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=1729",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=1727",
"results": [
{
"id": "mp-17953",
"created_at": "2022-09-04T14:39:22.407749Z",
"structure_string": "Mg4 Nb8 O24\n1.0\n5.095334 0.000000 0.000000\n0.000000 5.820500 0.000000\n0.000000 0.000000 14.407278\nMg Nb O\n4 8 24\ndirect\n0.750000 0.834594 0.000000 Mg\n0.250000 0.665406 0.500000 Mg\n0.250000 0.165406 0.000000 Mg\n0.750000 0.334594 0.500000 Mg\n0.753146 0.816642 0.659813 Nb\n0.253146 0.683358 0.840187 Nb\n0.746854 0.816642 0.340187 Nb\n0.246854 0.683358 0.159813 Nb\n0.753146 0.316642 0.840187 Nb\n0.253146 0.183358 0.659813 Nb\n0.746854 0.316642 0.159813 Nb\n0.246854 0.183358 0.340187 Nb\n0.418240 0.374045 0.244519 O\n0.918240 0.125955 0.255481 O\n0.081760 0.374045 0.755481 O\n0.581760 0.125955 0.744519 O\n0.581760 0.625955 0.755481 O\n0.081760 0.874045 0.744519 O\n0.918240 0.625955 0.244519 O\n0.418240 0.874045 0.255481 O\n0.090474 0.383985 0.421284 O\n0.590474 0.116015 0.078716 O\n0.409526 0.383985 0.578716 O\n0.909526 0.116015 0.921284 O\n0.571293 0.605939 0.095917 O\n0.071293 0.894061 0.404083 O\n0.928707 0.605939 0.904083 O\n0.428707 0.894061 0.595917 O\n0.428707 0.394061 0.904083 O\n0.928707 0.105939 0.595917 O\n0.071293 0.394061 0.095917 O\n0.571293 0.105939 0.404083 O\n0.090474 0.883985 0.078716 O\n0.590474 0.616015 0.421284 O\n0.409526 0.883985 0.921284 O\n0.909526 0.616015 0.578716 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"O"
],
"chemical_system": "Mg-Nb-O",
"density": 4.758582694717729,
"density_atomic": 0.08425343451617569,
"volume": 427.2822847724791,
"volume_molar": 7.147650175428537,
"formula_full": "Mg4 Nb8 O24",
"formula_reduced": "MgNb2O6",
"formula_anonymous": "AB2C6",
"energy": -317.61717494000004,
"energy_per_atom": -8.82269930388889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -301.12917494,
"band_gap": 3.233,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021414,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.563000Z",
"spacegroup": 60
},
{
"id": "mp-1203570",
"created_at": "2022-09-04T14:39:22.433675Z",
"structure_string": "Zn2 H32 I4 O32\n1.0\n5.571112 0.000000 0.000000\n0.000000 10.827343 0.000000\n0.000000 4.715568 11.071236\nZn H I O\n2 32 4 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.597973 0.635953 0.396752 H\n0.097973 0.364047 0.103248 H\n0.402027 0.364047 0.603248 H\n0.902027 0.635953 0.896752 H\n0.365012 0.485411 0.329541 H\n0.865012 0.514589 0.170459 H\n0.634988 0.514589 0.670459 H\n0.134988 0.485411 0.829541 H\n0.166939 0.753942 0.111889 H\n0.666939 0.246058 0.388111 H\n0.833061 0.246058 0.888111 H\n0.333061 0.753942 0.611889 H\n0.269111 0.810264 0.976251 H\n0.769111 0.189736 0.523749 H\n0.730889 0.189736 0.023749 H\n0.230889 0.810264 0.476251 H\n0.763838 0.789012 0.153558 H\n0.263838 0.210988 0.346442 H\n0.236162 0.210988 0.846442 H\n0.736162 0.789012 0.653558 H\n0.547672 0.879894 0.083035 H\n0.047672 0.120106 0.416965 H\n0.452328 0.120106 0.916965 H\n0.952328 0.879894 0.583035 H\n0.168200 0.111892 0.158549 H\n0.668200 0.888108 0.341451 H\n0.831800 0.888108 0.841451 H\n0.331800 0.111892 0.658549 H\n0.154984 0.950531 0.229315 H\n0.654984 0.049469 0.270685 H\n0.845016 0.049469 0.770685 H\n0.345016 0.950531 0.729315 H\n0.038588 0.623708 0.377254 I\n0.538588 0.376292 0.122746 I\n0.961412 0.376292 0.622746 I\n0.461412 0.623708 0.877254 I\n0.964212 0.643310 0.222315 O\n0.464212 0.356690 0.277685 O\n0.035788 