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=formation_energy&page=12142",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12140",
"results": [
{
"id": "mp-697025",
"created_at": "2022-09-04T14:48:03.129690Z",
"structure_string": "H8 I8\n1.0\n6.160672 6.203084 0.000000\n-6.160672 6.203084 0.000000\n0.000000 6.154826 7.715090\nH I\n8 8\ndirect\n0.560714 0.757395 0.020092 H\n0.242605 0.439286 0.479908 H\n0.439286 0.242605 0.979908 H\n0.757395 0.560714 0.520092 H\n0.766514 0.430005 0.998859 H\n0.569995 0.233486 0.501141 H\n0.233486 0.569995 0.001141 H\n0.430005 0.766514 0.498859 H\n0.745948 0.748880 0.023590 I\n0.251120 0.254052 0.476410 I\n0.254052 0.251120 0.976410 I\n0.748880 0.745948 0.523590 I\n0.765268 0.244237 0.996425 I\n0.755763 0.234732 0.503575 I\n0.234732 0.755763 0.003575 I\n0.244237 0.765268 0.496425 I\n",
"nsites": 16,
"nelements": 2,
"elements": [
"H",
"I"
],
"chemical_system": "H-I",
"density": 2.88167516890764,
"density_atomic": 0.027133963776862155,
"volume": 589.6668887589369,
"volume_molar": 22.194106285109875,
"formula_full": "H8 I8",
"formula_reduced": "HI",
"formula_anonymous": "AB",
"energy": -42.16395175,
"energy_per_atom": -2.635246984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.13195175,
"band_gap": 4.0739,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.581000Z",
"spacegroup": 15
},
{
"id": "mp-29986",
"created_at": "2022-09-04T14:48:03.223279Z",
"structure_string": "La4 Al4 I2\n1.0\n2.200013 -3.810535 0.000000\n2.200013 3.810535 0.000000\n0.000000 0.000000 17.700043\nLa Al I\n4 4 2\ndirect\n0.000000 0.000000 0.380810 La\n0.000000 0.000000 0.880810 La\n0.000000 0.000000 0.619190 La\n0.000000 0.000000 0.119190 La\n0.666667 0.333333 0.493839 Al\n0.333333 0.666667 0.993839 Al\n0.333333 0.666667 0.506161 Al\n0.666667 0.333333 0.006161 Al\n0.333333 0.666667 0.250000 I\n0.666667 0.333333 0.750000 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Al",
"I"
],
"chemical_system": "Al-I-La",
"density": 5.133008050465763,
"density_atomic": 0.033696475718210266,
"volume": 296.7669403656892,
"volume_molar": 17.871722877967063,
"formula_full": "La4 Al4 I2",
"formula_reduced": "La2Al2I",
"formula_anonymous": "AB2C2",
"energy": -46.54487597,
"energy_per_atom": -4.654487597,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.78687597,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.044086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.702000Z",
"spacegroup": 194
},
{
"id": "mp-1202616",
"created_at": "2022-09-04T14:48:03.063983Z",
"structure_string": "Hf24 Ge8\n1.0\n10.984228 0.000000 0.000000\n0.000000 10.984228 0.000000\n0.000000 0.000000 5.414472\nHf Ge\n24 8\ndirect\n0.716807 0.816101 0.503105 Hf\n0.283193 0.183899 0.503105 Hf\n0.216807 0.316101 0.996895 Hf\n0.783193 0.683899 0.996895 Hf\n0.183899 0.716807 0.496895 Hf\n0.816101 0.283193 0.496895 Hf\n0.683899 0.216807 0.003105 Hf\n0.316101 0.783193 0.003105 Hf\n0.641596 0.474927 0.724024 Hf\n0.358404 0.525073 0.724024 Hf\n0.141596 0.974927 0.775976 Hf\n0.858404 0.025073 0.775976 Hf\n0.525073 0.641596 0.275976 Hf\n0.474927 0.358404 0.275976 Hf\n0.025073 0.141596 0.224024 Hf\n0.974927 0.858404 0.224024 Hf\n0.605536 0.916512 0.025479 Hf\n0.394464 0.083488 0.025479 Hf\n0.105536 0.416512 0.474521 Hf\n0.894464 0.583488 0.474521 Hf\n0.083488 0.605536 0.974521 Hf\n0.916512 0.394464 0.974521 Hf\n0.583488 0.105536 0.525479 Hf\n0.416512 0.894464 0.525479 Hf\n0.704121 0.461856 0.218230 Ge\n0.295879 0.538144 0.218230 Ge\n0.204121 0.961856 0.281770 Ge\n0.795879 0.038144 0.281770 Ge\n0.538144 0.704121 0.781770 Ge\n0.461856 0.295879 0.781770 Ge\n0.038144 0.204121 0.718230 Ge\n0.961856 0.795879 0.718230 Ge\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Hf",
