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=formula_anonymous&page=10214",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10212",
"results": [
{
"id": "mp-1016874",
"created_at": "2022-09-04T14:43:23.088314Z",
"structure_string": "Si1 Hg1 O3\n1.0\n3.664827 0.000000 0.000000\n0.000000 3.664827 0.000000\n0.000000 0.000000 3.664827\nSi Hg O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Si",
"Hg",
"O"
],
"chemical_system": "Hg-O-Si",
"density": 9.333758081494263,
"density_atomic": 0.10158031827016936,
"volume": 49.22213362928917,
"volume_molar": 5.92845234446218,
"formula_full": "Si1 Hg1 O3",
"formula_reduced": "SiHgO3",
"formula_anonymous": "ABC3",
"energy": -29.1791168,
"energy_per_atom": -5.83582336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.1181168,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.881000Z",
"spacegroup": 221
},
{
"id": "mp-974337",
"created_at": "2022-09-04T14:43:21.870253Z",
"structure_string": "Ru1 Pb1 O3\n1.0\n4.000143 0.000000 0.000000\n0.000000 4.000143 0.000000\n0.000000 0.000000 4.000143\nRu Pb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ru\n0.500000 0.500000 0.500000 Pb\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ru",
"Pb",
"O"
],
"chemical_system": "O-Pb-Ru",
"density": 9.24271593776542,
"density_atomic": 0.07811662169280613,
"volume": 64.0068642453909,
"volume_molar": 7.709166921839104,
"formula_full": "Ru1 Pb1 O3",
"formula_reduced": "RuPbO3",
"formula_anonymous": "ABC3",
"energy": -34.35688419,
"energy_per_atom": -6.871376838000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.29588419,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7783615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.861000Z",
"spacegroup": 221
},
{
"id": "mp-1183053",
"created_at": "2022-09-04T14:43:54.994972Z",
"structure_string": "Ac1 Ga1 O3\n1.0\n3.977450 0.000000 0.000000\n0.000000 3.977450 0.000000\n0.000000 0.000000 3.977450\nAc Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ac\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ac",
"Ga",
"O"
],
"chemical_system": "Ac-Ga-O",
"density": 9.097098637430856,
"density_atomic": 0.07946132776450215,
"volume": 62.923690563268636,
"volume_molar": 7.578706434213749,
"formula_full": "Ac1 Ga1 O3",
"formula_reduced": "AcGaO3",
"formula_anonymous": "ABC3",
"energy": -37.30941713,
"energy_per_atom": -7.461883426,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.24841713,
"band_gap": 2.895900000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.233000Z",
"spacegroup": 221
},
{
"id": "mp-1079893",
"created_at": "2022-09-04T14:43:21.761088Z",
"structure_string": "Ba2 Ti2 Se6\n1.0\n3.561396 -6.168519 0.000000\n3.561396 6.168519 0.000000\n0.000000 0.000000 6.066513\nBa Ti Se\n2 2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.168506 0.831494 0.250000 Se\n0.168506 0.337013 0.250000 Se\n0.662987 0.831494 0.250000 Se\n0.831494 0.168506 0.750000 Se\n0.831494 0.662987 0.750000 Se\n0.337013 0.168506 0.750000 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"Se"
],
"chemical_system": "Ba-Se-Ti",
"density": 5.258930019635139,
"density_atomic": 0.03751713779595149,
"volume": 266.54485356500487,
"volume_molar": 16.051706270220475,
"formula_full": "Ba2 Ti2 Se6",
"formula_reduced": "BaTiSe3",
"formula_anonymous": "ABC3",
"energy": -58.3060912,
"energy_per_atom": -5.83060912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.47409119999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:19.530000Z",
"spacegroup": 194
},
{
"id": "mp-673825",
"created_at": "2022-09-04T14:43:22.978458Z",
"structure_string": "Ag6 S2 I2\n1.0\n7.168551 -0.029140 7.188220\n3.572598 4.970143 3.585031\n0.178889 -0.012870 7.008691\nAg S I\n6 2 2\ndirect\n0.066861 0.499084 0.003070 Ag\n0.051841 0.383993 0.493115 Ag\n0.543759 0.009374 0.497536 Ag\n0.576216 0.489560 0.004985 Ag\n0.435848 0.616121 0.495286 Ag\n0.938750 0.007667 0.492406 Ag\n0.234272 0.503876 0.503489 S\n0.731463 0.511070 0.505291 S\n0.008776 0.999714 0.997784 I\n0.509476 0.000554 0.997417 I\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ag",
"S",
"I"
],
"chemical_system": "Ag-I-S",
"density": 6.567474042525696,
"density_atomic": 0.0409784275555913,
"volume": 244.03083760190674,
"volume_molar": 14.695880538193833,
"formula_full": "Ag6 S2 I2",
"formula_reduced": "Ag3SI",
"formula_anonymous": "ABC3",