0.356690 0.777685 O\n0.535788 0.643310 0.722315 O\n0.732584 0.693860 0.403864 O\n0.232584 0.306140 0.096136 O\n0.267416 0.306140 0.596136 O\n0.767416 0.693860 0.903864 O\n0.177151 0.782980 0.355527 O\n0.677151 0.217020 0.144473 O\n0.822849 0.217020 0.644473 O\n0.322849 0.782980 0.855527 O\n0.358423 0.552828 0.367310 O\n0.858423 0.447172 0.132690 O\n0.641577 0.447172 0.632690 O\n0.141577 0.552828 0.867310 O\n0.097406 0.561040 0.557592 O\n0.597406 0.438960 0.942408 O\n0.902594 0.438960 0.442408 O\n0.402594 0.561040 0.057592 O\n0.238716 0.834513 0.048005 O\n0.738716 0.165487 0.451995 O\n0.761284 0.165487 0.951995 O\n0.261284 0.834513 0.548005 O\n0.712931 0.883533 0.111254 O\n0.212931 0.116467 0.388746 O\n0.287069 0.116467 0.888746 O\n0.787069 0.883533 0.611254 O\n0.138737 0.026752 0.150597 O\n0.638737 0.973248 0.349403 O\n0.861263 0.973248 0.849403 O\n0.361263 0.026752 0.650597 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Zn",
"H",
"I",
"O"
],
"chemical_system": "H-I-O-Zn",
"density": 2.940715861419826,
"density_atomic": 0.10481854984838204,
"volume": 667.8207254465323,
"volume_molar": 5.74530058726333,
"formula_full": "Zn2 H32 I4 O32",
"formula_reduced": "ZnH16(IO8)2",
"formula_anonymous": "AB2C16D16",
"energy": -354.56624083,
"energy_per_atom": -5.065232011857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.58224083,
"band_gap": 2.069,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.260000Z",
"spacegroup": 14
},
{
"id": "mp-1033062",
"created_at": "2022-09-04T14:39:22.514396Z",
"structure_string": "Ca1 Mg6 Al1 O8\n1.0\n8.582744 0.000000 0.000000\n0.000000 4.442808 0.000000\n0.000000 0.000000 4.442808\nCa Mg Al O\n1 6 1 8\ndirect\n0.500000 0.000000 0.000000 Ca\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244700 0.000000 0.500000 Mg\n0.755300 -0.000000 0.500000 Mg\n0.244700 0.500000 -0.000000 Mg\n0.755300 0.500000 0.000000 Mg\n-0.000000 0.000000 0.000000 Al\n0.224402 0.000000 -0.000000 O\n0.775598 -0.000000 0.000000 O\n0.251211 0.500000 0.500000 O\n0.748789 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mg-O",
"density": 3.3412995057644927,
"density_atomic": 0.09444494832887008,
"volume": 169.41086085711896,
"volume_molar": 6.376350314714654,
"formula_full": "Ca1 Mg6 Al1 O8",
"formula_reduced": "CaMg6AlO8",
"formula_anonymous": "ABC6D8",
"energy": -100.62053183,
"energy_per_atom": -6.288783239375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.12453183,
"band_gap": 5.9185,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.626000Z",
"spacegroup": 123
},
{
"id": "mp-1248567",
"created_at": "2022-09-04T14:39:22.524241Z",
"structure_string": "Al1 V1 F5\n1.0\n-1.800355 3.165187 3.859771\n1.800355 -3.165187 3.859771\n1.800355 3.165187 -3.859771\nAl V F\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 V\n0.795317 0.500000 0.295317 F\n0.204683 0.500000 0.704683 F\n0.268160 0.268160 0.000000 F\n0.731840 0.731840 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Al",
"V",
"F"
],
"chemical_system": "Al-F-V",
"density": 3.263644536577369,
"density_atomic": 0.07956443578317647,
"volume": 87.97900633740329,
"volume_molar": 7.568885144125352,
"formula_full": "Al1 V1 F5",
"formula_reduced": "AlVF5",
"formula_anonymous": "ABC5",
"energy": -46.71120688,
"energy_per_atom": -6.673029554285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.70120688,
"band_gap": 3.1768,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000168,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.023000Z",
