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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10161",
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"results": [
{
"id": "mp-10621",
"created_at": "2022-09-04T14:42:46.817751Z",
"structure_string": "Rb4 Sb4 S8\n1.0\n6.689231 0.000000 0.000000\n-1.677866 6.519654 0.000000\n-2.273550 -2.580260 11.792058\nRb Sb S\n4 4 8\ndirect\n0.567615 0.324104 0.153578 Rb\n0.432385 0.675896 0.846422 Rb\n0.898481 0.721122 0.583146 Rb\n0.101519 0.278878 0.416854 Rb\n0.585624 0.181904 0.651410 Sb\n0.994895 0.796029 0.089220 Sb\n0.005105 0.203971 0.910780 Sb\n0.414376 0.818096 0.348590 Sb\n0.978342 0.831640 0.868809 S\n0.021658 0.168360 0.131191 S\n0.428374 0.803646 0.590092 S\n0.371327 0.801830 0.125246 S\n0.571626 0.196354 0.409908 S\n0.027423 0.768039 0.319296 S\n0.972577 0.231961 0.680704 S\n0.628673 0.198170 0.874754 S\n",
"nsites": 16,
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"volume": 514.2690031158602,
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"spacegroup": 2
},
{
"id": "mp-13172",
"created_at": "2022-09-04T14:40:27.057098Z",
"structure_string": "Y1 Mg1 Cu4\n1.0\n0.000000 3.611980 3.611980\n3.611980 0.000000 3.611980\n3.611980 3.611980 0.000000\nY Mg Cu\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Mg\n0.373827 0.878520 0.373827 Cu\n0.373827 0.373827 0.878520 Cu\n0.878520 0.373827 0.373827 Cu\n0.373827 0.373827 0.373827 Cu\n",
"nsites": 6,
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"elements": [
"Y",
"Mg",
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],
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"density": 6.473157220625767,
"density_atomic": 0.06366272791960505,
"volume": 94.24666827938879,
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"formula_full": "Y1 Mg1 Cu4",
"formula_reduced": "YMgCu4",
"formula_anonymous": "ABC4",
"energy": -25.8683053,
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"updated_at": "2021-11-28T01:35:00.833000Z",
"spacegroup": 216
},
{
"id": "mp-11010",
"created_at": "2022-09-04T14:39:12.251439Z",
"structure_string": "K2 Nd2 Te8\n1.0\n6.949011 0.000000 0.000000\n0.000000 6.949011 0.000000\n0.000000 0.000000 9.007910\nK Nd Te\n2 2 8\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Nd\n0.355885 0.855885 0.286811 Te\n0.144115 0.355885 0.286811 Te\n0.855885 0.644115 0.286811 Te\n0.355885 0.144115 0.713189 Te\n0.644115 0.855885 0.713189 Te\n0.644115 0.144115 0.286811 Te\n0.855885 0.355885 0.713189 Te\n0.144115 0.644115 0.713189 Te\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Nd",
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],
"chemical_system": "K-Nd-Te",
"density": 5.2967073739031765,
"density_atomic": 0.02758742778633271,
"volume": 434.9807489462649,
"volume_molar": 21.829294150371904,
"formula_full": "K2 Nd2 Te8",
"formula_reduced": "KNdTe4",
"formula_anonymous": "ABC4",
"energy": -51.73659457999999,
"energy_per_atom": -4.311382881666666,
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"updated_at": "2021-11-28T01:34:44.372000Z",
"spacegroup": 125
},
{
"id": "mp-1111991",
"created_at": "2022-09-04T14:48:22.701792Z",
"structure_string": "K2 Tb1 Cu1 Cl6\n1.0\n0.000000 5.185069 5.185069\n5.185069 0.000000 5.185069\n5.185069 5.185069 0.000000\nK Tb Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cu\n0.745239 0.254761 0.254761 Cl\n0.254761 0.254761 0.745239 Cl\n0.254761 0.745239 0.745239 Cl\n0.254761 0.745239 0.254761 Cl\n0.745239 0.254761 0.745239 Cl\n0.745239 0.745239 0.254761 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Tb",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Tb",
"density": 3.0577322971346645,
"density_atomic": 0.03586793582120159,
"volume": 278.8005434672654,
"volume_molar": 16.789761167243707,
"formula_full": "K2 Tb1 Cu1 Cl6",
"formula_reduced": "K2TbCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.11340692,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:08.012000Z",
"spacegroup": 225
},
{
"id": "mp-29570",
"created_at": "2022-09-04T14:43:04.937411Z",
