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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=12119",
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"results": [
{
"id": "mp-990248",
"created_at": "2022-09-04T14:43:10.789575Z",
"structure_string": "Ti1 Ag1 F6\n1.0\n-5.262920 0.000000 0.000000\n2.620664 4.787547 0.000000\n-0.040191 -2.842972 -4.843993\nTi Ag F\n1 1 6\ndirect\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ag\n0.423069 0.003899 0.290931 F\n0.576931 0.996101 0.709069 F\n0.256932 0.413443 0.727376 F\n0.743068 0.586557 0.272624 F\n0.849272 0.641508 0.741204 F\n0.150728 0.358492 0.258796 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Ag",
"F"
],
"chemical_system": "Ag-F-Ti",
"density": 3.6696781019523264,
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"volume": 122.05155752113257,
"volume_molar": 9.187645742118713,
"formula_full": "Ti1 Ag1 F6",
"formula_reduced": "TiAgF6",
"formula_anonymous": "ABC6",
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"spacegroup": 2
},
{
"id": "mp-1185876",
"created_at": "2022-09-04T14:46:55.181772Z",
"structure_string": "Mg2 Hg4\n1.0\n1.752089 -7.847085 0.000000\n1.752089 7.847085 0.000000\n0.000000 0.000000 5.046328\nMg Hg\n2 4\ndirect\n0.608468 0.391532 0.250000 Mg\n0.391532 0.608468 0.750000 Mg\n0.272160 0.727840 0.250000 Hg\n0.942913 0.057087 0.250000 Hg\n0.727840 0.272160 0.750000 Hg\n0.057087 0.942913 0.750000 Hg\n",
"nsites": 6,
"nelements": 2,
"elements": [
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],
"chemical_system": "Hg-Mg",
"density": 10.183412974600557,
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"volume": 138.7618211133217,
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"formula_full": "Mg2 Hg4",
"formula_reduced": "MgHg2",
"formula_anonymous": "AB2",
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"is_stable": null,
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"energy_uncorrected": -5.03049026,
"band_gap": 0.0,
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"total_magnetization": 0.0013595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.617000Z",
"spacegroup": 63
},
{
"id": "mp-1093623",
"created_at": "2022-09-04T14:42:59.274818Z",
"structure_string": "Li1 Hg2 Pt1\n1.0\n-5.228181 5.341654 7.547789\n5.228181 -5.341654 7.547789\n5.228181 5.341654 -7.547789\nLi Hg Pt\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.751962 0.000000 0.751962 Hg\n0.248038 0.000000 0.248038 Hg\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Pt"
],
"chemical_system": "Hg-Li-Pt",
"density": 1.1879766920574626,
"density_atomic": 0.004744100504234241,
"volume": 843.1524577588289,
"volume_molar": 126.93956956909055,
"formula_full": "Li1 Hg2 Pt1",
"formula_reduced": "LiHg2Pt",
"formula_anonymous": "ABC2",
"energy": -5.02829707,
"energy_per_atom": -1.2570742675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02829707,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.9999802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.245000Z",
"spacegroup": 71
},
{
"id": "mp-1185755",
"created_at": "2022-09-04T14:47:04.752407Z",
"structure_string": "Mg2 Cd1 Hg1\n1.0\n0.000000 3.490687 3.490687\n3.490687 0.000000 3.490687\n3.490687 3.490687 0.000000\nMg Cd Hg\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg-Mg",
"density": 7.058753384479772,
"density_atomic": 0.047021585611227226,
"volume": 85.06731425587932,
"volume_molar": 12.8071835131015,
"formula_full": "Mg2 Cd1 Hg1",
"formula_reduced": "Mg2CdHg",
"formula_anonymous": "ABC2",
"energy": -5.02411891,
"energy_per_atom": -1.2560297275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02411891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006241,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.452000Z",
"spacegroup": 225
},
{
"id": "mp-1186024",
"created_at": "2022-09-04T14:40:38.561225Z",
"structure_string": "Na3 Cd1\n1.0\n0.000000 3.934776 3.934776\n3.934776 0.000000 3.934776\n3.934776 3.934776 0.000000\nNa Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 2.4720041479917594,
"density_atomic": 0.03282992982190054,
"volume": 121.84004113623287,
"volume_molar": 18.343446948164615,
"formula_full": "Na3 Cd1",
"formula_reduced": "Na3Cd",
"formula_anonymous": "AB3",
"energy": -5.02368393,
"energy_per_atom": -1.2559209825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02368393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.697000Z",
"spacegroup": 225
},
{
"id": "mp-866104",
"created_at": "2022-09-04T14:39:36.620697Z",
"structure_string": "Ca1 Cd1 Hg2\n1.0\n0.000000 3.681838 3.681838\n3.681838 0.000000 3.681838\n3.681838 3.681838 0.000000\nCa Cd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"Cd",
"Hg"
],
"chemical_system": "Ca-Cd-Hg",
"density": 9.210331943210909,
"density_atomic": 0.04007153402304139,
"volume": 99.82148419124594,
"volume_molar": 15.028475716794945,
"formula_full": "Ca1 Cd1 Hg2",
"formula_reduced": "CaCdHg2",
"formula_anonymous": "ABC2",
"energy": -5.02152542,
"energy_per_atom": -1.255381355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02152542,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.870000Z",
"spacegroup": 225
},
{
"id": "mp-1186875",