"spacegroup": 71
},
{
"id": "mp-764731",
"created_at": "2022-09-04T14:39:22.401343Z",
"structure_string": "Li8 Ni4 O8 F4\n1.0\n-0.027810 2.918988 4.085069\n-8.687985 2.914156 0.060550\n-0.030994 -2.918679 4.084795\nLi Ni O F\n8 4 8 4\ndirect\n0.995073 0.994665 0.490980 Li\n0.581588 0.832066 0.406514 Li\n0.164662 0.669738 0.347687 Li\n0.741326 0.495446 0.272208 Li\n0.245981 0.494837 0.741731 Li\n0.326616 0.332927 0.168983 Li\n0.425665 0.171224 0.589526 Li\n0.526675 0.995096 0.986980 Li\n0.094241 0.834318 0.907302 Ni\n0.658726 0.672281 0.825419 Ni\n0.823507 0.334264 0.677816 Ni\n0.903425 0.172197 0.080634 Ni\n0.346334 0.824432 0.120280 O\n0.861217 0.825883 0.681592 O\n0.399911 0.674492 0.617998 O\n0.953751 0.500420 0.550145 O\n0.605364 0.325757 0.436860 O\n0.045959 0.324722 0.920457 O\n0.693879 0.174462 0.824384 O\n0.800539 0.000088 0.203010 O\n0.894369 0.664921 0.100311 F\n0.465682 0.501107 0.030690 F\n0.184837 0.164864 0.308006 F\n0.280073 0.000953 0.714618 F\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 3.9612327479662266,
"density_atomic": 0.11582713602468495,
"volume": 207.20533049254664,
"volume_molar": 5.199248610201816,
"formula_full": "Li8 Ni4 O8 F4",
"formula_reduced": "Li2NiO2F",
"formula_anonymous": "ABC2D2",
"energy": -132.77089166,
"energy_per_atom": -5.532120485833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.26289165999998,
"band_gap": 0.7120000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.718000Z",
"spacegroup": 9
},
{
"id": "mp-1214556",
"created_at": "2022-09-04T14:39:22.406585Z",
"structure_string": "Ce12 Co4 Ge8\n1.0\n4.171077 0.000000 0.000000\n0.000000 11.338621 0.000000\n0.000000 0.000000 11.786419\nCe Co Ge\n12 4 8\ndirect\n0.250000 0.373446 0.050781 Ce\n0.750000 0.626554 0.949219 Ce\n0.750000 0.873446 0.449219 Ce\n0.250000 0.126554 0.550781 Ce\n0.250000 0.701300 0.225667 Ce\n0.750000 0.298700 0.774333 Ce\n0.750000 0.201300 0.274333 Ce\n0.250000 0.798700 0.725667 Ce\n0.250000 0.443468 0.382224 Ce\n0.750000 0.556532 0.617776 Ce\n0.750000 0.943468 0.117776 Ce\n0.250000 0.056532 0.882224 Ce\n0.250000 0.130553 0.129985 Co\n0.750000 0.869447 0.870015 Co\n0.750000 0.630553 0.370015 Co\n0.250000 0.369447 0.629985 Co\n0.250000 0.688231 0.479756 Ge\n0.750000 0.311769 0.520244 Ge\n0.750000 0.188231 0.020244 Ge\n0.250000 0.811769 0.979756 Ge\n0.250000 0.998309 0.301221 Ge\n0.750000 0.001691 0.698779 Ge\n0.750000 0.498309 0.198779 Ge\n0.250000 0.501691 0.801221 Ge\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ce",
"Co",
"Ge"
],
"chemical_system": "Ce-Co-Ge",
"density": 7.442070228039511,
"density_atomic": 0.0430547349082875,
"volume": 557.4299795626032,
"volume_molar": 13.987174169874665,
"formula_full": "Ce12 Co4 Ge8",
"formula_reduced": "Ce3CoGe2",
"formula_anonymous": "AB2C3",
"energy": -151.57999119,
"energy_per_atom": -6.3158329662499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.57999119,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2159302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.104000Z",
"spacegroup": 62
},
{
"id": "mp-555159",
"created_at": "2022-09-04T14:39:22.421327Z",
