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{
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"results": [
{
"id": "mp-8234",
"created_at": "2022-09-04T14:39:15.182652Z",
"structure_string": "Ba2 Te6\n1.0\n8.087979 0.000000 0.000000\n0.000000 8.087979 0.000000\n0.000000 0.000000 4.414176\nBa Te\n2 6\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.802550 0.697450 0.503109 Te\n0.302550 0.802550 0.496891 Te\n0.000000 0.500000 0.107531 Te\n0.500000 0.000000 0.892469 Te\n0.197450 0.302550 0.503109 Te\n0.697450 0.197450 0.496891 Te\n",
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"spacegroup": 113
},
{
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"created_at": "2022-09-04T14:46:14.947156Z",
"structure_string": "Cd5 I10\n1.0\n36.362431 -2.180283 0.000000\n36.362431 2.180283 0.000000\n36.231702 0.000000 3.774098\nCd I\n5 10\ndirect\n0.683339 0.683339 0.683339 Cd\n0.883354 0.883354 0.883354 Cd\n0.283315 0.283315 0.283315 Cd\n0.149986 0.149986 0.149986 Cd\n0.750001 0.750001 0.750001 Cd\n0.365761 0.365761 0.365761 I\n0.432424 0.432424 0.432424 I\n0.800901 0.800901 0.800901 I\n0.200920 0.200920 0.200920 I\n0.632421 0.632421 0.632421 I\n0.565774 0.565774 0.565774 I\n0.000909 0.000909 0.000909 I\n0.499087 0.499087 0.499087 I\n0.934230 0.934230 0.934230 I\n0.067577 0.067577 0.067577 I\n",
"nsites": 15,
"nelements": 2,
"elements": [
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"I"
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"density": 5.081034473714386,
"density_atomic": 0.02506584279738685,
"volume": 598.4239237933692,
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"formula_full": "Cd5 I10",
"formula_reduced": "CdI2",
"formula_anonymous": "AB2",
"energy": -32.30868049,
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"updated_at": "2021-11-28T01:37:29.564000Z",
"spacegroup": 160
},
{
"id": "mp-755189",
"created_at": "2022-09-04T14:41:34.305530Z",
"structure_string": "Fe2 O2\n1.0\n1.524430 2.682362 0.000000\n-1.524430 2.682362 0.000000\n0.000000 0.234311 5.269449\nFe O\n2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.335467 0.335467 0.255701 O\n0.664533 0.664533 0.744299 O\n",
"nsites": 4,
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"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.536712070777314,
"density_atomic": 0.09281964759768235,
"volume": 43.09432435401616,
"volume_molar": 6.488002180424536,
"formula_full": "Fe2 O2",
"formula_reduced": "FeO",
"formula_anonymous": "AB",
"energy": -32.30809505,
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"energy_uncorrected": -26.42209505,
"band_gap": 1.0884,
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"total_magnetization": 8.0000302,
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"updated_at": "2021-11-28T01:35:23.981000Z",
"spacegroup": 194
},
{
"id": "mp-1207032",
"created_at": "2022-09-04T14:43:11.379817Z",
"structure_string": "Y1 P2 Pd2\n1.0\n-2.051619 2.051619 4.967561\n2.051619 -2.051619 4.967561\n2.051619 2.051619 -4.967561\nY P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.388980 0.388980 0.000000 P\n0.611020 0.611020 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
"nsites": 5,
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"elements": [
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"P",
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],
"chemical_system": "P-Pd-Y",
"density": 7.220842318171406,
"density_atomic": 0.05978240458791033,
"volume": 83.63664918575623,
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"formula_full": "Y1 P2 Pd2",
"formula_reduced": "Y(PPd)2",
"formula_anonymous": "AB2C2",
"energy": -32.30806464,
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"band_gap": 0.0,
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"total_magnetization": 0.0013874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.924000Z",
"spacegroup": 139
},
{
"id": "mp-1212502",
