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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_per_atom&page=22",
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"results": [
{
"id": "mp-1225236",
"created_at": "2022-09-04T14:43:10.128845Z",
"structure_string": "Na4 Zn2 Sn10\n1.0\n18.732225 -0.000000 -0.000000\n-0.000000 18.660966 -0.000000\n9.366113 9.330484 32.641176\nNa Zn Sn\n4 2 10\ndirect\n0.406011 0.954778 0.789564 Na\n0.343989 0.994342 0.710436 Na\n0.804424 0.255658 0.789564 Na\n0.945576 0.295222 0.710436 Na\n0.749991 0.249991 0.500017 Zn\n0.000009 0.000009 0.999983 Zn\n0.266693 0.777340 0.130877 Sn\n0.483307 0.158217 0.369123 Sn\n0.602430 0.091783 0.130877 Sn\n0.147570 0.472660 0.369123 Sn\n0.222690 0.397538 0.869052 Sn\n0.527310 0.516590 0.630948 Sn\n0.908258 0.733410 0.869052 Sn\n0.841742 0.852462 0.630948 Sn\n0.249972 0.749972 0.500056 Sn\n0.500028 0.500028 -0.000056 Sn\n",
"nsites": 16,
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"elements": [
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],
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"density": 0.2051828522081101,
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"volume": 11410.095631612647,
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"formula_full": "Na4 Zn2 Sn10",
"formula_reduced": "Na2ZnSn5",
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"updated_at": "2021-11-28T01:35:57.281000Z",
"spacegroup": 24
},
{
"id": "mp-1097562",
"created_at": "2022-09-04T14:48:28.274140Z",
"structure_string": "Ca1 Hg2 Pb1\n1.0\n-6.030871 6.304210 8.885748\n6.030871 -6.304210 8.885748\n6.030871 6.304210 -8.885748\nCa Hg Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.256100 0.256100 Hg\n0.000000 0.743900 0.743900 Hg\n0.000000 0.500000 0.500000 Pb\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Hg",
"Pb"
],
"chemical_system": "Ca-Hg-Pb",
"density": 0.7968310623763107,
"density_atomic": 0.002960024440274489,
"volume": 1351.3401935387642,
"volume_molar": 203.449021503402,
"formula_full": "Ca1 Hg2 Pb1",
"formula_reduced": "CaHg2Pb",
"formula_anonymous": "ABC2",
"energy": -2.92022167,
"energy_per_atom": -0.7300554175,
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"energy_uncorrected": -2.92022167,
"band_gap": 0.2955000000000001,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:15.845000Z",
"spacegroup": 71
},
{
"id": "mp-1096751",
"created_at": "2022-09-04T14:42:12.959266Z",
"structure_string": "Ca2 In1 Hg1\n1.0\n-9.307240 9.307240 6.385406\n9.307240 -9.307240 6.385406\n9.307240 9.307240 -6.385406\nCa In Hg\n2 1 1\ndirect\n0.242795 0.242795 0.000000 Ca\n0.757205 0.757205 0.000000 Ca\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ca",
"In",
"Hg"
],
"chemical_system": "Ca-Hg-In",
"density": 0.29687629687682876,
"density_atomic": 0.0018078802405857432,
"volume": 2212.5359358449664,
"volume_molar": 333.1050710554179,
"formula_full": "Ca2 In1 Hg1",
"formula_reduced": "Ca2InHg",
"formula_anonymous": "ABC2",
"energy": -2.9216728,
"energy_per_atom": -0.7304182,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -2.9216728,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.5956939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.837000Z",
"spacegroup": 139
},
{
"id": "mp-1095958",
"created_at": "2022-09-04T14:47:06.586669Z",
"structure_string": "Ca1 Sn1 Hg2\n1.0\n-5.966625 6.393292 9.022291\n5.966625 -6.393292 9.022291\n5.966625 6.393292 -9.022291\nCa Sn Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.259646 0.259646 Hg\n0.000000 0.740354 0.740354 Hg\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Sn",
"Hg"
],
"chemical_system": "Ca-Hg-Sn",
"density": 0.6754328847773211,
"density_atomic": 0.002905560251634056,
"volume": 1376.6708151209195,
"volume_molar": 207.26263572105285,
"formula_full": "Ca1 Sn1 Hg2",
"formula_reduced": "CaSnHg2",
"formula_anonymous": "ABC2",
