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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=11562",
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"results": [
{
"id": "mp-1207241",
"created_at": "2022-09-04T14:41:09.457221Z",
"structure_string": "Tl2 Ni1 S2\n1.0\n-2.454897 2.454897 5.848249\n2.454897 -2.454897 5.848249\n2.454897 2.454897 -5.848249\nTl Ni S\n2 1 2\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.000000 0.000000 0.000000 Ni\n0.372175 0.372175 0.000000 S\n0.627825 0.627825 0.000000 S\n",
"nsites": 5,
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"elements": [
"Tl",
"Ni",
"S"
],
"chemical_system": "Ni-S-Tl",
"density": 6.261429617415319,
"density_atomic": 0.03546644079830208,
"volume": 140.9783414252092,
"volume_molar": 16.979828323478976,
"formula_full": "Tl2 Ni1 S2",
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"updated_at": "2021-11-28T01:35:16.060000Z",
"spacegroup": 139
},
{
"id": "mp-1219498",
"created_at": "2022-09-04T14:42:48.815752Z",
"structure_string": "Sb1 Pb3\n1.0\n1.730475 -2.997271 0.000000\n1.730475 2.997271 0.000000\n0.000000 0.000000 11.754285\nSb Pb\n1 3\ndirect\n0.333333 0.666667 0.500000 Sb\n0.333333 0.666667 0.000000 Pb\n0.000000 0.000000 0.745946 Pb\n0.000000 0.000000 0.254054 Pb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sb",
"Pb"
],
"chemical_system": "Pb-Sb",
"density": 10.12350104736059,
"density_atomic": 0.03280518096872641,
"volume": 121.93195958325151,
"volume_molar": 18.35728559382429,
"formula_full": "Sb1 Pb3",
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"energy": -14.88166599,
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"energy_uncorrected": -14.88166599,
"band_gap": 0.0,
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"total_magnetization": 1.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.696000Z",
"spacegroup": 187
},
{
"id": "mp-1186335",
"created_at": "2022-09-04T14:48:15.954595Z",
"structure_string": "Nd1 Y1 Mg2\n1.0\n0.000000 3.845435 3.845435\n3.845435 0.000000 3.845435\n3.845435 3.845435 0.000000\nNd Y Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Nd",
"Y",
"Mg"
],
"chemical_system": "Mg-Nd-Y",
"density": 4.113947091800651,
"density_atomic": 0.035171717096191345,
"volume": 113.72774292083538,
"volume_molar": 17.122111904659107,
"formula_full": "Nd1 Y1 Mg2",
"formula_reduced": "NdYMg2",
"formula_anonymous": "ABC2",
"energy": -14.88157494,
"energy_per_atom": -3.720393735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.88157494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005221,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.873000Z",
"spacegroup": 225
},
{
"id": "mp-1094221",
"created_at": "2022-09-04T14:40:57.700926Z",
"structure_string": "Mg4 Sn2\n1.0\n1.665134 5.807414 0.000000\n-1.665134 5.807414 0.000000\n0.000000 2.539034 7.373356\nMg Sn\n4 2\ndirect\n0.138077 0.138077 0.970107 Mg\n0.530050 0.530050 0.693819 Mg\n0.469950 0.469950 0.306181 Mg\n0.861923 0.861923 0.029893 Mg\n0.808924 0.808924 0.649270 Sn\n0.191076 0.191076 0.350730 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn",
"density": 3.8967251498909374,
"density_atomic": 0.042074995273341305,
"volume": 142.60251156347954,
"volume_molar": 14.312873289413357,
"formula_full": "Mg4 Sn2",
"formula_reduced": "Mg2Sn",
"formula_anonymous": "AB2",
"energy": -14.881392430000002,
"energy_per_atom": -2.480232071666667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.881392430000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.154000Z",
"spacegroup": 12
},
{
"id": "mp-1094598",
"created_at": "2022-09-04T14:43:42.299493Z",
"structure_string": "Li6 Mg2\n1.0\n3.063632 -5.306366 0.000000\n3.063632 5.306366 0.000000\n0.000000 0.000000 4.915538\nLi Mg\n6 2\ndirect\n0.327767 0.163884 0.250000 Li\n0.836116 0.163884 0.250000 Li\n0.836116 0.672233 0.250000 Li\n0.672233 0.836116 0.750000 Li\n0.163884 0.327767 0.750000 Li\n0.163884 0.836116 0.750000 Li\n0.333333 0.666667 0.250000 Mg\n0.666667 0.333333 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Li",
"Mg"
],
"chemical_system": "Li-Mg",
"density": 0.9377570279980564,
"density_atomic": 0.05005588391451112,
"volume": 159.82137112318205,
"volume_molar": 12.030834917000018,
"formula_full": "Li6 Mg2",
"formula_reduced": "Li3Mg",
"formula_anonymous": "AB3",
"energy": -14.87628782,
"energy_per_atom": -1.8595359775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87628782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.388000Z",
"spacegroup": 194
},
{
"id": "mp-7431",
"created_at": "2022-09-04T14:44:57.284277Z",
"structure_string": "Sr1 Zn2 Sb2\n1.0\n2.282615 -3.953605 0.000000\n2.282615 3.953605 0.000000\n0.000000 0.000000 7.763603\nSr Zn Sb\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.666667 0.333333 0.365463 Zn\n0.333333 0.666667 0.634537 Zn\n0.333333 0.666667 0.270652 Sb\n0.666667 0.333333 0.729348 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Zn",
"Sb"
],
"chemical_system": "Sb-Sr-Zn",
"density": 5.474347107457304,
"density_atomic": 0.03568212787915733,
"volume": 140.1261723217074,
"volume_molar": 16.87719067762676,
"formula_full": "Sr1 Zn2 Sb2",
"formula_reduced": "Sr(ZnSb)2",
"formula_anonymous": "AB2C2",