"created_at": "2022-09-04T14:39:17.795237Z",
"structure_string": "Hf2 Si1 S2\n1.0\n2.932697 0.000000 0.000000\n0.000000 2.932697 0.000000\n0.000000 0.000000 13.888650\nHf Si S\n2 1 2\ndirect\n0.500000 0.500000 0.199193 Hf\n0.500000 0.500000 0.800807 Hf\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.630059 S\n0.500000 0.500000 0.369941 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Si",
"S"
],
"chemical_system": "Hf-S-Si",
"density": 6.244390737841107,
"density_atomic": 0.04185772118900874,
"volume": 119.45227446622037,
"volume_molar": 14.387168218754661,
"formula_full": "Hf2 Si1 S2",
"formula_reduced": "Hf2SiS2",
"formula_anonymous": "AB2C2",
"energy": -32.30787095,
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"energy_uncorrected": -31.37287095,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.089000Z",
"spacegroup": 123
},
{
"id": "mp-1187168",
"created_at": "2022-09-04T14:42:26.993236Z",
"structure_string": "Sr1 Eu3\n1.0\n5.747866 0.000000 0.000000\n0.000000 5.747866 0.000000\n0.000000 0.000000 5.747866\nSr Eu\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n",
"nsites": 4,
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"elements": [
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"Eu"
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"chemical_system": "Eu-Sr",
"density": 4.7526773293304,
"density_atomic": 0.021063963168415384,
"volume": 189.89778742102288,
"volume_molar": 28.58978014654893,
"formula_full": "Sr1 Eu3",
"formula_reduced": "SrEu3",
"formula_anonymous": "AB3",
"energy": -32.30646022,
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"energy_uncorrected": -32.30646022,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.786825,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.774000Z",
"spacegroup": 221
},
{
"id": "mp-1224448",
"created_at": "2022-09-04T14:43:52.324821Z",
"structure_string": "Ge1 Te4 Pb3\n1.0\n4.563763 0.000000 0.000000\n0.000000 4.563763 0.000000\n0.000000 0.000000 12.916624\nGe Te Pb\n1 4 3\ndirect\n0.000000 0.000000 0.000000 Ge\n0.000000 0.000000 0.237340 Te\n0.500000 0.500000 0.000000 Te\n0.000000 0.000000 0.762660 Te\n0.500000 0.500000 0.500000 Te\n0.500000 0.500000 0.753046 Pb\n0.000000 0.000000 0.500000 Pb\n0.500000 0.500000 0.246954 Pb\n",
"nsites": 8,
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"elements": [
"Ge",
"Te",
"Pb"
],
"chemical_system": "Ge-Pb-Te",
"density": 7.435517388580034,
"density_atomic": 0.029736839124007715,
"volume": 269.0265756437202,
"volume_molar": 20.251448833840882,
"formula_full": "Ge1 Te4 Pb3",
"formula_reduced": "GeTe4Pb3",
"formula_anonymous": "AB3C4",
"energy": -32.30506769,
"energy_per_atom": -4.03813346125,
"energy_above_hull": null,
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"energy_uncorrected": -30.61706769,
"band_gap": 0.6227,
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"updated_at": "2021-11-28T01:36:24.532000Z",
"spacegroup": 123
},
{
"id": "mp-1069956",
"created_at": "2022-09-04T14:48:12.709191Z",
"structure_string": "Ca1 Si2 Rh2\n1.0\n-2.055931 2.055931 5.015933\n2.055931 -2.055931 5.015933\n2.055931 2.055931 -5.015933\nCa Si Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.626310 0.626310 0.000000 Si\n0.373690 0.373690 0.000000 Si\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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"Si",
"Rh"
],
"chemical_system": "Ca-Rh-Si",
"density": 5.914438596931461,
"density_atomic": 0.05895779275542415,
"volume": 84.80643128452256,
"volume_molar": 10.21432533097325,
"formula_full": "Ca1 Si2 Rh2",
"formula_reduced": "Ca(SiRh)2",
"formula_anonymous": "AB2C2",
"energy": -32.30496879,
"energy_per_atom": -6.460993757999999,
"energy_above_hull": null,
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"energy_uncorrected": -32.44696879,
"band_gap": 0.0,
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"total_magnetization": 3.03e-05,