"energy": -2.96923094,
"energy_per_atom": -0.742307735,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.96923094,
"band_gap": 0.0926,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.51e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.943000Z",
"spacegroup": 71
},
{
"id": "mp-1186137",
"created_at": "2022-09-04T14:43:07.005238Z",
"structure_string": "Na1 Hg3\n1.0\n4.751194 0.000000 0.000000\n0.000000 4.751194 0.000000\n0.000000 0.000000 4.751194\nNa Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Hg"
],
"chemical_system": "Hg-Na",
"density": 9.672836831635895,
"density_atomic": 0.03729509346345096,
"volume": 107.2527141920152,
"volume_molar": 16.147273543909133,
"formula_full": "Na1 Hg3",
"formula_reduced": "NaHg3",
"formula_anonymous": "AB3",
"energy": -2.97055665,
"energy_per_atom": -0.7426391625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -2.97055665,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.00094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.803000Z",
"spacegroup": 221
},
{
"id": "mp-1186142",
"created_at": "2022-09-04T14:40:20.953692Z",
"structure_string": "Na1 Hg3\n1.0\n0.000000 3.740925 3.740925\n3.740925 0.000000 3.740925\n3.740925 3.740925 0.000000\nNa Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Hg"
],
"chemical_system": "Hg-Na",
"density": 9.9082088819418,
"density_atomic": 0.03820260619912875,
"volume": 104.7048983818079,
"volume_molar": 15.763690907918585,
"formula_full": "Na1 Hg3",
"formula_reduced": "NaHg3",
"formula_anonymous": "AB3",
"energy": -2.98010689,
"energy_per_atom": -0.7450267225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2.98010689,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.798000Z",
"spacegroup": 225
},
{
"id": "mp-1183661",
"created_at": "2022-09-04T14:42:22.389369Z",
"structure_string": "Cd6 Hg2\n1.0\n3.201539 -5.545229 0.000000\n3.201539 5.545229 0.000000\n0.000000 0.000000 5.197813\nCd Hg\n6 2\ndirect\n0.166729 0.333459 0.250000 Cd\n0.666541 0.833271 0.250000 Cd\n0.166729 0.833271 0.250000 Cd\n0.833271 0.666541 0.750000 Cd\n0.333459 0.166729 0.750000 Cd\n0.833271 0.166729 0.750000 Cd\n0.333333 0.666667 0.750000 Hg\n0.666667 0.333333 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cd",
"Hg"
],
"chemical_system": "Cd-Hg",
"density": 9.678087292458288,
"density_atomic": 0.04334720083216404,
"volume": 184.55632304782927,
"volume_molar": 13.892801944275751,
"formula_full": "Cd6 Hg2",
"formula_reduced": "Cd3Hg",
"formula_anonymous": "AB3",
"energy": -5.98054278,
"energy_per_atom": -0.7475678475,
"energy_above_hull": null,
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"energy_uncorrected": -5.98054278,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.000856,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.024000Z",
"spacegroup": 194
},
{
"id": "mp-1247858",
"created_at": "2022-09-04T14:45:42.939074Z",
"structure_string": "Ag8 Te4\n1.0\n14.019176 0.414772 8.191274\n4.998201 13.270844 8.302850\n6.409570 5.034730 54.395364\nAg Te\n8 4\ndirect\n0.699808 0.500069 0.124978 Ag\n0.502698 0.302756 0.375006 Ag\n0.750014 0.749916 0.187531 Ag\n0.697286 0.497362 0.374968 Ag\n0.300989 0.499891 0.625045 Ag\n0.698968 0.499987 0.625033 Ag\n0.517069 0.683181 0.874961 Ag\n0.683214 0.517011 0.874961 Ag\n0.000103 0.000019 0.999918 Te\n0.999891 0.999880 0.250085 Te\n0.000114 0.000089 0.499932 Te\n0.999846 0.999837 0.750082 Te\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ag",
"Te"
],
"chemical_system": "Ag-Te",
"density": 0.2547269449252411,
"density_atomic": 0.001340377703821693,
"volume": 8952.700396153657,
"volume_molar": 449.28684973120903,
"formula_full": "Ag8 Te4",
"formula_reduced": "Ag2Te",
"formula_anonymous": "AB2",
"energy": -8.98729825,
"energy_per_atom": -0.7489415208333333,
"energy_above_hull": null,
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"energy_uncorrected": -7.29929825,