"structure_string": "Pr6 O9\n1.0\n1.871341 7.333232 0.000000\n-1.871341 7.333232 0.000000\n0.000000 1.613485 8.994574\nPr O\n6 9\ndirect\n0.033272 0.033272 0.188229 Pr\n0.966728 0.966728 0.811771 Pr\n0.690797 0.690797 0.861931 Pr\n0.365558 0.365558 0.489991 Pr\n0.634442 0.634442 0.510009 Pr\n0.309203 0.309203 0.138069 Pr\n0.870815 0.870815 0.285825 O\n0.824531 0.824531 0.973651 O\n0.526091 0.526091 0.344071 O\n0.201742 0.201742 0.373026 O\n0.129185 0.129185 0.714175 O\n0.500000 0.500000 0.000000 O\n0.473909 0.473909 0.655929 O\n0.175469 0.175469 0.026349 O\n0.798258 0.798258 0.626974 O\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Pr",
"O"
],
"chemical_system": "O-Pr",
"density": 6.65548682308595,
"density_atomic": 0.06076203443582464,
"volume": 246.86467691997098,
"volume_molar": 9.911025553893259,
"formula_full": "Pr6 O9",
"formula_reduced": "Pr2O3",
"formula_anonymous": "A2B3",
"energy": -128.84920781,
"energy_per_atom": -8.589947187333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.66620781,
"band_gap": 3.5518000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.173000Z",
"spacegroup": 12
},
{
"id": "mp-1345396",
"created_at": "2022-09-04T14:39:22.493772Z",
"structure_string": "Ca4 Sn2 Ir2 O12\n1.0\n5.699325 0.000000 0.000000\n0.000000 5.505002 0.000000\n0.000000 5.439124 7.895690\nCa Sn Ir O\n4 2 2 12\ndirect\n0.557816 0.734904 0.749884 Ca\n0.057816 0.265096 0.750116 Ca\n0.942184 0.734904 0.249884 Ca\n0.442184 0.265096 0.250116 Ca\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.037740 0.149040 0.245510 O\n0.303989 0.746505 0.554403 O\n0.298953 0.364936 0.944824 O\n0.798953 0.635064 0.555176 O\n0.803989 0.253495 0.945597 O\n0.537740 0.850960 0.254490 O\n0.462260 0.149040 0.745510 O\n0.196011 0.746505 0.054403 O\n0.201047 0.364936 0.444824 O\n0.696011 0.253495 0.445597 O\n0.701047 0.635064 0.055176 O\n0.962260 0.850960 0.754490 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sn",
"density": 6.529920030291739,
"density_atomic": 0.08073447078145757,
"volume": 247.72565926812808,
"volume_molar": 7.45919394988233,
"formula_full": "Ca4 Sn2 Ir2 O12",
"formula_reduced": "Ca2SnIrO6",
"formula_anonymous": "ABC2D6",
"energy": -139.73025199,
"energy_per_atom": -6.9865125995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.48625199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7771096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.975000Z",
"spacegroup": 14
},
{
"id": "mp-13277",
"created_at": "2022-09-04T14:39:22.514102Z",
"structure_string": "Ba2 Li2 P2\n1.0\n2.265570 -3.924082 0.000000\n2.265570 3.924082 0.000000\n0.000000 0.000000 8.754608\nBa Li P\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.250000 Li\n0.666667 0.333333 0.750000 Li\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ba",
"Li",
"P"
],
"chemical_system": "Ba-Li-P",
"density": 3.7388190311578824,
"density_atomic": 0.03854508348799963,
"volume": 155.6618758360713,
"volume_molar": 15.623628787507736,
"formula_full": "Ba2 Li2 P2",
"formula_reduced": "BaLiP",
"formula_anonymous": "ABC",
"energy": -23.94318592,
"energy_per_atom": -3.9905309866666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.94318592,
"band_gap": 0.7839999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.261000Z",
"spacegroup": 194
},
{
"id": "mp-1042703",
"created_at": "2022-09-04T14:39:22.525131Z",
"structure_string": "Ca1 Cu3 Sb4 O12\n1.0\n-3.913976 3.913976 3.913976\n3.913976 -3.913976 3.913976\n3.913976 3.913976 -3.913976\nCa Cu Sb O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.300819 0.825181 0.126000 O\n0.699181 0.174819 0.874000 O\n0.699181 0.825181 0.524362 O\n0.874000 0.699181 0.174819 O\n0.825181 0.126000 0.300819 O\n0.174819 0.475638 0.300819 O\n0.475638 0.300819 0.174819 O\n0.174819 0.874000 0.699181 O\n0.300819 0.174819 0.475638 O\n0.126000 0.300819 0.825181 O\n0.825181 0.524362 0.699181 O\n0.524362 0.699181 0.825181 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Sb",