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"updated_at": "2021-11-28T01:38:34.027000Z",
"spacegroup": 139
},
{
"id": "mp-1245855",
"created_at": "2022-09-04T14:48:00.363522Z",
"structure_string": "Sr2 Ru1 N2\n1.0\n3.925183 0.000000 0.000000\n0.000000 3.943531 0.000000\n-1.962592 -1.971765 6.350307\nSr Ru N\n2 1 2\ndirect\n0.142248 0.142248 0.784496 Sr\n0.857752 0.857752 0.215504 Sr\n0.500000 0.500000 0.500000 Ru\n0.644501 0.644501 0.789000 N\n0.355499 0.355499 0.211000 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 5.1409639094482555,
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"volume": 98.2969154192668,
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"formula_full": "Sr2 Ru1 N2",
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"formula_anonymous": "AB2C2",
"energy": -32.30459367,
"energy_per_atom": -6.460918734000001,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:28.374000Z",
"spacegroup": 139
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{
"id": "mp-3078",
"created_at": "2022-09-04T14:39:09.559216Z",
"structure_string": "Cd2 Si2 As4\n1.0\n-2.991571 2.991571 5.551493\n2.991571 -2.991571 5.551493\n2.991571 2.991571 -5.551493\nCd Si As\n2 2 4\ndirect\n0.750000 0.250000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.585115 0.125000 0.960115 As\n0.875000 0.835115 0.460115 As\n0.375000 0.414885 0.539885 As\n0.164885 0.625000 0.039885 As\n",
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"volume": 198.73228086288108,
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"formula_full": "Cd2 Si2 As4",
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"updated_at": "2021-11-28T01:34:26.728000Z",
"spacegroup": 122
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{
"id": "mp-1096807",
"created_at": "2022-09-04T14:39:08.699390Z",
"structure_string": "Al1 O3 F3\n1.0\n3.166693 -3.655789 0.000000\n3.166693 3.655789 0.000000\n-1.053734 0.000000 4.720422\nAl O F\n1 3 3\ndirect\n0.023381 0.023381 0.023381 Al\n0.139490 0.746976 0.746976 O\n0.746976 0.746976 0.139490 O\n0.746976 0.139490 0.746976 O\n0.250955 0.250955 0.873068 F\n0.250955 0.873068 0.250955 F\n0.873068 0.250955 0.250955 F\n",
"nsites": 7,
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"elements": [
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],
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"density": 2.0051307278716997,
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"volume": 109.29439874038667,
"volume_molar": 9.402660764202503,
"formula_full": "Al1 O3 F3",
"formula_reduced": "Al(OF)3",
"formula_anonymous": "AB3C3",
"energy": -32.30289132,
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"spacegroup": 160
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{
"id": "mp-1016618",
"created_at": "2022-09-04T14:48:16.099188Z",
"structure_string": "Ba2 Mg12 Sb2\n1.0\n5.394820 0.000000 0.000000\n0.000000 6.680354 0.000000\n0.000000 0.000000 12.307267\nBa Mg Sb\n2 12 2\ndirect\n0.500000 0.000000 0.172793 Ba\n0.500000 0.500000 0.672793 Ba\n0.500000 0.247687 0.421200 Mg\n0.500000 0.752313 0.421200 Mg\n0.000000 0.734817 0.073447 Mg\n0.000000 0.265183 0.073447 Mg\n0.000000 0.000000 0.350110 Mg\n0.000000 0.500000 0.334301 Mg\n0.500000 0.747687 0.921200 Mg\n0.500000 0.252313 0.921200 Mg\n0.000000 0.234817 0.573447 Mg\n0.000000 0.765183 0.573447 Mg\n0.000000 0.500000 0.850110 Mg\n0.000000 0.000000 0.834301 Mg\n0.500000 0.500000 0.153500 Sb\n0.500000 0.000000 0.653500 Sb\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ba-Mg-Sb",
"density": 3.0318453542701524,
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"volume": 443.5453782518748,
"volume_molar": 16.694329383001453,
"formula_full": "Ba2 Mg12 Sb2",
"formula_reduced": "BaMg6Sb",
"formula_anonymous": "ABC6",
"energy": -32.30227958,
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"updated_at": "2021-11-28T01:38:50.351000Z",
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}
]
}