"Ge"
],
"chemical_system": "Ge-Hf",
"density": 12.365908808022878,
"density_atomic": 0.048984061102742976,
"volume": 653.2737237298621,
"volume_molar": 12.29408224722057,
"formula_full": "Hf24 Ge8",
"formula_reduced": "Hf3Ge",
"formula_anonymous": "AB3",
"energy": -290.99711164,
"energy_per_atom": -9.09365973875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.99711164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071192,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.734000Z",
"spacegroup": 86
},
{
"id": "mp-1229086",
"created_at": "2022-09-04T14:48:03.070608Z",
"structure_string": "Ag4 S4 O12 F4\n1.0\n-5.470320 0.000000 0.432863\n-0.024242 0.000000 -7.825467\n0.000000 -8.328937 0.000000\nAg S O F\n4 4 12 4\ndirect\n0.789955 0.795796 0.515559 Ag\n0.210045 0.204204 0.015559 Ag\n0.210733 0.211920 0.488962 Ag\n0.789267 0.788080 0.988962 Ag\n0.272186 0.651865 0.734467 S\n0.727814 0.348135 0.234467 S\n0.317061 0.824598 0.250835 S\n0.682939 0.175402 0.750835 S\n0.211343 0.885051 0.398932 O\n0.788657 0.114949 0.898932 O\n0.786369 0.114186 0.602192 O\n0.213631 0.885814 0.102192 O\n0.507257 0.752054 0.752831 O\n0.492743 0.247946 0.252831 O\n0.058684 0.751565 0.752584 O\n0.941316 0.248435 0.252584 O\n0.584866 0.828451 0.251889 O\n0.415134 0.171549 0.751889 O\n0.259813 0.529170 0.604897 O\n0.740187 0.470830 0.104897 O\n0.234118 0.623225 0.249728 F\n0.765882 0.376775 0.749728 F\n0.740000 0.464792 0.397124 F\n0.260000 0.535208 0.897124 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ag",
"S",
"O",
"F"
],
"chemical_system": "Ag-F-O-S",
"density": 3.8540124601468078,
"density_atomic": 0.06729646046602526,
"volume": 356.6309406735655,
"volume_molar": 8.948673850447586,
"formula_full": "Ag4 S4 O12 F4",
"formula_reduced": "AgSO3F",
"formula_anonymous": "ABCD3",
"energy": -133.1443074,
"energy_per_atom": -5.547679475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.0523074,
"band_gap": 2.4337,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.301000Z",
"spacegroup": 4
},
{
"id": "mp-763217",
"created_at": "2022-09-04T14:48:03.116994Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n10.179091 0.000000 0.000000\n0.000000 4.723726 0.000000\n0.000000 0.014185 5.915408\nLi Ni P O\n4 4 4 16\ndirect\n0.295723 0.745314 0.251384 Li\n0.801030 0.250760 0.245643 Li\n0.301030 0.749240 0.754357 Li\n0.795723 0.254686 0.748616 Li\n0.021345 0.737898 0.993416 Ni\n0.072397 0.237837 0.495416 Ni\n0.572397 0.762163 0.504584 Ni\n0.521345 0.262102 0.006584 Ni\n0.202176 0.169832 0.997186 P\n0.891504 0.674030 0.496372 P\n0.391504 0.325970 0.503628 P\n0.702176 0.830168 0.002814 P\n0.344087 0.047744 0.007070 O\n0.198060 0.494525 0.996371 O\n0.634276 0.970964 0.213945 O\n0.126540 0.030782 0.201579 O\n0.961271 0.533428 0.286935 O\n0.249539 0.447256 0.497759 O\n0.896129 0.998647 0.495415 O\n0.464842 0.467592 0.297668 O\n0.964842 0.532408 0.702332 O\n0.396129 0.001353 0.504585 O\n0.749539 0.552744 0.502241 O\n0.461271 0.466572 0.713065 O\n0.626540 0.969218 0.798421 O\n0.134276 0.029036 0.786055 O\n0.698060 0.505475 0.003629 O\n0.844087 0.952256 0.992930 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.750522812465108,
"density_atomic": 0.09844181938903838,
"volume": 284.4319637099051,
"volume_molar": 6.117461864658073,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -196.39451442,
"energy_per_atom": -7.014089800714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.23851442,