"O"
],
"chemical_system": "Ca-Cu-O-Sb",
"density": 6.298775399893222,
"density_atomic": 0.08339029869979668,
"volume": 239.83605181700548,
"volume_molar": 7.221632316823304,
"formula_full": "Ca1 Cu3 Sb4 O12",
"formula_reduced": "CaCu3(SbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -123.44648131,
"energy_per_atom": -6.1723240655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.20248131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6624776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.211000Z",
"spacegroup": 204
},
{
"id": "mp-675245",
"created_at": "2022-09-04T14:39:22.526632Z",
"structure_string": "Bi6 W4 O21\n1.0\n5.057805 0.000000 0.000000\n0.433784 5.082249 0.000000\n1.212845 0.726084 18.565893\nBi W O\n6 4 21\ndirect\n0.541635 0.454339 0.921262 Bi\n0.451712 0.499183 0.691771 Bi\n0.955996 0.005911 0.406043 Bi\n0.923798 0.991877 0.598579 Bi\n0.696680 0.562667 0.100626 Bi\n0.554814 0.536981 0.323161 Bi\n0.952043 0.964831 0.786826 W\n0.077569 0.035048 0.024561 W\n0.450266 0.507459 0.506206 W\n0.123967 0.083452 0.201562 W\n0.722744 0.121740 0.859222 O\n0.381149 0.813326 0.029116 O\n0.195710 0.824562 0.517230 O\n0.660515 0.648434 0.583807 O\n0.167101 0.812945 0.687122 O\n0.117562 0.855357 0.281534 O\n0.176711 0.743831 0.836932 O\n0.267542 0.444182 0.424039 O\n0.879067 0.765045 0.000848 O\n0.702266 0.672319 0.426017 O\n0.192194 0.232924 0.942893 O\n0.271504 0.330603 0.582918 O\n0.696582 0.266422 0.018318 O\n0.681832 0.820924 0.741778 O\n0.099174 0.305102 0.096330 O\n0.072795 0.270515 0.745902 O\n0.946680 0.382169 0.236236 O\n0.627740 0.134092 0.342880 O\n0.713577 0.203220 0.497653 O\n0.991986 0.861377 0.132888 O\n0.475209 0.117283 0.187619 O\n",
"nsites": 31,
"nelements": 3,
"elements": [
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 8.09060715085699,
"density_atomic": 0.06495727985715596,
"volume": 477.2367326367487,
"volume_molar": 9.270925096067698,
"formula_full": "Bi6 W4 O21",
"formula_reduced": "Bi6W4O21",
"formula_anonymous": "A4B6C21",
"energy": -236.33723537,
"energy_per_atom": -7.623781786129032,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.15823537,
"band_gap": 2.1923,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.372000Z",
"spacegroup": 1
},
{
"id": "mp-1219266",
"created_at": "2022-09-04T14:39:22.527299Z",
"structure_string": "Si4 Ni2 Pd2\n1.0\n3.416871 0.000000 0.000000\n0.000000 5.428800 0.000000\n0.000000 0.000000 5.909457\nSi Ni Pd\n4 2 2\ndirect\n0.500000 0.323912 0.692863 Si\n0.500000 0.823912 0.307137 Si\n0.000000 0.678794 0.848589 Si\n0.000000 0.178794 0.151411 Si\n0.500000 0.492932 0.054195 Ni\n0.500000 0.992932 0.945805 Ni\n0.000000 0.504362 0.431856 Pd\n0.000000 0.004362 0.568144 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Si",
"Ni",
"Pd"
],
"chemical_system": "Ni-Pd-Si",
"density": 6.704245195895607,
"density_atomic": 0.07298102943215062,
"volume": 109.61752748962634,
"volume_molar": 8.251652253821241,
"formula_full": "Si4 Ni2 Pd2",
"formula_reduced": "Si2NiPd",
"formula_anonymous": "ABC2",
"energy": -47.39958683,
"energy_per_atom": -5.92494835375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.68358683,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.3e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.511000Z",
"spacegroup": 26
}
]
}