"structure_string": "Ca4 Si6 Ag2\n1.0\n0.000000 4.338239 7.217543\n4.172510 0.000000 7.217543\n4.172510 4.338239 0.000000\nCa Si Ag\n4 6 2\ndirect\n0.750000 0.750000 0.750000 Ca\n0.752876 0.247124 0.752876 Ca\n0.250000 0.250000 0.250000 Ca\n0.247124 0.752876 0.247124 Ca\n0.837241 0.324465 0.162759 Si\n0.675535 0.162759 0.324465 Si\n0.162759 0.675535 0.837241 Si\n0.324465 0.837241 0.675535 Si\n0.161582 0.161582 0.838418 Si\n0.838418 0.838418 0.161582 Si\n0.666619 0.666619 0.333381 Ag\n0.333381 0.333381 0.666619 Ag\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ca",
"Si",
"Ag"
],
"chemical_system": "Ag-Ca-Si",
"density": 3.4607140449543676,
"density_atomic": 0.045925195100555434,
"volume": 261.2944805944846,
"volume_molar": 13.112934516258955,
"formula_full": "Ca4 Si6 Ag2",
"formula_reduced": "Ca2Si3Ag",
"formula_anonymous": "AB2C3",
"energy": -51.73571139,
"energy_per_atom": -4.3113092825,
"energy_above_hull": null,
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"energy_uncorrected": -51.73571139,
"band_gap": 0.0,
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"total_magnetization": 0.0001424,
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"updated_at": "2021-11-28T01:36:01.632000Z",
"spacegroup": 69
},
{
"id": "mp-1112362",
"created_at": "2022-09-04T14:39:30.293227Z",
"structure_string": "Cs3 Pr1 Cl6\n1.0\n0.000000 6.044012 6.044012\n6.044012 0.000000 6.044012\n6.044012 6.044012 0.000000\nCs Pr Cl\n3 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Pr\n0.771797 0.228203 0.228203 Cl\n0.228203 0.771797 0.771797 Cl\n0.228203 0.771797 0.228203 Cl\n0.771797 0.228203 0.771797 Cl\n0.228203 0.228203 0.771797 Cl\n0.771797 0.771797 0.228203 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Pr",
"Cl"
],
"chemical_system": "Cl-Cs-Pr",
"density": 2.829166184636586,
"density_atomic": 0.022646132841338852,
"volume": 441.57649652861414,
"volume_molar": 26.59235818402966,
"formula_full": "Cs3 Pr1 Cl6",
"formula_reduced": "Cs3PrCl6",
"formula_anonymous": "AB3C6",
"energy": -43.11250518,
"energy_per_atom": -4.311250518,
"energy_above_hull": null,
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"band_gap": 4.7154,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.179000Z",
"spacegroup": 225
},
{
"id": "mp-1184252",
"created_at": "2022-09-04T14:40:24.305344Z",
"structure_string": "Ga1 Si3\n1.0\n-1.855711 1.855711 4.620184\n1.855711 -1.855711 4.620184\n1.855711 1.855711 -4.620184\nGa Si\n1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.750000 0.250000 0.500000 Si\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n",
"nsites": 4,
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"elements": [
"Ga",
"Si"
],
"chemical_system": "Ga-Si",
"density": 4.0176495834774375,
"density_atomic": 0.06285213635430098,
"volume": 63.64143260702831,
"volume_molar": 9.581441633189455,
"formula_full": "Ga1 Si3",
"formula_reduced": "GaSi3",
"formula_anonymous": "AB3",
"energy": -17.24479462,
"energy_per_atom": -4.311198655,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.364000Z",
"spacegroup": 139
},
{
"id": "mp-21296",
"created_at": "2022-09-04T14:46:10.381426Z",
"structure_string": "Pt2 Pb8\n1.0\n6.799817 0.000000 0.000000\n0.000000 6.799817 0.000000\n0.000000 0.000000 6.144727\nPt Pb\n2 8\ndirect\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n0.825442 0.674558 0.251018 Pb\n0.325442 0.825442 0.251018 Pb\n0.325442 0.174558 0.748982 Pb\n0.674558 0.825442 0.748982 Pb\n0.174558 0.674558 0.748982 Pb\n0.825442 0.325442 0.748982 Pb\n0.174558 0.325442 0.251018 Pb\n0.674558 0.174558 0.251018 Pb\n",
"nsites": 10,
"nelements": 2,
"elements": [
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"Pb"
],
"chemical_system": "Pb-Pt",
"density": 11.968309377392801,
"density_atomic": 0.03519678193759983,
"volume": 284.11688368922313,
"volume_molar": 17.109918658690496,
"formula_full": "Pt2 Pb8",
"formula_reduced": "PtPb4",
"formula_anonymous": "AB4",
"energy": -43.11113554000001,
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"updated_at": "2021-11-28T01:37:22.326000Z",
"spacegroup": 125
},
{
"id": "mp-1190960",
"created_at": "2022-09-04T14:40:40.427579Z",