"band_gap": 3.9817,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.372000Z",
"spacegroup": 4
},
{
"id": "mp-1094022",
"created_at": "2022-09-04T14:48:03.155917Z",
"structure_string": "Zn8 Ga16 S32\n1.0\n0.000000 9.417560 10.009630\n6.052868 0.000000 10.009630\n6.052868 9.417560 0.000000\nZn Ga S\n8 16 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.744256 0.255744 0.744256 Zn\n0.255744 0.744256 0.255744 Zn\n0.505744 0.994256 0.505744 Zn\n0.994256 0.505744 0.994256 Zn\n0.160045 0.480832 0.593339 Ga\n0.593339 0.765783 0.160045 Ga\n0.480832 0.160045 0.765783 Ga\n0.765783 0.593339 0.480832 Ga\n0.089955 0.769168 0.656661 Ga\n0.656661 0.484217 0.089955 Ga\n0.769168 0.089955 0.484217 Ga\n0.484217 0.656661 0.769168 Ga\n0.511322 0.261425 0.241016 Ga\n0.241016 0.986236 0.511322 Ga\n0.261425 0.511322 0.986236 Ga\n0.986236 0.241016 0.261425 Ga\n0.738678 0.988575 0.008984 Ga\n0.008984 0.263764 0.738678 Ga\n0.988575 0.738678 0.263764 Ga\n0.263764 0.008984 0.988575 Ga\n0.036006 0.725662 0.032955 S\n0.032955 0.205378 0.036006 S\n0.725662 0.036006 0.205378 S\n0.205378 0.032955 0.725662 S\n0.213994 0.524338 0.217045 S\n0.217045 0.044622 0.213994 S\n0.524338 0.213994 0.044622 S\n0.044622 0.217045 0.524338 S\n0.529439 0.718321 0.538172 S\n0.538172 0.214068 0.529439 S\n0.718321 0.529439 0.214068 S\n0.214068 0.538172 0.718321 S\n0.720561 0.531679 0.711828 S\n0.711828 0.035932 0.720561 S\n0.531679 0.720561 0.035932 S\n0.035932 0.711828 0.531679 S\n0.787845 0.772649 0.963555 S\n0.963555 0.475951 0.787845 S\n0.772649 0.787845 0.475951 S\n0.475951 0.963555 0.772648 S\n0.462155 0.477352 0.286445 S\n0.286445 0.774049 0.462155 S\n0.477352 0.462155 0.774049 S\n0.774049 0.286445 0.477351 S\n0.447766 0.973860 0.314172 S\n0.314172 0.264202 0.447766 S\n0.973860 0.447766 0.264202 S\n0.264202 0.314172 0.973860 S\n0.802234 0.276140 0.935828 S\n0.935828 0.985798 0.802234 S\n0.276140 0.802234 0.985798 S\n0.985798 0.935828 0.276140 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"Ga",
"S"
],
"chemical_system": "Ga-S-Zn",
"density": 3.877802219222453,
"density_atomic": 0.04907275135664177,
"volume": 1141.1628337896457,
"volume_molar": 12.271862884217375,
"formula_full": "Zn8 Ga16 S32",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -232.25122835,
"energy_per_atom": -4.147343363392857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.15522835,
"band_gap": 0.3220999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.421000Z",
"spacegroup": 70
},
{
"id": "mp-1074815",
"created_at": "2022-09-04T14:48:03.159380Z",
"structure_string": "Mg14 Si8\n1.0\n3.290642 0.000000 0.000000\n0.043283 9.263410 0.000000\n0.116733 0.954511 14.280299\nMg Si\n14 8\ndirect\n0.622555 0.939060 0.126406 Mg\n0.144762 0.453923 0.506027 Mg\n0.646098 0.605817 0.647650 Mg\n0.647889 0.313680 0.364468 Mg\n0.632693 0.418787 0.171468 Mg\n0.642730 0.844402 0.770315 Mg\n0.640716 0.185150 0.577587 Mg\n0.641416 0.700677 0.430520 Mg\n0.149364 0.797803 0.956856 Mg\n0.139559 0.218411 0.050622 Mg\n0.654760 0.496206 0.968897 Mg\n0.644896 0.077206 0.902275 Mg\n0.586908 0.003643 0.385536 Mg\n0.130742 0.893089 0.577435 Mg\n0.145588 0.318316 0.856155 Si\n0.115098 0.147910 0.239923 Si\n0.139496 0.550657 0.304392 Si\n0.149586 0.358679 0.690868 Si\n0.155262 0.594299 0.817528 Si\n0.118557 0.675479 0.137682 Si\n0.116787 0.815784 0.281970 Si\n0.138187 0.087422 0.731807 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.15512945025155,
"density_atomic": 0.05053983935298618,
"volume": 435.30015689889836,
"volume_molar": 11.915630989523867,
"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -61.97148931,
