O\n0.875858 0.165181 0.642104 O\n0.040683 0.893755 0.367771 O\n0.565234 0.908603 0.460522 O\n0.617648 0.529997 0.143052 O\n0.882601 0.609473 0.220970 O\n0.808246 0.915870 0.544915 O\n0.182666 0.681705 0.335408 O\n0.106245 0.959317 0.632229 O\n0.608172 0.889913 0.717680 O\n0.689611 0.588218 0.439673 O\n0.318295 0.817334 0.664592 O\n0.098685 0.692283 0.651758 O\n0.538481 0.618267 0.646687 O\n0.799856 0.587733 0.675614 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.9783420369729168,
"density_atomic": 0.08593594227986597,
"volume": 930.9259650573855,
"volume_molar": 7.007708998393022,
"formula_full": "Li12 Fe8 P12 O48",
"formula_reduced": "Li3Fe2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -576.17396316,
"energy_per_atom": -7.2021745395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -525.14996316,
"band_gap": 1.8979,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3277058,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.211000Z",
"spacegroup": 5
},
{
"id": "mp-1391883",
"created_at": "2022-09-04T14:42:53.484883Z",
"structure_string": "Ca1 Cr4 S8\n1.0\n6.093908 -3.597705 0.000000\n6.093908 3.597705 0.000000\n3.969905 0.000000 5.858246\nCa Cr S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.733999 0.287527 0.733999 S\n0.733999 0.733999 0.287527 S\n0.287527 0.733999 0.733999 S\n0.737677 0.737677 0.737677 S\n0.262323 0.262323 0.262323 S\n0.266001 0.266001 0.712473 S\n0.712473 0.266001 0.266001 S\n0.266001 0.712473 0.266001 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Cr",
"S"
],
"chemical_system": "Ca-Cr-S",
"density": 3.2618362292414114,
"density_atomic": 0.05060859829822047,
"volume": 256.87334637081057,
"volume_molar": 11.899441917978894,
"formula_full": "Ca1 Cr4 S8",
"formula_reduced": "Ca(CrS2)4",
"formula_anonymous": "AB4C8",
"energy": -85.80257855,
"energy_per_atom": -6.60019835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.77857855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5189922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.124000Z",
"spacegroup": 166
},
{
"id": "mp-1216611",
"created_at": "2022-09-04T14:42:53.510687Z",
"structure_string": "Tl1 In3\n1.0\n3.292527 0.000000 0.000000\n0.000000 3.292527 0.000000\n0.000000 0.000000 10.620154\nTl In\n1 3\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.729823 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.270177 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Tl",
"In"
],
"chemical_system": "In-Tl",
"density": 7.915953094966258,
"density_atomic": 0.034743253641047,
"volume": 115.13026503868502,
"volume_molar": 17.333266544976702,
"formula_full": "Tl1 In3",
"formula_reduced": "TlIn3",
"formula_anonymous": "AB3",
"energy": -10.55488735,
"energy_per_atom": -2.6387218375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.55488735,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.018572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.985000Z",
"spacegroup": 123
},
{
"id": "mp-13674",
"created_at": "2022-09-04T14:42:53.531013Z",
"structure_string": "Na8 Ge8 Au24\n1.0\n9.204860 0.000000 0.000000\n0.000000 9.204860 0.000000\n0.000000 0.000000 9.204860\nNa Ge Au\n8 8 24\ndirect\n0.099005 0.099005 0.099005 Na\n0.400995 0.900995 0.599005 Na\n0.599005 0.400995 0.900995 Na\n0.900995 0.599005 0.400995 Na\n0.900995 0.900995 0.900995 Na\n0.599005 0.099005 0.400995 Na\n0.400995 0.599005 0.099005 Na\n0.099005 0.400995 0.599005 Na\n0.112484 0.887516 0.387516 Ge\n0.887516 0.387516 0.112484 Ge\n0.612484 0.612484 0.612484 Ge\n0.612484 0.887516 0.112484 Ge\n0.887516 0.112484 0.612484 Ge\n0.112484 0.612484 0.887516 Ge\n0.387516 0.387516 0.387516 Ge\n0.387516 0.112484 0.887516 Ge\n0.590874 0.731471 0.361136 Au\n0.731471 0.361136 0.590874 Au\n0.768529 0.638864 0.090874 Au\n0.268529 0.861136 0.909126 Au\n0.638864 0.090874 0.768529 Au\n0.590874 0.768529 0.861136 Au\n0.861136 0.590874 0.768529 Au\n0.638864 0.409126 0.268529 Au\n0.090874 0.731471 0.138864 Au\n0.138864 0.090874 0.731471 Au\n0.909126 0.231471 0.361136 Au\n0.409126 0.268529 0.638864 Au\n0.361136 0.909126 0.231471 Au\n0.268529 0.638864 0.409126 Au\n0.231471 0.361136 0.909126 Au\n0.731471 0.138864 0.090874 Au\n0.090874 0.768529 0.638864 Au\n0.861136 0.909126 0.268529 Au\n0.909126 0.268529 0.861136 Au\n0.361136 0.590874 0.731471 Au\n0.138864 0.409126 0.231471 Au\n0.409126 0.231471 0.138864 Au\n0.231471 0.138864 0.409126 Au\n0.768529 0.861136 0.590874 Au\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Na",
"Ge",
"Au"
],
"chemical_system": "Au-Ge-Na",
"density": 11.693558974856671,
"density_atomic": 0.05128713375706764,
"volume": 779.9227032157512,
"volume_molar": 11.742010751712396,
"formula_full": "Na8 Ge8 Au24",
"formula_reduced": "NaGeAu3",
"formula_anonymous": "ABC3",
"energy": -135.94245333,
"energy_per_atom": -3.39856133325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.94245333,
"band_gap": 0.0626000000000006,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050977,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.407000Z",
"spacegroup": 205
},
{
"id": "mp-1245980",
"created_at": "2022-09-04T14:42:53.567937Z",
"structure_string": "Ga2 C3 N6\n1.0\n10.461097 -1.213535 -1.489159\n0.791337 2.958150 0.000000\n-0.669578 0.179119 4.991658\nGa C N\n2 3 6\ndirect\n0.282201 0.858899 0.781587 Ga\n0.717799 0.141101 0.218413 Ga\n0.670308 0.664846 0.696007 C\n0.329692 0.335154 0.303993 C\n0.000000 0.000000 0.500000 C\n0.328611 0.335694 0.547327 N\n0.671389 0.664306 0.452673 N\n0.335458 0.332272 0.062896 N\n0.664542 0.667728 0.937104 N\n0.901674 0.049163 0.302398 N\n0.098326 0.950837 0.697602 N\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ga",
"C",
"N"
],
"chemical_system": "C-Ga-N",
"density": 2.7606288510808357,
"density_atomic": 0.07046664950555777,
"volume": 156.10221398609877,
"volume_molar": 8.546086414290249,
"formula_full": "Ga2 C3 N6",
"formula_reduced": "Ga2(CN2)3",
"formula_anonymous": "A2B3C6",
"energy": -84.68756632,
"energy_per_atom": -7.698869665454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.52156632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.362000Z",
"spacegroup": 12
}
]
}