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{
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{
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{
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{
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{
"id": "mp-1232588",
"created_at": "2022-09-04T14:39:44.124262Z",
"structure_string": "Sr4 Mn4 Bi8\n1.0\n4.655378 -0.000232 0.004548\n2.336883 2.323071 11.313094\n0.000574 -9.235251 -0.008961\nSr Mn Bi\n4 4 8\ndirect\n0.882212 0.239598 0.560676 Sr\n0.882273 0.239458 0.060731 Sr\n0.121828 0.760596 0.439740 Sr\n0.121900 0.760448 0.939028 Sr\n0.250119 0.500259 0.627489 Mn\n0.752144 0.499085 0.371488 Mn\n0.249203 0.501388 0.128031 Mn\n0.752881 0.499014 0.872304 Mn\n0.978575 0.999996 0.749786 Bi\n0.978548 0.999996 0.249760 Bi\n0.512640 0.999997 0.000588 Bi\n0.512584 0.000120 0.500554 Bi\n0.677510 0.645256 0.659366 Bi\n0.676449 0.646417 0.159726 Bi\n0.325456 0.354247 0.339976 Bi\n0.325677 0.354124 0.840757 Bi\n",
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"volume": 486.1953837286355,
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"formula_full": "Sr4 Mn4 Bi8",
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"spacegroup": 44
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{
"id": "mp-16096",
"created_at": "2022-09-04T14:48:01.258810Z",
"structure_string": "Tl2 Te6 Mo6\n1.0\n4.869359 -8.433978 0.000000\n4.869359 8.433978 0.000000\n0.000000 0.000000 4.620138\nTl Te Mo\n2 6 6\ndirect\n0.666667 0.333333 0.250000 Tl\n0.333333 0.666667 0.750000 Tl\n0.056797 0.361281 0.250000 Te\n0.695516 0.056797 0.750000 Te\n0.361281 0.304484 0.750000 Te\n0.638719 0.695516 0.250000 Te\n0.304484 0.943203 0.250000 Te\n0.943203 0.638719 0.750000 Te\n0.169678 0.143032 0.250000 Mo\n0.026646 0.169678 0.750000 Mo\n0.143032 0.973354 0.750000 Mo\n0.856968 0.026646 0.250000 Mo\n0.973354 0.830322 0.250000 Mo\n0.830322 0.856968 0.750000 Mo\n",
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"formula_full": "Tl2 Te6 Mo6",
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{
"id": "mp-580113",
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"structure_string": "Dy2 Zn40 Ru4\n1.0\n0.000000 7.131756 7.131756\n7.131756 0.000000 7.131756\n7.131756 7.131756 0.000000\nDy Zn Ru\n2 40 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.386470 0.386470 0.113530 Zn\n0.863530 0.136470 0.863530 Zn\n0.681319 0.418531 0.950075 Zn\n0.418531 0.950075 0.950075 Zn\n0.113530 0.386470 0.386470 Zn\n0.299925 0.299925 0.568681 Zn\n0.568681 0.299925 0.299925 Zn\n0.125000 0.625000 0.625000 Zn\n0.831469 0.299925 0.299925 Zn\n0.681319 0.950075 0.418531 Zn\n0.299925 0.831469 0.568681 Zn\n0.568681 0.831469 0.299925 Zn\n0.950075 0.950075 0.418531 Zn\n0.831469 0.299925 0.568681 Zn\n0.299925 0.568681 0.299925 Zn\n0.299925 0.299925 0.831469 Zn\n0.950075 0.418531 0.681319 Zn\n0.863530 0.863530 0.136470 Zn\n0.950075 0.950075 0.681319 Zn\n0.681319 0.950075 0.950075 Zn\n0.418531 0.681319 0.950075 Zn\n0.950075 0.418531 0.950075 Zn\n0.386470 0.113530 0.386470 Zn\n0.299925 0.831469 0.299925 Zn\n0.386470 0.113530 0.113530 Zn\n0.950075 0.681319 0.950075 Zn\n0.113530 0.386470 0.113530 Zn\n0.299925 0.568681 0.831469 Zn\n0.831469 0.568681 0.299925 Zn\n0.568681 0.299925 0.831469 Zn\n0.625000 0.625000 0.125000 Zn\n0.863530 0.136470 0.136470 Zn\n0.625000 0.125000 0.625000 Zn\n0.113530 0.113530 0.386470 Zn\n0.136470 0.136470 0.863530 Zn\n0.136470 0.863530 0.136470 Zn\n0.950075 0.681319 0.418531 Zn\n0.625000 0.625000 0.625000 Zn\n0.136470 0.863530 0.863530 Zn\n0.418531 0.950075 0.681319 Zn\n0.125000 0.125000 0.625000 Ru\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n",
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{
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"structure_string": "Ag1 Sb1 Te2\n1.0\n3.758685 0.000000 0.000000\n0.000000 3.758685 0.000000\n0.000000 0.000000 7.441381\nAg Sb Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Sb\n0.500000 0.500000 0.243723 Te\n0.500000 0.500000 0.756277 Te\n",
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{