"energy_per_atom": -2.8168858777272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.53948931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.895000Z",
"spacegroup": 1
},
{
"id": "mp-1216559",
"created_at": "2022-09-04T14:48:03.173494Z",
"structure_string": "Tl1 Co1 Ni1 Se2\n1.0\n-1.909343 1.909343 7.124301\n1.909343 -1.909343 7.124301\n1.909343 1.909343 -7.124301\nTl Co Ni Se\n1 1 1 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.500000 Co\n0.750000 0.250000 0.500000 Ni\n0.649830 0.649830 0.000000 Se\n0.350170 0.350170 0.000000 Se\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Tl",
"Co",
"Ni",
"Se"
],
"chemical_system": "Co-Ni-Se-Tl",
"density": 7.67108407378207,
"density_atomic": 0.04812822515471174,
"volume": 103.88914164042265,
"volume_molar": 12.512700687884053,
"formula_full": "Tl1 Co1 Ni1 Se2",
"formula_reduced": "TlCoNiSe2",
"formula_anonymous": "ABCD2",
"energy": -24.40767728,
"energy_per_atom": -4.881535456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46367728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.5644403,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.613000Z",
"spacegroup": 119
},
{
"id": "mp-1079914",
"created_at": "2022-09-04T14:48:03.240506Z",
"structure_string": "Hf4 Sb4\n1.0\n5.632466 0.000000 0.000000\n0.000000 5.632466 0.000000\n0.000000 0.000000 5.632466\nHf Sb\n4 4\ndirect\n0.356043 0.856043 0.643957 Hf\n0.856043 0.643957 0.356043 Hf\n0.643957 0.356043 0.856043 Hf\n0.143957 0.143957 0.143957 Hf\n0.656304 0.156304 0.343696 Sb\n0.156304 0.343696 0.656304 Sb\n0.343696 0.656304 0.156304 Sb\n0.843696 0.843696 0.843696 Sb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Sb"
],
"chemical_system": "Hf-Sb",
"density": 11.160826796506793,
"density_atomic": 0.04477073771175409,
"volume": 178.688143391921,
"volume_molar": 13.451064395615152,
"formula_full": "Hf4 Sb4",
"formula_reduced": "HfSb",
"formula_anonymous": "AB",
"energy": -61.4553276,
"energy_per_atom": -7.68191595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.6873276,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001126,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.832000Z",
"spacegroup": 198
},
{
"id": "mp-1228031",
"created_at": "2022-09-04T14:48:03.071903Z",
"structure_string": "Ba8 Sr1 B6 N12\n1.0\n8.047806 0.000000 0.000000\n0.000000 8.047806 0.000000\n0.000000 0.000000 8.047806\nBa Sr B N\n8 1 6 12\ndirect\n0.737982 0.737982 0.262018 Ba\n0.262018 0.262018 0.737982 Ba\n0.737982 0.262018 0.737982 Ba\n0.262018 0.737982 0.262018 Ba\n0.262018 0.737982 0.737982 Ba\n0.737982 0.262018 0.262018 Ba\n0.737982 0.737982 0.737982 Ba\n0.262018 0.262018 0.262018 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.500000 0.500000 0.167565 N\n0.000000 0.000000 0.668943 N\n0.000000 0.331057 0.000000 N\n0.500000 0.832435 0.500000 N\n0.331057 0.000000 0.000000 N\n0.832435 0.500000 0.500000 N\n0.000000 0.000000 0.331057 N\n0.500000 0.500000 0.832435 N\n0.000000 0.668943 0.000000 N\n0.500000 0.167565 0.500000 N\n0.668943 0.000000 0.000000 N\n0.167565 0.500000 0.500000 N\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"B",
"N"
],
"chemical_system": "B-Ba-N-Sr",
"density": 4.521211439834103,
"density_atomic": 0.05180017988222908,
"volume": 521.2337111837483,
"volume_molar": 11.62571399113229,
"formula_full": "Ba8 Sr1 B6 N12",
"formula_reduced": "Ba8Sr(BN2)6",
"formula_anonymous": "AB6C8D12",
"energy": -189.09610668,
"energy_per_atom": -7.003559506666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.76410668,
"band_gap": 2.038,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.580000Z",