"energy": -30.80563733,
"energy_per_atom": -3.080563733,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.04163733,
"band_gap": 0.2569999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009483,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.958000Z",
"spacegroup": 1
},
{
"id": "mp-23443",
"created_at": "2022-09-04T14:43:22.884308Z",
"structure_string": "Mn4 Tl4 I12\n1.0\n4.322928 0.000000 0.000000\n0.000000 10.240036 0.000000\n0.000000 0.000000 16.431021\nMn Tl I\n4 4 12\ndirect\n0.250000 0.162085 0.055794 Mn\n0.750000 0.837915 0.944206 Mn\n0.250000 0.662085 0.444206 Mn\n0.750000 0.337915 0.555794 Mn\n0.250000 0.443669 0.824732 Tl\n0.750000 0.556331 0.175268 Tl\n0.250000 0.943669 0.675268 Tl\n0.750000 0.056331 0.324732 Tl\n0.750000 0.479974 0.397821 I\n0.250000 0.520026 0.602179 I\n0.750000 0.979974 0.102179 I\n0.250000 0.020026 0.897821 I\n0.750000 0.219583 0.709982 I\n0.250000 0.780417 0.290018 I\n0.750000 0.719583 0.790018 I\n0.250000 0.280417 0.209982 I\n0.750000 0.326992 0.994393 I\n0.250000 0.673008 0.005607 I\n0.750000 0.826992 0.505607 I\n0.250000 0.173008 0.494393 I\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Tl",
"I"
],
"chemical_system": "I-Mn-Tl",
"density": 5.844785937302204,
"density_atomic": 0.02749704087449605,
"volume": 727.3509935591042,
"volume_molar": 21.901050325693895,
"formula_full": "Mn4 Tl4 I12",
"formula_reduced": "MnTlI3",
"formula_anonymous": "ABC3",
"energy": -79.48729824,
"energy_per_atom": -3.974364912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.93929824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0018715,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:14.763000Z",
"spacegroup": 62
},
{
"id": "mp-1399321",
"created_at": "2022-09-04T14:43:21.928026Z",
"structure_string": "Cs1 Ag1 Br3\n1.0\n5.497825 0.000000 0.000000\n0.000000 5.494482 0.000000\n0.000000 0.005156 5.494830\nCs Ag Br\n1 1 3\ndirect\n0.000000 0.998536 0.005989 Cs\n0.500000 0.504661 0.515264 Ag\n0.000000 0.505285 0.513036 Br\n0.500000 0.497025 0.015150 Br\n0.500000 0.004494 0.510564 Br\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Cs",
"density": 4.806817055371613,
"density_atomic": 0.03012298994834995,
"volume": 165.98617894748145,
"volume_molar": 19.991842676725636,
"formula_full": "Cs1 Ag1 Br3",
"formula_reduced": "CsAgBr3",
"formula_anonymous": "ABC3",
"energy": -14.847084000000002,
"energy_per_atom": -2.9694168000000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.245084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0047664,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.221000Z",
"spacegroup": 38
},
{
"id": "mp-1210158",
"created_at": "2022-09-04T14:43:35.941751Z",
"structure_string": "Ni4 W12 N4\n1.0\n0.000000 0.000000 5.253211\n6.174006 0.000000 0.000000\n0.000000 7.939797 0.000000\nNi W N\n4 12 4\ndirect\n0.059029 0.389557 0.250000 Ni\n0.940971 0.610443 0.750000 Ni\n0.559029 0.110443 0.750000 Ni\n0.440970 0.889557 0.250000 Ni\n0.352506 0.189156 0.048898 W\n0.647494 0.810844 0.951102 W\n0.852506 0.310844 0.951102 W\n0.647494 0.810844 0.548898 W\n0.147494 0.689156 0.048898 W\n0.352506 0.189156 0.451102 W\n0.147494 0.689156 0.451102 W\n0.852506 0.310844 0.548898 W\n0.618098 0.512451 0.250000 W\n0.381902 0.487549 0.750000 W\n0.118098 0.987549 0.750000 W\n0.881902 0.012451 0.250000 W\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n0.500000 0.500000 0.500000 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ni",
"W",
"N"
],
"chemical_system": "N-Ni-W",
"density": 16.100729241321968,
"density_atomic": 0.07766560053368717,
"volume": 257.5142645208167,
"volume_molar": 7.753935743261161,
"formula_full": "Ni4 W12 N4",
"formula_reduced": "NiW3N",
"formula_anonymous": "ABC3",
"energy": -213.15369862,
"energy_per_atom": -10.657684931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.70969862,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.343000Z",
"spacegroup": 62
},
{
"id": "mp-771131",
"created_at": "2022-09-04T14:43:21.799777Z",
"structure_string": "Nd2 Zr2 O6\n1.0\n4.123938 4.164957 0.000000\n-4.123938 4.164957 0.000000\n0.000000 3.792270 4.162667\nNd Zr O\n2 2 6\ndirect\n0.244057 0.244057 0.968732 Nd\n0.755943 0.755943 0.031268 Nd\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.180046 0.819954 0.000000 O\n0.819954 0.180046 0.000000 O\n0.321978 0.678022 0.500000 O\n0.678022 0.321978 0.500000 O\n0.244217 0.244217 0.389107 O\n0.755783 0.755783 0.610893 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Zr",