"structure_string": "Ca4 B8 H12\n1.0\n0.000000 0.000000 -3.564051\n0.000000 -3.426482 0.000000\n-16.619796 0.000000 0.000000\nCa B H\n4 8 12\ndirect\n0.489817 0.750000 0.386226 Ca\n0.010183 0.750000 0.886226 Ca\n0.510183 0.250000 0.613774 Ca\n0.989817 0.250000 0.113774 Ca\n0.051150 0.750000 0.522324 B\n0.448850 0.750000 0.022324 B\n0.948850 0.250000 0.477676 B\n0.551150 0.250000 0.977676 B\n0.481587 0.750000 0.749182 B\n0.018413 0.750000 0.249182 B\n0.518413 0.250000 0.250818 B\n0.981587 0.250000 0.750818 B\n0.957907 0.750000 0.594902 H\n0.542093 0.750000 0.094902 H\n0.042093 0.250000 0.405098 H\n0.457907 0.250000 0.905098 H\n0.395153 0.750000 0.529838 H\n0.104847 0.750000 0.029838 H\n0.604847 0.250000 0.470162 H\n0.895153 0.250000 0.970162 H\n0.051966 0.750000 0.176950 H\n0.448034 0.750000 0.676950 H\n0.948034 0.250000 0.823050 H\n0.551966 0.250000 0.323050 H\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.1181425120783155,
"density_atomic": 0.11824783236110352,
"volume": 202.96355138848674,
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"formula_full": "Ca4 B8 H12",
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"formula_anonymous": "AB2C3",
"energy": -103.46099039,
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"updated_at": "2021-11-28T01:35:08.429000Z",
"spacegroup": 62
},
{
"id": "mp-1110918",
"created_at": "2022-09-04T14:44:14.222305Z",
"structure_string": "K2 Ce1 Ag1 Cl6\n1.0\n0.000000 5.464630 5.464630\n5.464630 0.000000 5.464630\n5.464630 5.464630 0.000000\nK Ce Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.750296 0.249704 0.249704 Cl\n0.249704 0.249704 0.750296 Cl\n0.249704 0.750296 0.750296 Cl\n0.249704 0.750296 0.249704 Cl\n0.750296 0.249704 0.750296 Cl\n0.750296 0.750296 0.249704 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Cl"
],
"chemical_system": "Ag-Ce-Cl-K",
"density": 2.7418521491534147,
"density_atomic": 0.030639926440764964,
"volume": 326.37154071934964,
"volume_molar": 19.654553582699954,
"formula_full": "K2 Ce1 Ag1 Cl6",
"formula_reduced": "K2CeAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.10832594,
"energy_per_atom": -4.310832594,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:30.248000Z",
"spacegroup": 225
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{
"id": "mp-1112234",
"created_at": "2022-09-04T14:40:05.637464Z",
"structure_string": "K2 Ga1 Hg1 F6\n1.0\n0.000000 4.461576 4.461576\n4.461576 0.000000 4.461576\n4.461576 4.461576 0.000000\nK Ga Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Hg\n0.783735 0.216265 0.216265 F\n0.216265 0.216265 0.783735 F\n0.216265 0.783735 0.783735 F\n0.216265 0.783735 0.216265 F\n0.783735 0.216265 0.783735 F\n0.783735 0.783735 0.216265 F\n",
"nsites": 10,
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"elements": [
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"Ga",
"Hg",
"F"
],
"chemical_system": "F-Ga-Hg-K",
"density": 4.323803721530395,
"density_atomic": 0.056299575259923046,
"volume": 177.62123344327463,
"volume_molar": 10.696600697602193,
"formula_full": "K2 Ga1 Hg1 F6",
"formula_reduced": "K2GaHgF6",
"formula_anonymous": "ABC2D6",
"energy": -43.10697399,
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"updated_at": "2021-11-28T01:34:49.358000Z",
"spacegroup": 225
},
{
"id": "mp-1208104",
"created_at": "2022-09-04T14:42:14.219313Z",
"structure_string": "Tm8 Br16\n1.0\n6.584004 0.000000 0.000000\n0.000000 7.703629 0.000000\n0.000000 0.000000 12.784347\nTm Br\n8 16\ndirect\n0.169464 0.547576 0.903343 Tm\n0.830536 0.452424 0.096657 Tm\n0.330536 0.047576 0.096657 Tm\n0.830536 0.952424 0.403343 Tm\n0.669464 0.952424 0.903343 Tm\n0.169464 0.047576 0.596657 Tm\n0.669464 0.452424 0.596657 Tm\n0.330536 0.547576 0.403343 Tm\n0.296141 0.876519 0.793944 Br\n0.703859 0.123481 0.206056 Br\n0.203859 0.376519 0.206056 Br\n0.703859 0.623481 0.293944 Br\n0.796141 0.623481 0.793944 Br\n0.296141 0.376519 0.706056 Br\n0.796141 0.123481 0.706056 Br\n0.203859 0.876519 0.293944 Br\n0.024895 0.703242 0.542531 Br\n0.975105 0.296758 0.457469 Br\n0.475105 0.203242 0.457469 Br\n0.975105 0.796758 0.042531 Br\n0.524895 0.796758 0.542531 Br\n0.024895 0.203242 0.957469 Br\n0.524895 0.296758 0.957469 Br\n0.475105 0.703242 0.042531 Br\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.7348908156029506,
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"volume": 648.4313376314768,
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"formula_full": "Tm8 Br16",
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"formula_anonymous": "AB2",
"energy": -103.45612239,
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"spacegroup": 61
}
]
}