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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=114",
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"results": [
{
"id": "mp-1184961",
"created_at": "2022-09-04T14:42:10.244119Z",
"structure_string": "K1 Li3\n1.0\n0.000000 4.021023 4.021023\n4.021023 0.000000 4.021023\n4.021023 4.021023 0.000000\nK Li\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n",
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"elements": [
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"density": 0.7652276551222398,
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"volume": 130.02883377962064,
"volume_molar": 19.57629849698796,
"formula_full": "K1 Li3",
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{
"id": "mp-1096640",
"created_at": "2022-09-04T14:43:11.381351Z",
"structure_string": "Mg1 Zn1 Cu2\n1.0\n-4.905263 5.205578 7.361628\n4.905263 -5.205578 7.361628\n4.905263 5.205578 -7.361628\nMg Zn Cu\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Zn\n0.000000 0.251267 0.251267 Cu\n0.000000 0.748733 0.748733 Cu\n",
"nsites": 4,
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"elements": [
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"volume": 751.9087085387625,
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"formula_full": "Mg1 Zn1 Cu2",
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"band_gap": 1.4998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.760000Z",
"spacegroup": 71
},
{
"id": "mp-1058171",
"created_at": "2022-09-04T14:43:50.241273Z",
"structure_string": "Na1 S1\n1.0\n0.000000 2.869990 2.869990\n2.869990 0.000000 2.869990\n2.869990 2.869990 0.000000\nNa S\n1 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 S\n",
"nsites": 2,
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"elements": [
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"S"
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"chemical_system": "Na-S",
"density": 1.933627875180506,
"density_atomic": 0.04230180018228145,
"volume": 47.279311787722,
"volume_molar": 14.236133531079457,
"formula_full": "Na1 S1",
"formula_reduced": "NaS",
"formula_anonymous": "AB",
"energy": -6.60585111,
"energy_per_atom": -3.302925555,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -6.10285111,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998204,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.887000Z",
"spacegroup": 225
},
{
"id": "mp-571222",
"created_at": "2022-09-04T14:41:15.857396Z",
"structure_string": "Cs1 Br1\n1.0\n0.000000 3.701049 3.701049\n3.701049 0.000000 3.701049\n3.701049 3.701049 0.000000\nCs Br\n1 1\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Br\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Cs",
"Br"
],
"chemical_system": "Br-Cs",
"density": 3.485262633068681,
"density_atomic": 0.019725385298227996,
"volume": 101.39218929121083,
"volume_molar": 30.529901793811813,
"formula_full": "Cs1 Br1",
"formula_reduced": "CsBr",
"formula_anonymous": "AB",
"energy": -6.63812726,
"energy_per_atom": -3.31906363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10412726,
"band_gap": 4.2575,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.091000Z",
"spacegroup": 225
},
{
"id": "mp-1094571",
"created_at": "2022-09-04T14:48:30.896350Z",
"structure_string": "Mg1 Sb1\n1.0\n4.168339 -1.919538 0.000000\n4.168339 1.919538 0.000000\n3.284384 0.000000 3.205074\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Mg",
"Sb"
],
"chemical_system": "Mg-Sb",
"density": 4.728979789376031,
"density_atomic": 0.03899439558095259,
"volume": 51.28942172851451,
"volume_molar": 15.443605857405846,
"formula_full": "Mg1 Sb1",
"formula_reduced": "MgSb",
"formula_anonymous": "AB",
"energy": -6.29649233,
"energy_per_atom": -3.148246165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -6.10449233,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002714,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:01.561000Z",
"spacegroup": 166
},
{
"id": "mp-1093818",
"created_at": "2022-09-04T14:45:16.423123Z",
"structure_string": "Li1 Cd2 Ir1\n1.0\n-5.439470 5.741305 8.115416\n5.439470 -5.741305 8.115416\n5.439470 5.741305 -8.115416\nLi Cd Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.252124 0.252124 Cd\n0.000000 0.747876 0.747876 Cd\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cd",
"Ir"
],
"chemical_system": "Cd-Ir-Li",
"density": 0.6944747899268586,
"density_atomic": 0.003945681344078739,
"volume": 1013.766609917138,
"volume_molar": 152.62613056772543,
"formula_full": "Li1 Cd2 Ir1",
"formula_reduced": "LiCd2Ir",
"formula_anonymous": "ABC2",
"energy": -6.10526517,
"energy_per_atom": -1.5263162925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10526517,
"band_gap": 0.1057000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.102000Z",
"spacegroup": 71
},
{
"id": "mp-971934",
"created_at": "2022-09-04T14:47:10.517412Z",