"energy": -15.25939664,
"energy_per_atom": -3.051879328,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87539664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008959,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:42.027000Z",
"spacegroup": 164
},
{
"id": "mp-28306",
"created_at": "2022-09-04T14:39:38.746980Z",
"structure_string": "Mn1 Br2\n1.0\n1.948981 -3.375735 0.000000\n1.948981 3.375735 0.000000\n0.000000 0.000000 7.083515\nMn Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.333333 0.666667 0.212041 Br\n0.666667 0.333333 0.787959 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Mn",
"Br"
],
"chemical_system": "Br-Mn",
"density": 3.8257757157706376,
"density_atomic": 0.032185961633690315,
"volume": 93.20833828558914,
"volume_molar": 18.710457772050496,
"formula_full": "Mn1 Br2",
"formula_reduced": "MnBr2",
"formula_anonymous": "AB2",
"energy": -15.94300752,
"energy_per_atom": -5.31433584,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87500752,
"band_gap": 1.5962,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.456000Z",
"spacegroup": 164
},
{
"id": "mp-21197",
"created_at": "2022-09-04T14:42:11.902346Z",
"structure_string": "Nd1 In3\n1.0\n4.723553 0.000000 0.000000\n0.000000 4.723553 0.000000\n0.000000 0.000000 4.723553\nNd In\n1 3\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Nd",
"In"
],
"chemical_system": "In-Nd",
"density": 7.699836507621212,
"density_atomic": 0.037953655682801624,
"volume": 105.39169226358783,
"volume_molar": 15.867090143648221,
"formula_full": "Nd1 In3",
"formula_reduced": "NdIn3",
"formula_anonymous": "AB3",
"energy": -14.87474438,
"energy_per_atom": -3.718686095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -14.87474438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003706,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.452000Z",
"spacegroup": 221
},
{
"id": "mp-1206680",
"created_at": "2022-09-04T14:45:14.141471Z",
"structure_string": "Li2 Sn1 Pd1\n1.0\n0.000000 3.150238 3.150238\n3.150238 0.000000 3.150238\n3.150238 3.150238 0.000000\nLi Sn Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Sn",
"Pd"
],
"chemical_system": "Li-Pd-Sn",
"density": 6.347587701922094,
"density_atomic": 0.06397346851309538,
"volume": 62.52592040059856,
"volume_molar": 9.413497345024002,
"formula_full": "Li2 Sn1 Pd1",
"formula_reduced": "Li2SnPd",
"formula_anonymous": "ABC2",
"energy": -14.87415886,
"energy_per_atom": -3.718539715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -14.87415886,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0005365,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.949000Z",
"spacegroup": 225
},
{
"id": "mp-567624",
"created_at": "2022-09-04T14:41:28.676792Z",
"structure_string": "Cr1 Br2\n1.0\n1.831055 3.744669 0.000000\n-1.831055 3.744669 0.000000\n0.000000 0.726847 6.465946\nCr Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.354226 0.354226 0.233228 Br\n0.645774 0.645774 0.766772 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cr",
"Br"
],
"chemical_system": "Br-Cr",
"density": 3.9664918496390764,
"density_atomic": 0.03383330008744972,
"volume": 88.6700378693722,
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"formula_full": "Cr1 Br2",
"formula_reduced": "CrBr2",
"formula_anonymous": "AB2",
"energy": -15.94159868,
"energy_per_atom": -5.313866226666667,
"energy_above_hull": null,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.801000Z",
"spacegroup": 12
},
{
"id": "mp-1228081",
"created_at": "2022-09-04T14:48:14.415529Z",
"structure_string": "Ba2 Hg2 Pb2\n1.0\n2.732786 6.162765 0.000000\n-2.732786 6.162765 0.000000\n0.000000 5.964972 6.187537\nBa Hg Pb\n2 2 2\ndirect\n0.464797 0.464797 0.286456 Ba\n0.535203 0.535203 0.713544 Ba\n0.839277 0.839277 0.711583 Hg\n0.160723 0.160723 0.288417 Hg\n0.164558 0.164558 0.893096 Pb\n0.835442 0.835442 0.106904 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Ba-Hg-Pb",
"density": 8.686399175879387,
"density_atomic": 0.02878871061777809,
"volume": 208.41503044928933,
"volume_molar": 20.91841083108844,
"formula_full": "Ba2 Hg2 Pb2",
"formula_reduced": "BaHgPb",
"formula_anonymous": "ABC",
"energy": -14.872754020000002,
"energy_per_atom": -2.478792336666667,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:40:06.923000Z",
"spacegroup": 12
},
{
"id": "mp-1096650",
"created_at": "2022-09-04T14:44:24.633626Z",
"structure_string": "Ti2 Nb1 Zn1\n1.0\n-5.052710 6.047073 10.239034\n5.052710 -6.047073 10.239034\n5.052710 6.047073 -10.239034\nTi Nb Zn\n2 1 1\ndirect\n0.000000 0.278977 0.278977 Ti\n0.000000 0.721023 0.721023 Ti\n0.000000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"Zn"
],
"chemical_system": "Nb-Ti-Zn",
"density": 0.33711546522312774,
"density_atomic": 0.0031964758735457477,
"volume": 1251.3781296158913,
"volume_molar": 188.39938101331055,
"formula_full": "Ti2 Nb1 Zn1",
"formula_reduced": "Ti2NbZn",
"formula_anonymous": "ABC2",
"energy": -14.87219783,
"energy_per_atom": -3.7180494575,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.87219783,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.946091,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.161000Z",
"spacegroup": 71
}
]
}