"spacegroup": 221
},
{
"id": "mp-555913",
"created_at": "2022-09-04T14:48:03.079013Z",
"structure_string": "Y4 Mo4 O16 F4\n1.0\n12.460772 0.000000 0.000000\n0.000000 5.279353 0.000000\n0.000000 2.645632 6.207312\nY Mo O F\n4 4 16 4\ndirect\n0.051468 0.360998 0.799988 Y\n0.948532 0.639002 0.200012 Y\n0.448532 0.360998 0.299988 Y\n0.551468 0.639002 0.700012 Y\n0.356631 0.078333 0.869946 Mo\n0.856631 0.921667 0.630054 Mo\n0.143369 0.078333 0.369946 Mo\n0.643369 0.921667 0.130054 Mo\n0.777168 0.807603 0.205126 O\n0.569017 0.996561 0.336927 O\n0.722832 0.807603 0.705126 O\n0.434627 0.307958 0.961994 O\n0.222832 0.192397 0.794874 O\n0.846910 0.237918 0.407513 O\n0.346910 0.762082 0.092487 O\n0.653090 0.237918 0.907513 O\n0.277168 0.192397 0.294874 O\n0.930983 0.996561 0.836927 O\n0.934627 0.692042 0.538006 O\n0.565373 0.692042 0.038006 O\n0.153090 0.762082 0.592487 O\n0.430983 0.003439 0.663073 O\n0.069017 0.003439 0.163073 O\n0.065373 0.307958 0.461994 O\n0.902128 0.455271 0.963462 F\n0.402128 0.544729 0.536538 F\n0.097872 0.544729 0.036538 F\n0.597872 0.455271 0.463462 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Y",
"Mo",
"O",
"F"
],
"chemical_system": "F-Mo-O-Y",
"density": 4.356706499932605,
"density_atomic": 0.06856915617087563,
"volume": 408.3468656114635,
"volume_molar": 8.78257965577513,
"formula_full": "Y4 Mo4 O16 F4",
"formula_reduced": "YMoO4F",
"formula_anonymous": "ABCD4",
"energy": -239.54818951,
"energy_per_atom": -8.555292482499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.90018951,
"band_gap": 3.5035,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016465,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.083000Z",
"spacegroup": 14
},
{
"id": "mp-1358222",
"created_at": "2022-09-04T14:48:03.085628Z",
"structure_string": "Li2 Ti4 P6 O24\n1.0\n8.445624 0.000000 0.000000\n-4.179746 7.349355 0.000000\n-0.027822 -4.835154 7.514165\nLi Ti P O\n2 4 6 24\ndirect\n0.076213 0.248839 0.141332 Li\n0.923787 0.751161 0.858668 Li\n0.363063 0.652266 0.063460 Ti\n0.851280 0.147942 0.567625 Ti\n0.148720 0.852058 0.432375 Ti\n0.636937 0.347734 0.936540 Ti\n0.753692 0.972050 0.251611 P\n0.031136 0.536857 0.243738 P\n0.534030 0.750017 0.747765 P\n0.465970 0.249983 0.252235 P\n0.968864 0.463143 0.756262 P\n0.246308 0.027950 0.748389 P\n0.105186 0.727216 0.277468 O\n0.504394 0.239355 0.105509 O\n0.552018 0.827993 0.189291 O\n0.788621 0.170271 0.101424 O\n0.854358 0.537056 0.075062 O\n0.384188 0.798691 0.567917 O\n0.910101 0.904504 0.285133 O\n0.774419 0.992048 0.421130 O\n0.186308 0.518008 0.212234 O\n0.980303 0.368272 0.407838 O\n0.528129 0.545287 0.795919 O\n0.262687 0.109482 0.261147 O\n0.737313 0.890518 0.738853 O\n0.471871 0.454713 0.204081 O\n0.019697 0.631728 0.592162 O\n0.813692 0.481992 0.787766 O\n0.225581 0.007952 0.578870 O\n0.089899 0.095496 0.714867 O\n0.615812 0.201309 0.432083 O\n0.145642 0.462944 0.924938 O\n0.211379 0.829729 0.898576 O\n0.447982 0.172007 0.810709 O\n0.495606 0.760645 0.894491 O\n0.894814 0.272784 0.722532 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7598719763008677,
"density_atomic": 0.07718640340634442,
"volume": 466.4033872711958,
"volume_molar": 7.8020745807998155,
"formula_full": "Li2 Ti4 P6 O24",
"formula_reduced": "LiTi2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -125.7691973,
"energy_per_atom": -3.493588813888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.2811973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9946342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.934000Z",
"spacegroup": 2
}
]
}