"band_gap": 0.1022000000000007,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.053000Z",
"spacegroup": 1
},
{
"id": "mp-1185553",
"created_at": "2022-09-04T14:40:28.956689Z",
"structure_string": "Cs3 Hg1\n1.0\n6.783537 0.000000 0.000000\n0.000000 6.783537 0.000000\n0.000000 0.000000 6.783537\nCs Hg\n3 1\ndirect\n0.000000 0.500000 0.500000 Cs\n0.500000 0.000000 0.500000 Cs\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Hg\n",
"nsites": 4,
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"elements": [
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"Hg"
],
"chemical_system": "Cs-Hg",
"density": 3.188081289407898,
"density_atomic": 0.012814197015045237,
"volume": 312.1537771975546,
"volume_molar": 46.9958496262338,
"formula_full": "Cs3 Hg1",
"formula_reduced": "Cs3Hg",
"formula_anonymous": "AB3",
"energy": -3.00482285,
"energy_per_atom": -0.7512057125,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.356000Z",
"spacegroup": 221
},
{
"id": "mp-1186152",
"created_at": "2022-09-04T14:42:02.185369Z",
"structure_string": "Na2 Hg6\n1.0\n3.336647 -5.779242 0.000000\n3.336647 5.779242 0.000000\n0.000000 0.000000 5.508011\nNa Hg\n2 6\ndirect\n0.666667 0.333333 0.250000 Na\n0.333333 0.666667 0.750000 Na\n0.832808 0.167192 0.750000 Hg\n0.334384 0.167192 0.750000 Hg\n0.832808 0.665616 0.750000 Hg\n0.167192 0.832808 0.250000 Hg\n0.665616 0.832808 0.250000 Hg\n0.167192 0.334384 0.250000 Hg\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
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"density": 9.767562772067706,
"density_atomic": 0.037660323732844454,
"volume": 212.42515217740976,
"volume_molar": 15.990677092209776,
"formula_full": "Na2 Hg6",
"formula_reduced": "NaHg3",
"formula_anonymous": "AB3",
"energy": -6.01804276,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:28.572000Z",
"spacegroup": 194
},
{
"id": "mp-1096423",
"created_at": "2022-09-04T14:44:28.569081Z",
"structure_string": "Na2 Tl1 Cd1\n1.0\n-6.434168 6.581107 9.307359\n6.434168 -6.581107 9.307359\n6.434168 6.581107 -9.307359\nNa Tl Cd\n2 1 1\ndirect\n0.000000 0.250003 0.250003 Na\n0.000000 0.749997 0.749997 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.38212658446245024,
"density_atomic": 0.002537360565690905,
"volume": 1576.4413044351184,
"volume_molar": 237.33878587965737,
"formula_full": "Na2 Tl1 Cd1",
"formula_reduced": "Na2TlCd",
"formula_anonymous": "ABC2",
"energy": -3.00953429,
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"updated_at": "2021-11-28T01:36:42.525000Z",
"spacegroup": 71
},
{
"id": "mp-725114",
"created_at": "2022-09-04T14:45:24.627547Z",
"structure_string": "K2 Mg1 Cr2 H4 O10\n1.0\n5.768909 0.000000 0.000000\n-2.224947 6.103870 0.000000\n-0.681228 -3.207834 6.933997\nK Mg Cr H O\n2 1 2 4 10\ndirect\n0.848954 0.216874 0.244200 K\n0.151046 0.783126 0.755800 K\n0.000000 0.000000 0.000000 Mg\n0.198709 0.872393 0.234729 Cr\n0.801291 0.127607 0.765271 Cr\n0.326929 0.358124 0.389575 H\n0.673071 0.641876 0.610425 H\n0.326474 0.262780 0.297574 H\n0.673526 0.737220 0.702426 H\n0.504207 0.451115 0.268032 O\n0.889988 0.452770 0.372454 O\n0.110012 0.547230 0.627546 O\n0.036744 0.902117 0.369183 O\n0.963256 0.097883 0.630817 O\n0.213475 0.081114 0.086428 O\n0.786525 0.918886 0.913572 O\n0.669288 0.079478 0.104015 O\n0.330712 0.920522 0.895985 O\n0.495793 0.548885 0.731968 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Mg",
"Cr",
"H",
"O"
],
"chemical_system": "Cr-H-K-Mg-O",
"density": 2.5198670278101445,
"density_atomic": 0.0778163735595481,
"volume": 244.16455214866144,
"volume_molar": 7.738912113903156,
"formula_full": "K2 Mg1 Cr2 H4 O10",
"formula_reduced": "K2MgCr2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -14.345496730000002,
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"updated_at": "2021-11-28T01:37:08.148000Z",
"spacegroup": 2
}
]
}