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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=12112",
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"results": [
{
"id": "mp-1096735",
"created_at": "2022-09-04T14:46:24.702067Z",
"structure_string": "Ba1 Mg1 Hg2\n1.0\n-6.697990 6.721994 9.506921\n6.697990 -6.721994 9.506921\n6.697990 6.721994 -9.506921\nBa Mg Hg\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.228745 0.228745 Hg\n0.000000 0.771255 0.771255 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ba-Hg-Mg",
"density": 0.5458457767222724,
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"volume": 1712.1526867227026,
"volume_molar": 257.77061205140745,
"formula_full": "Ba1 Mg1 Hg2",
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"spacegroup": 71
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{
"id": "mp-1097558",
"created_at": "2022-09-04T14:45:20.411996Z",
"structure_string": "Sc2 Cd1 Hg1\n1.0\n-5.881634 5.896373 8.837350\n5.881634 -5.896373 8.837350\n5.881634 5.896373 -8.837350\nSc Cd Hg\n2 1 1\ndirect\n0.743618 0.000000 0.743618 Sc\n0.256382 0.000000 0.256382 Sc\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.500000 Hg\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Hg-Sc",
"density": 0.5457518246627,
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"volume": 1225.9280765568406,
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"formula_full": "Sc2 Cd1 Hg1",
"formula_reduced": "Sc2CdHg",
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"energy": -6.6278633,
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"energy_uncorrected": -6.6278633,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.305000Z",
"spacegroup": 71
},
{
"id": "mp-1093767",
"created_at": "2022-09-04T14:39:26.282016Z",
"structure_string": "Sc2 Tl1 Mo1\n1.0\n-5.206349 6.027503 9.470115\n5.206349 -6.027503 9.470115\n5.206349 6.027503 -9.470115\nSc Tl Mo\n2 1 1\ndirect\n0.000000 0.218122 0.218122 Sc\n0.000000 0.781878 0.781878 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
"Sc",
"Tl",
"Mo"
],
"chemical_system": "Mo-Sc-Tl",
"density": 0.5451167130159293,
"density_atomic": 0.0033649145098942003,
"volume": 1188.7374815135402,
"volume_molar": 178.9686110090609,
"formula_full": "Sc2 Tl1 Mo1",
"formula_reduced": "Sc2TlMo",
"formula_anonymous": "ABC2",
"energy": -15.50063898,
"energy_per_atom": -3.875159745,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -15.50063898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.517531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.629000Z",
"spacegroup": 71
},
{
"id": "mp-1097273",
"created_at": "2022-09-04T14:39:27.578603Z",
"structure_string": "Mg2 Zn1 Ir1\n1.0\n-5.268767 5.592930 7.919557\n5.268767 -5.592930 7.919557\n5.268767 5.592930 -7.919557\nMg Zn Ir\n2 1 1\ndirect\n0.000000 0.261691 0.261691 Mg\n0.000000 0.738309 0.738309 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Ir"
],
"chemical_system": "Ir-Mg-Zn",
"density": 0.5447485508383524,
"density_atomic": 0.004284999089706322,
"volume": 933.4891131270102,
"volume_molar": 140.54007092946048,
"formula_full": "Mg2 Zn1 Ir1",
"formula_reduced": "Mg2ZnIr",
"formula_anonymous": "ABC2",
"energy": -6.05601468,
"energy_per_atom": -1.51400367,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -6.05601468,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.916000Z",
"spacegroup": 71
},
{
"id": "mp-1096691",
"created_at": "2022-09-04T14:40:35.164309Z",
"structure_string": "Sr2 Tl1 Pb1\n1.0\n-6.598010 6.922155 9.791845\n6.598010 -6.922155 9.791845\n6.598010 6.922155 -9.791845\nSr Tl Pb\n2 1 1\ndirect\n0.000000 0.251413 0.251413 Sr\n0.000000 0.748587 0.748587 Sr\n0.000000 0.000000 0.000000 Tl\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Tl",
"Pb"
],
"chemical_system": "Pb-Sr-Tl",
"density": 0.5447254120781533,
"density_atomic": 0.0022360483015703594,
"volume": 1788.8701228818854,
"volume_molar": 269.32069203383026,
"formula_full": "Sr2 Tl1 Pb1",
"formula_reduced": "Sr2TlPb",
"formula_anonymous": "ABC2",
"energy": -4.89380767,
"energy_per_atom": -1.2234519175,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -4.89380767,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9491334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.422000Z",
"spacegroup": 71
},
{
"id": "mp-1096317",
"created_at": "2022-09-04T14:44:19.771428Z",
"structure_string": "Mg2 Ga1 Hg1\n1.0\n-5.400412 5.714635 7.875972\n5.400412 -5.714635 7.875972\n5.400412 5.714635 -7.875972\nMg Ga Hg\n2 1 1\ndirect\n0.000000 0.241674 0.241674 Mg\n0.000000 0.758326 0.758326 Mg\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ga",
"Hg"
],
"chemical_system": "Ga-Hg-Mg",
"density": 0.5446975137580196,
"density_atomic": 0.004114153072191612,
"volume": 972.2535670918044,
"volume_molar": 146.37619588597371,
"formula_full": "Mg2 Ga1 Hg1",
"formula_reduced": "Mg2GaHg",
"formula_anonymous": "ABC2",
"energy": -2.26507654,
"energy_per_atom": -0.566269135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.26507654,
"band_gap": 0.0684999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.0007182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.899000Z",