"structure_string": "Zn3 In1\n1.0\n-2.109865 2.109865 4.094772\n2.109865 -2.109865 4.094772\n2.109865 2.109865 -4.094772\nZn In\n3 1\ndirect\n0.750000 0.250000 0.500000 Zn\n0.250000 0.750000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 In\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"In"
],
"chemical_system": "In-Zn",
"density": 7.083913836960168,
"density_atomic": 0.05486064880982278,
"volume": 72.91200681687529,
"volume_molar": 10.977159203632562,
"formula_full": "Zn3 In1",
"formula_reduced": "Zn3In",
"formula_anonymous": "AB3",
"energy": -6.10736337,
"energy_per_atom": -1.5268408425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10736337,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.760000Z",
"spacegroup": 139
},
{
"id": "mp-1094433",
"created_at": "2022-09-04T14:44:56.961313Z",
"structure_string": "Mg3 Zn1\n1.0\n-2.227952 2.227952 4.116959\n2.227952 -2.227952 4.116959\n2.227952 2.227952 -4.116959\nMg Zn\n3 1\ndirect\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Zn"
],
"chemical_system": "Mg-Zn",
"density": 2.8099490376955756,
"density_atomic": 0.048934121741063444,
"volume": 81.74255218405952,
"volume_molar": 12.306628883351296,
"formula_full": "Mg3 Zn1",
"formula_reduced": "Mg3Zn",
"formula_anonymous": "AB3",
"energy": -6.10788581,
"energy_per_atom": -1.5269714525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.10788581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.834000Z",
"spacegroup": 139
},
{
"id": "mp-1186834",
"created_at": "2022-09-04T14:40:36.434804Z",
"structure_string": "Rb4 Mg2\n1.0\n-5.002542 5.002542 3.581331\n5.002542 -5.002542 3.581331\n5.002542 5.002542 -3.581331\nRb Mg\n4 2\ndirect\n0.665551 0.834449 0.500000 Rb\n0.334449 0.165551 0.500000 Rb\n0.165551 0.665551 0.831101 Rb\n0.834449 0.334449 0.168899 Rb\n0.750000 0.750000 0.000000 Mg\n0.250000 0.250000 0.000000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Rb",
"Mg"
],
"chemical_system": "Mg-Rb",
"density": 1.8086864555467723,
"density_atomic": 0.016736525747880683,
"volume": 358.49734230294297,
"volume_molar": 35.982024290570415,
"formula_full": "Rb4 Mg2",
"formula_reduced": "Rb2Mg",
"formula_anonymous": "AB2",
"energy": -6.11146617,
"energy_per_atom": -1.018577695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -6.11146617,
"band_gap": 0.0,
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"total_magnetization": 0.0032061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.842000Z",
"spacegroup": 140
},
{
"id": "mp-23703",
"created_at": "2022-09-04T14:39:34.145810Z",
"structure_string": "Li1 H1\n1.0\n0.000000 2.000087 2.000087\n2.000087 0.000000 2.000087\n2.000087 2.000087 0.000000\nLi H\n1 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 H\n",
"nsites": 2,
"nelements": 2,
"elements": [
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"H"
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"chemical_system": "H-Li",
"density": 0.824862688740225,
"density_atomic": 0.12498368891908461,
"volume": 16.002088090829318,
"volume_molar": 4.818341346844691,
"formula_full": "Li1 H1",
"formula_reduced": "LiH",
"formula_anonymous": "AB",
"energy": -6.29270928,
"energy_per_atom": -3.14635464,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -6.11370928,
"band_gap": 2.981,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001272,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.926000Z",
"spacegroup": 225
},
{
"id": "mp-1095964",
"created_at": "2022-09-04T14:46:53.204538Z",
"structure_string": "Zn2 Ag1 Pd1\n1.0\n-4.942607 5.410266 7.649045\n4.942607 -5.410266 7.649045\n4.942607 5.410266 -7.649045\nZn Ag Pd\n2 1 1\ndirect\n0.000000 0.243881 0.243881 Zn\n0.000000 0.756119 0.756119 Zn\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Pd-Zn",
"density": 0.7004222826527714,
"density_atomic": 0.004888978035205581,
"volume": 818.1668993388719,
"volume_molar": 123.17790582478592,
"formula_full": "Zn2 Ag1 Pd1",
"formula_reduced": "Zn2AgPd",
"formula_anonymous": "ABC2",
"energy": -6.11377131,
"energy_per_atom": -1.5284428275,
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"updated_at": "2021-11-28T01:37:38.903000Z",
"spacegroup": 71
},
{
"id": "mp-1097189",
"created_at": "2022-09-04T14:42:15.114745Z",
"structure_string": "Sr2 Ag1 Sn1\n1.0\n-6.360781 6.585447 9.305209\n6.360781 -6.585447 9.305209\n6.360781 6.585447 -9.305209\nSr Ag Sn\n2 1 1\ndirect\n0.000000 0.248863 0.248863 Sr\n0.000000 0.751137 0.751137 Sr\n0.000000 0.000000 0.000000 Ag\n0.000000 0.500000 0.500000 Sn\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ag-Sn-Sr",
"density": 0.4279537889769045,
"density_atomic": 0.00256553631158059,
"volume": 1559.1281955138875,
"volume_molar": 234.73223640673578,
"formula_full": "Sr2 Ag1 Sn1",
"formula_reduced": "Sr2AgSn",
"formula_anonymous": "ABC2",
"energy": -6.11470467,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 1.999809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.346000Z",
"spacegroup": 71
}
]
}