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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density_atomic&page=12165",
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"results": [
{
"id": "mp-1093823",
"created_at": "2022-09-04T14:45:27.883366Z",
"structure_string": "Ca1 Mg1 Cd2\n1.0\n-6.457505 6.705527 9.132957\n6.457505 -6.705527 9.132957\n6.457505 6.705527 -9.132957\nCa Mg Cd\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n0.238935 0.000000 0.238935 Cd\n0.761065 0.000000 0.761065 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.30358885463341156,
"density_atomic": 0.002528662805140144,
"volume": 1581.8637391545415,
"volume_molar": 238.1551525082143,
"formula_full": "Ca1 Mg1 Cd2",
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"spacegroup": 71
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{
"id": "mp-1096186",
"created_at": "2022-09-04T14:40:37.059802Z",
"structure_string": "Ca2 Tl1 Hg1\n1.0\n-6.319620 6.663025 9.402566\n6.319620 -6.663025 9.402566\n6.319620 6.663025 -9.402566\nCa Tl Hg\n2 1 1\ndirect\n0.000000 0.259645 0.259645 Ca\n0.000000 0.740355 0.740355 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ca-Hg-Tl",
"density": 0.5086719774008752,
"density_atomic": 0.0025257548860761186,
"volume": 1583.6849498148222,
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"formula_full": "Ca2 Tl1 Hg1",
"formula_reduced": "Ca2TlHg",
"formula_anonymous": "ABC2",
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.103000Z",
"spacegroup": 71
},
{
"id": "mp-1095934",
"created_at": "2022-09-04T14:42:06.517645Z",
"structure_string": "Ba2 Zn1 Au1\n1.0\n-6.346188 6.643510 9.407967\n6.346188 -6.643510 9.407967\n6.346188 6.643510 -9.407967\nBa Zn Au\n2 1 1\ndirect\n0.000000 0.255638 0.255638 Ba\n0.000000 0.744362 0.744362 Ba\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Au"
],
"chemical_system": "Au-Ba-Zn",
"density": 0.5620578178165135,
"density_atomic": 0.0025211209890151818,
"volume": 1586.59581092239,
"volume_molar": 238.86758256502443,
"formula_full": "Ba2 Zn1 Au1",
"formula_reduced": "Ba2ZnAu",
"formula_anonymous": "ABC2",
"energy": -4.65063535,
"energy_per_atom": -1.1626588375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -4.65063535,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 2.0352582,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.175000Z",
"spacegroup": 71
},
{
"id": "mp-1097574",
"created_at": "2022-09-04T14:44:28.202268Z",
"structure_string": "Ba2 Hg1 Ge1\n1.0\n-6.462767 6.606354 9.292899\n6.462767 -6.606354 9.292899\n6.462767 6.606354 -9.292899\nBa Hg Ge\n2 1 1\ndirect\n0.000000 0.220861 0.220861 Ba\n0.000000 0.779139 0.779139 Ba\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Hg",
"Ge"
],
"chemical_system": "Ba-Ge-Hg",
"density": 0.5732527761637736,
"density_atomic": 0.0025203940325412145,
"volume": 1587.053432263112,
"volume_molar": 238.93647906823963,
"formula_full": "Ba2 Hg1 Ge1",
"formula_reduced": "Ba2HgGe",
"formula_anonymous": "ABC2",
"energy": -5.00219078,
"energy_per_atom": -1.250547695,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -5.00219078,
"band_gap": 0.1664000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.902000Z",
"spacegroup": 71
},
{
"id": "mp-1093939",
"created_at": "2022-09-04T14:48:21.518001Z",
"structure_string": "Ba2 Sb1 Br1\n1.0\n-6.344486 6.664192 9.400845\n6.344486 -6.664192 9.400845\n6.344486 6.664192 -9.400845\nBa Sb Br\n2 1 1\ndirect\n0.000000 0.256175 0.256175 Ba\n0.000000 0.743825 0.743825 Ba\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sb",
"Br"
],
"chemical_system": "Ba-Br-Sb",
"density": 0.49747958510268125,
"density_atomic": 0.002515875602223777,
"volume": 1589.9037283339483,
"volume_molar": 239.36560117189592,
"formula_full": "Ba2 Sb1 Br1",
"formula_reduced": "Ba2SbBr",
"formula_anonymous": "ABC2",
"energy": -11.51704647,
"energy_per_atom": -2.8792616175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -10.79104647,
"band_gap": 0.7405000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:30.902000Z",
"spacegroup": 71
},
{
"id": "mp-1096035",
"created_at": "2022-09-04T14:40:21.433273Z",
"structure_string": "Ca2 Tl1 Ag1\n1.0\n-6.243514 6.634311 9.606341\n6.243514 -6.634311 9.606341\n6.243514 6.634311 -9.606341\nCa Tl Ag\n2 1 1\ndirect\n0.000000 0.239583 0.239583 Ca\n0.000000 0.760417 0.760417 Ca\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Tl",
"Ag"
],
"chemical_system": "Ag-Ca-Tl",
"density": 0.4093959013381502,
"density_atomic": 0.0025131423280925222,
"volume": 1591.6328953147688,
"volume_molar": 239.62593334579708,
"formula_full": "Ca2 Tl1 Ag1",
"formula_reduced": "Ca2TlAg",
"formula_anonymous": "ABC2",
"energy": -4.68125084,
"energy_per_atom": -1.17031271,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.68125084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5893599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.934000Z",
"spacegroup": 71
},
{
"id": "mp-1096106",
"created_at": "2022-09-04T14:47:29.210842Z",
"structure_string": "Sr2 Cd1 Ga1\n1.0\n-6.538480 6.622402 9.199620\n6.538480 -6.622402 9.199620\n6.538480 6.622402 -9.199620\nSr Cd Ga\n2 1 1\ndirect\n0.770713 0.000000 0.770713 Sr\n0.229287 0.000000 0.229287 Sr\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Cd",