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"structure_string": "La8 Fe56 C4\n1.0\n8.792768 0.000000 0.000000\n0.000000 8.792768 0.000000\n0.000000 0.000000 12.021893\nLa Fe C\n8 56 4\ndirect\n0.760665 0.239335 0.000000 La\n0.260665 0.260665 0.500000 La\n0.739335 0.739335 0.500000 La\n0.239335 0.760665 0.000000 La\n0.641959 0.641959 0.000000 La\n0.858041 0.141959 0.500000 La\n0.141959 0.858041 0.500000 La\n0.358041 0.358041 0.000000 La\n0.098259 0.098259 0.712202 Fe\n0.901741 0.901741 0.712202 Fe\n0.098259 0.098259 0.287798 Fe\n0.598259 0.401741 0.212202 Fe\n0.401741 0.598259 0.212202 Fe\n0.401741 0.598259 0.787798 Fe\n0.598259 0.401741 0.787798 Fe\n0.901741 0.901741 0.287798 Fe\n0.000000 0.000000 0.894350 Fe\n0.500000 0.500000 0.394350 Fe\n0.500000 0.500000 0.605650 Fe\n0.000000 0.000000 0.105650 Fe\n0.359737 0.036274 0.321934 Fe\n0.640263 0.963726 0.321934 Fe\n0.036274 0.359737 0.678066 Fe\n0.536274 0.140263 0.821934 Fe\n0.463726 0.859737 0.821934 Fe\n0.140263 0.536274 0.178066 Fe\n0.859737 0.463726 0.178066 Fe\n0.963726 0.640263 0.678066 Fe\n0.640263 0.963726 0.678066 Fe\n0.359737 0.036274 0.678066 Fe\n0.963726 0.640263 0.321934 Fe\n0.463726 0.859737 0.178066 Fe\n0.536274 0.140263 0.178066 Fe\n0.859737 0.463726 0.821934 Fe\n0.140263 0.536274 0.821934 Fe\n0.036274 0.359737 0.321934 Fe\n0.682838 0.682838 0.745114 Fe\n0.317162 0.317162 0.745114 Fe\n0.682838 0.682838 0.254886 Fe\n0.182838 0.817162 0.245114 Fe\n0.817162 0.182838 0.245114 Fe\n0.817162 0.182838 0.754886 Fe\n0.182838 0.817162 0.754886 Fe\n0.317162 0.317162 0.254886 Fe\n0.065672 0.275292 0.120210 Fe\n0.934328 0.724708 0.120210 Fe\n0.275292 0.065672 0.879790 Fe\n0.775292 0.434328 0.620210 Fe\n0.224708 0.565672 0.620210 Fe\n0.434328 0.775292 0.379790 Fe\n0.565672 0.224708 0.379790 Fe\n0.724708 0.934328 0.879790 Fe\n0.934328 0.724708 0.879790 Fe\n0.065672 0.275292 0.879790 Fe\n0.724708 0.934328 0.120210 Fe\n0.224708 0.565672 0.379790 Fe\n0.775292 0.434328 0.379790 Fe\n0.565672 0.224708 0.620210 Fe\n0.434328 0.775292 0.620210 Fe\n0.275292 0.065672 0.120210 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.875335 0.875335 0.000000 C\n0.624665 0.375335 0.500000 C\n0.375335 0.624665 0.500000 C\n0.124665 0.124665 0.000000 C\n",
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{
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"structure_string": "Sr1 In3 Au1\n1.0\n-2.290859 2.290859 6.497081\n2.290859 -2.290859 6.497081\n2.290859 2.290859 -6.497081\nSr In Au\n1 3 1\ndirect\n0.998686 0.998686 0.000000 Sr\n0.231231 0.731231 0.500000 In\n0.731231 0.231231 0.500000 In\n0.385396 0.385396 0.000000 In\n0.595226 0.595226 0.000000 Au\n",
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{
"id": "mp-1227262",
"created_at": "2022-09-04T14:40:43.814394Z",
"structure_string": "Ce2 In1 Ag1\n1.0\n3.774979 0.000000 0.000000\n0.000000 3.774979 0.000000\n0.000000 0.000000 7.651767\nCe In Ag\n2 1 1\ndirect\n0.000000 0.000000 0.758993 Ce\n0.000000 0.000000 0.241007 Ce\n0.500000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ce",
"In",
"Ag"
],
"chemical_system": "Ag-Ce-In",
"density": 7.658710136529594,
"density_atomic": 0.03668336560351862,
"volume": 109.04124892009159,
"volume_molar": 16.41654374107474,
"formula_full": "Ce2 In1 Ag1",
"formula_reduced": "Ce2InAg",
"formula_anonymous": "ABC2",
"energy": -18.18051138,
"energy_per_atom": -4.545127845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.18051138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.423067,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.606000Z",
"spacegroup": 123
},
{
"id": "mp-11550",
"created_at": "2022-09-04T14:39:59.270866Z",
"structure_string": "Sc8 Pt4\n1.0\n4.520374 0.000000 0.000000\n0.000000 6.624348 0.000000\n0.000000 0.000000 8.254140\nSc Pt\n8 4\ndirect\n0.250000 0.987158 0.326137 Sc\n0.750000 0.012842 0.673863 Sc\n0.250000 0.487158 0.173863 Sc\n0.750000 0.512842 0.826137 Sc\n0.750000 0.648105 0.423115 Sc\n0.250000 0.351895 0.576885 Sc\n0.750000 0.148105 0.076885 Sc\n0.250000 0.851895 0.923115 Sc\n0.250000 0.259240 0.902653 Pt\n0.750000 0.740760 0.097347 Pt\n0.250000 0.759240 0.597347 Pt\n0.750000 0.240760 0.402653 Pt\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sc",
"Pt"
],
"chemical_system": "Pt-Sc",
"density": 7.658756232549046,
"density_atomic": 0.04855029885793322,
"volume": 247.16634670188387,
"volume_molar": 12.403921091447554,
"formula_full": "Sc8 Pt4",
"formula_reduced": "Sc2Pt",
"formula_anonymous": "AB2",
"energy": -86.66329886,
"energy_per_atom": -7.221941571666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.66329886,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0380034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.040000Z",
"spacegroup": 62
}
]
}