"O"
],
"chemical_system": "Nd-O-Zr",
"density": 6.583441724012115,
"density_atomic": 0.06993195747639205,
"volume": 142.99614026070765,
"volume_molar": 8.611428847866845,
"formula_full": "Nd2 Zr2 O6",
"formula_reduced": "NdZrO3",
"formula_anonymous": "ABC3",
"energy": -90.81454101,
"energy_per_atom": -9.081454101,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.69254101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1932298,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.876000Z",
"spacegroup": 12
},
{
"id": "mp-1542758",
"created_at": "2022-09-04T14:43:35.719176Z",
"structure_string": "Sr2 Mo2 O6\n1.0\n5.732706 -0.017989 -0.035081\n2.862199 -4.077538 2.856674\n2.897868 -4.096763 -2.919938\nSr Mo O\n2 2 6\ndirect\n0.752572 0.743350 0.757428 Sr\n0.247428 0.256650 0.242572 Sr\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Mo\n0.764237 0.182526 0.328190 O\n0.235763 0.817474 0.671810 O\n0.220368 0.279418 0.782280 O\n0.294052 0.708271 0.195788 O\n0.705948 0.291729 0.804212 O\n0.779632 0.720582 0.217720 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.694668839870292,
"density_atomic": 0.07405070808793665,
"volume": 135.04259794686644,
"volume_molar": 8.132455334321167,
"formula_full": "Sr2 Mo2 O6",
"formula_reduced": "SrMoO3",
"formula_anonymous": "ABC3",
"energy": -80.73330959,
"energy_per_atom": -8.073330959,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.20730959,
"band_gap": 1.3088000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.293000Z",
"spacegroup": 12
},
{
"id": "mp-776018",
"created_at": "2022-09-04T14:43:41.207624Z",
"structure_string": "Sr6 Ti6 O18\n1.0\n2.814427 -4.874731 0.000000\n2.814427 4.874731 0.000000\n0.000000 0.000000 13.886038\nSr Ti O\n6 6 18\ndirect\n0.333333 0.666667 0.100719 Sr\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.333333 0.666667 0.399281 Sr\n0.666667 0.333333 0.600719 Sr\n0.666667 0.333333 0.899281 Sr\n0.333333 0.666667 0.846060 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.653940 Ti\n0.666667 0.333333 0.153940 Ti\n0.666667 0.333333 0.346060 Ti\n0.164675 0.835325 0.918435 O\n0.164675 0.835325 0.581565 O\n0.021871 0.510935 0.750000 O\n0.489065 0.978129 0.750000 O\n0.164675 0.329350 0.918435 O\n0.164675 0.329350 0.581565 O\n0.489065 0.510935 0.750000 O\n0.329350 0.164675 0.081565 O\n0.329350 0.164675 0.418435 O\n0.670650 0.835325 0.581565 O\n0.670650 0.835325 0.918435 O\n0.510935 0.489065 0.250000 O\n0.510935 0.021871 0.250000 O\n0.835325 0.670650 0.418435 O\n0.835325 0.670650 0.081565 O\n0.978129 0.489065 0.250000 O\n0.835325 0.164675 0.418435 O\n0.835325 0.164675 0.081565 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 4.797913331143005,
"density_atomic": 0.0787358038806637,
"volume": 381.021066927438,
"volume_molar": 7.648541658541375,
"formula_full": "Sr6 Ti6 O18",
"formula_reduced": "SrTiO3",
"formula_anonymous": "ABC3",
"energy": -251.96761334,
"energy_per_atom": -8.398920444666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.60161334,
"band_gap": 1.7362000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.156000Z",
"spacegroup": 194
},
{
"id": "mp-1272234",
"created_at": "2022-09-04T14:43:23.693553Z",
"structure_string": "Co2 Ni2 O6\n1.0\n-2.395451 4.254857 -0.053077\n-2.543320 -4.340445 0.097336\n-0.089708 -2.943935 4.577520\nCo Ni O\n2 2 6\ndirect\n0.848002 0.160694 0.534971 Co\n0.148947 0.838229 0.471142 Co\n0.357398 0.644823 0.067365 Ni\n0.644498 0.354179 0.937884 Ni\n0.774646 0.940433 0.252611 O\n0.954546 0.451115 0.741616 O\n0.556289 0.772547 0.733351 O\n0.440766 0.221226 0.263531 O\n0.049807 0.562215 0.271978 O\n0.225101 0.054538 0.725550 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Ni-O",
"density": 5.727980852771097,
"density_atomic": 0.10413509335330201,
"volume": 96.02910678797515,
"volume_molar": 5.783007981342578,
"formula_full": "Co2 Ni2 O6",
"formula_reduced": "CoNiO3",
"formula_anonymous": "ABC3",
"energy": -66.6452157,
"energy_per_atom": -6.66452157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.1652157,
"band_gap": 0.7645,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9984017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.077000Z",
"spacegroup": 1
}
]
}