"Ga"
],
"chemical_system": "Cd-Ga-Sr",
"density": 0.37243443669715726,
"density_atomic": 0.002510370203133605,
"volume": 1593.3904867923238,
"volume_molar": 239.8905449277074,
"formula_full": "Sr2 Cd1 Ga1",
"formula_reduced": "Sr2CdGa",
"formula_anonymous": "ABC2",
"energy": -2.85206477,
"energy_per_atom": -0.7130161925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.85206477,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.8558573,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:14.800000Z",
"spacegroup": 71
},
{
"id": "mp-1093616",
"created_at": "2022-09-04T14:42:58.456014Z",
"structure_string": "Sr1 Mg1 Hg2\n1.0\n-6.471900 6.737794 9.160673\n6.471900 -6.737794 9.160673\n6.471900 6.737794 -9.160673\nSr Mg Hg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Mg\n0.232730 0.000000 0.232730 Hg\n0.767270 0.000000 0.767270 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Hg"
],
"chemical_system": "Hg-Mg-Sr",
"density": 0.5332347513776269,
"density_atomic": 0.0025033587527148638,
"volume": 1597.853282379941,
"volume_molar": 240.56243450800082,
"formula_full": "Sr1 Mg1 Hg2",
"formula_reduced": "SrMgHg2",
"formula_anonymous": "ABC2",
"energy": -0.95437335,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -0.95437335,
"band_gap": 0.3729000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.888000Z",
"spacegroup": 71
},
{
"id": "mp-1093608",
"created_at": "2022-09-04T14:42:52.323832Z",
"structure_string": "La2 Ga1 Cu1\n1.0\n-5.347984 7.314074 10.245096\n5.347984 -7.314074 10.245096\n5.347984 7.314074 -10.245096\nLa Ga Cu\n2 1 1\ndirect\n0.000000 0.243737 0.243737 La\n0.000000 0.756263 0.756263 La\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"La",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-La",
"density": 0.4258433886661904,
"density_atomic": 0.0024953675230656304,
"volume": 1602.9702891563988,
"volume_molar": 241.33281788494338,
"formula_full": "La2 Ga1 Cu1",
"formula_reduced": "La2GaCu",
"formula_anonymous": "ABC2",
"energy": -9.58233865,
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"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -9.58233865,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.104000Z",
"spacegroup": 71
},
{
"id": "mp-1071565",
"created_at": "2022-09-04T14:43:01.980619Z",
"structure_string": "Ca2 C4\n1.0\n6.778993 9.339547 0.000000\n-6.778993 9.339547 0.000000\n0.000000 9.005348 18.990895\nCa C\n2 4\ndirect\n0.446257 0.446257 0.245079 Ca\n0.553743 0.553743 0.754921 Ca\n0.985174 0.985174 0.478085 C\n0.014826 0.014826 0.521915 C\n0.577070 0.577070 0.211095 C\n0.422930 0.422930 0.788905 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"C"
],
"chemical_system": "C-Ca",
"density": 0.08852514194436198,
"density_atomic": 0.002495082009061674,
"volume": 2404.730577275262,
"volume_molar": 241.36043377046144,
"formula_full": "Ca2 C4",
"formula_reduced": "CaC2",
"formula_anonymous": "AB2",
"energy": -19.12794662,
"energy_per_atom": -3.1879911033333332,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -19.12794662,
"band_gap": 0.6480000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0026537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.194000Z",
"spacegroup": 12
},
{
"id": "mp-1096302",
"created_at": "2022-09-04T14:45:57.846390Z",
"structure_string": "Sr2 Ga1 Hg1\n1.0\n-6.550257 6.587701 9.289148\n6.550257 -6.587701 9.289148\n6.550257 6.587701 -9.289148\nSr Ga Hg\n2 1 1\ndirect\n0.000000 0.232300 0.232300 Sr\n0.000000 0.767700 0.767700 Sr\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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"Ga",
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],
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"density": 0.4614454591922697,
"density_atomic": 0.002494777958428298,
"volume": 1603.3491022663943,
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"formula_full": "Sr2 Ga1 Hg1",
"formula_reduced": "Sr2GaHg",
"formula_anonymous": "ABC2",
"energy": -2.76694759,
"energy_per_atom": -0.6917368975,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -2.76694759,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.293000Z",
"spacegroup": 71
},
{
"id": "mp-1206633",
"created_at": "2022-09-04T14:40:15.935239Z",
"structure_string": "Co1 Cl6\n1.0\n5.030051 -6.425303 0.000000\n5.030051 6.425303 0.000000\n0.000000 0.000000 43.411698\nCo Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.249980 Cl\n0.000000 0.000000 0.750020 Cl\n0.267684 0.035593 0.000000 Cl\n0.732316 0.964407 0.000000 Cl\n0.035593 0.267684 0.000000 Cl\n0.964407 0.732316 0.000000 Cl\n",
"nsites": 7,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Co",
"density": 0.16075257837314846,
"density_atomic": 0.002494567558892588,
"volume": 2806.0975839465764,
"volume_molar": 241.41020909746,
"formula_full": "Co1 Cl6",
"formula_reduced": "CoCl6",
"formula_anonymous": "AB6",
"energy": -20.16140489,
"energy_per_atom": -2.8802006985714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -16.47740489,
"band_gap": 0.2615999999999996,
"is_gap_direct": true,
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"total_magnetization": 5.0649422,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.702000Z",
"spacegroup": 65
}
]
}