"spacegroup": 71
},
{
"id": "mp-12103",
"created_at": "2022-09-04T14:45:26.408289Z",
"structure_string": "N2\n1.0\n1.964502 -3.402617 0.000000\n1.964502 3.402617 0.000000\n0.000000 0.000000 6.393125\nN\n2\ndirect\n0.333333 0.666667 0.250000 N\n0.666667 0.333333 0.750000 N\n",
"nsites": 2,
"nelements": 1,
"elements": [
"N"
],
"chemical_system": "N",
"density": 0.5442597096436589,
"density_atomic": 0.023400291164967585,
"volume": 85.46902198354636,
"volume_molar": 25.735324050222527,
"formula_full": "N2",
"formula_reduced": "N",
"formula_anonymous": "A",
"energy": -6.25202174,
"energy_per_atom": -3.12601087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.25202174,
"band_gap": 0.9634999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0000805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.588000Z",
"spacegroup": 194
},
{
"id": "mp-1096601",
"created_at": "2022-09-04T14:42:27.847369Z",
"structure_string": "Li1 P1 Ru2\n1.0\n-4.889685 5.187066 7.219793\n4.889685 -5.187066 7.219793\n4.889685 5.187066 -7.219793\nLi P Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 P\n0.000000 0.291254 0.291254 Ru\n0.000000 0.708746 0.708746 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"P",
"Ru"
],
"chemical_system": "Li-P-Ru",
"density": 0.5442169067178017,
"density_atomic": 0.005461005297381226,
"volume": 732.4658706920065,
"volume_molar": 110.27531438008054,
"formula_full": "Li1 P1 Ru2",
"formula_reduced": "LiPRu2",
"formula_anonymous": "ABC2",
"energy": -15.9431659,
"energy_per_atom": -3.985791475,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -15.9431659,
"band_gap": 0.4037000000000001,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.812000Z",
"spacegroup": 71
},
{
"id": "mp-1093884",
"created_at": "2022-09-04T14:45:54.244004Z",
"structure_string": "Sc1 Al1 Ru2\n1.0\n-4.666207 5.723301 7.830415\n4.666207 -5.723301 7.830415\n4.666207 5.723301 -7.830415\nSc Al Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Al\n0.000000 0.258113 0.258113 Ru\n0.000000 0.741887 0.741887 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Al",
"Ru"
],
"chemical_system": "Al-Ru-Sc",
"density": 0.5440853655386373,
"density_atomic": 0.004781945615283734,
"volume": 836.4796093070295,
"volume_molar": 125.93494875291844,
"formula_full": "Sc1 Al1 Ru2",
"formula_reduced": "ScAlRu2",
"formula_anonymous": "ABC2",
"energy": -17.93183485,
"energy_per_atom": -4.4829587125,
"energy_above_hull": null,
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"energy_uncorrected": -17.93183485,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.846000Z",
"spacegroup": 71
},
{
"id": "mp-1095980",
"created_at": "2022-09-04T14:40:41.770689Z",
"structure_string": "Ba1 Ca1 Tl2\n1.0\n-6.102037 7.202599 10.178816\n6.102037 -7.202599 10.178816\n6.102037 7.202599 -10.178816\nBa Ca Tl\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ca\n0.000000 0.243561 0.243561 Tl\n0.000000 0.756439 0.756439 Tl\n",
"nsites": 4,
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"elements": [
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"Ca",
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],
"chemical_system": "Ba-Ca-Tl",
"density": 0.5439419355610746,
"density_atomic": 0.002235314643253034,
"volume": 1789.4572525051035,
"volume_molar": 269.4090864647149,
"formula_full": "Ba1 Ca1 Tl2",
"formula_reduced": "BaCaTl2",
"formula_anonymous": "ABC2",
"energy": -3.69003811,
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"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.581000Z",
"spacegroup": 71
},
{
"id": "mp-1093642",
"created_at": "2022-09-04T14:43:03.950329Z",
"structure_string": "Li1 Sc1 Rh2\n1.0\n-4.738735 5.419596 7.659554\n4.738735 -5.419596 7.659554\n4.738735 5.419596 -7.659554\nLi Sc Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Sc\n0.000000 0.269074 0.269074 Rh\n0.000000 0.730926 0.730926 Rh\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Li-Rh-Sc",
"density": 0.5438561447513129,
"density_atomic": 0.005083550959064344,
"volume": 786.8515595122947,
"volume_molar": 118.4632712152139,
"formula_full": "Li1 Sc1 Rh2",
"formula_reduced": "LiScRh2",
"formula_anonymous": "ABC2",
"energy": -15.69222912,
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"updated_at": "2021-11-28T01:36:00.237000Z",
"spacegroup": 71
},
{
"id": "mp-1097608",
"created_at": "2022-09-04T14:47:20.093162Z",
"structure_string": "Ti2 Mn1 Tc1\n1.0\n-4.732862 5.088266 7.883740\n4.732862 -5.088266 7.883740\n4.732862 5.088266 -7.883740\nTi Mn Tc\n2 1 1\ndirect\n0.707291 0.000000 0.707291 Ti\n0.292709 0.000000 0.292709 Ti\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Tc\n",
"nsites": 4,
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"elements": [
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"Mn",
"Tc"
],
"chemical_system": "Mn-Tc-Ti",
"density": 0.5437385571140552,
"density_atomic": 0.005267130253763308,
"volume": 759.4268239601713,
"volume_molar": 114.33438077019731,
"formula_full": "Ti2 Mn1 Tc1",
"formula_reduced": "Ti2MnTc",
"formula_anonymous": "ABC2",
"energy": -22.03575965,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.813000Z",
"spacegroup": 71
}
]
}