"created_at": "2022-09-04T14:40:56.444883Z",
"structure_string": "Rb3 Tb1\n1.0\n-3.119746 3.119746 6.805386\n3.119746 -3.119746 6.805386\n3.119746 3.119746 -6.805386\nRb Tb\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Tb"
],
"chemical_system": "Rb-Tb",
"density": 2.603094081269086,
"density_atomic": 0.015097629503705367,
"volume": 264.9422546114469,
"volume_molar": 39.88798876354731,
"formula_full": "Rb3 Tb1",
"formula_reduced": "Rb3Tb",
"formula_anonymous": "AB3",
"energy": -5.02007769,
"energy_per_atom": -1.2550194225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.02007769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4216914,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.652000Z",
"spacegroup": 139
},
{
"id": "mp-1096722",
"created_at": "2022-09-04T14:40:29.342140Z",
"structure_string": "Li2 Zn1 Cu1\n1.0\n-5.099185 5.217510 7.203798\n5.099185 -5.217510 7.203798\n5.099185 5.217510 -7.203798\nLi Zn Cu\n2 1 1\ndirect\n0.235271 0.000000 0.235271 Li\n0.764729 0.000000 0.764729 Li\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Zn",
"Cu"
],
"chemical_system": "Cu-Li-Zn",
"density": 0.3093885529380207,
"density_atomic": 0.005217643652469171,
"volume": 766.6295873055763,
"volume_molar": 115.41878213837222,
"formula_full": "Li2 Zn1 Cu1",
"formula_reduced": "Li2ZnCu",
"formula_anonymous": "ABC2",
"energy": -5.01780661,
"energy_per_atom": -1.2544516525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.01780661,
"band_gap": 0.5648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0001085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.328000Z",
"spacegroup": 71
},
{
"id": "mp-1186031",
"created_at": "2022-09-04T14:41:55.649478Z",
"structure_string": "Na3 Cd1\n1.0\n-2.423068 2.423068 5.182185\n2.423068 -2.423068 5.182185\n2.423068 2.423068 -5.182185\nNa Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Cd"
],
"chemical_system": "Cd-Na",
"density": 2.4747716002241686,
"density_atomic": 0.03286668350722476,
"volume": 121.70379159554443,
"volume_molar": 18.322934100351837,
"formula_full": "Na3 Cd1",
"formula_reduced": "Na3Cd",
"formula_anonymous": "AB3",
"energy": -5.01409102,
"energy_per_atom": -1.253522755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -5.01409102,
"band_gap": 0.0,
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"total_magnetization": 0.0017304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.805000Z",
"spacegroup": 139
},
{
"id": "mp-975057",
"created_at": "2022-09-04T14:41:52.479792Z",
"structure_string": "Rb3 Dy1\n1.0\n6.394361 0.000000 0.000000\n0.000000 6.394361 0.000000\n0.000000 0.000000 6.394361\nRb Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Dy\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Dy"
],
"chemical_system": "Dy-Rb",
"density": 2.6605506384596986,
"density_atomic": 0.015299193512823345,
"volume": 261.45169002845245,
"volume_molar": 39.362471982280724,
"formula_full": "Rb3 Dy1",
"formula_reduced": "Rb3Dy",
"formula_anonymous": "AB3",
"energy": -5.01311319,
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"energy_above_hull": null,
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"energy_uncorrected": -5.01311319,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.916000Z",
"spacegroup": 221
},
{
"id": "mp-1095928",
"created_at": "2022-09-04T14:41:01.374314Z",
"structure_string": "In2 Ga1 Hg1\n1.0\n-5.766367 6.009294 8.509610\n5.766367 -6.009294 8.509610\n5.766367 6.009294 -8.509610\nIn Ga Hg\n2 1 1\ndirect\n0.000000 0.236442 0.236442 In\n0.000000 0.763558 0.763558 In\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",
"Hg"
],
"chemical_system": "Ga-Hg-In",
"density": 0.70384887689947,
"density_atomic": 0.003391287520864182,
"volume": 1179.4930318915287,
"volume_molar": 177.5768265872489,
"formula_full": "In2 Ga1 Hg1",
"formula_reduced": "In2GaHg",
"formula_anonymous": "ABC2",
"energy": -5.01049337,
"energy_per_atom": -1.2526233425,
"energy_above_hull": null,
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"energy_uncorrected": -5.01049337,
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"total_magnetization": 1.9999137,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.055000Z",
"spacegroup": 71
},
{
"id": "mp-1097474",
"created_at": "2022-09-04T14:48:09.542143Z",
"structure_string": "Na1 Cd2 Pd1\n1.0\n-5.672306 6.303934 8.884941\n5.672306 -6.303934 8.884941\n5.672306 6.303934 -8.884941\nNa Cd Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.269339 0.269339 Cd\n0.000000 0.730661 0.730661 Cd\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Cd",
"Pd"
],
"chemical_system": "Cd-Na-Pd",
"density": 0.4628611789633185,
"density_atomic": 0.0031475609075781496,
"volume": 1270.8252889942482,
"volume_molar": 191.32721929227606,
"formula_full": "Na1 Cd2 Pd1",
"formula_reduced": "NaCd2Pd",
"formula_anonymous": "ABC2",
"energy": -5.00708211,
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"energy_above_hull": null,
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"energy_uncorrected": -5.00708211,
"band_gap": 0.3178999999999998,
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"total_magnetization": 0.0017015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.735000Z",
"spacegroup": 71
}
]
}