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{
"id": "mp-631257",
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"structure_string": "As1 Se1 Br1\n1.0\n0.000000 3.414153 3.414153\n3.414153 0.000000 3.414153\n3.414153 3.414153 0.000000\nAs Se Br\n1 1 1\ndirect\n0.000000 0.000000 0.000000 As\n0.250000 0.250000 0.250000 Se\n0.500000 0.500000 0.500000 Br\n",
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{
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"spacegroup": 19
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{
"id": "mp-632810",
"created_at": "2022-09-04T14:39:25.783809Z",
"structure_string": "Pr3 Ga10 Ni1\n1.0\n4.268016 0.000000 0.000000\n0.000000 4.319596 0.000000\n0.000000 0.000000 15.399241\nPr Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.000000 0.000000 0.247070 Pr\n0.000000 0.000000 0.752930 Pr\n0.500000 0.500000 0.182911 Ga\n0.500000 0.500000 0.817089 Ga\n0.500000 0.500000 0.342022 Ga\n0.500000 0.500000 0.657978 Ga\n0.500000 0.000000 0.419132 Ga\n0.500000 0.000000 0.580868 Ga\n0.500000 0.000000 0.084829 Ga\n0.500000 0.000000 0.915171 Ga\n0.000000 0.500000 0.083696 Ga\n0.000000 0.500000 0.916304 Ga\n0.000000 0.000000 0.000000 Ni\n",
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"formula_full": "Pr3 Ga10 Ni1",
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{
"id": "mp-1174502",
"created_at": "2022-09-04T14:39:32.035381Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.456591 7.650381 0.000000\n-1.456591 7.650381 0.000000\n0.000000 3.446553 9.628471\nLi Mn Co O\n7 2 3 12\ndirect\n0.838374 0.838374 0.420981 Li\n0.834555 0.834555 0.914539 Li\n0.495888 0.495888 0.262471 Li\n0.504112 0.504112 0.737529 Li\n0.161626 0.161626 0.579019 Li\n0.165445 0.165445 0.085461 Li\n0.000000 0.000000 0.500000 Li\n0.339295 0.339295 0.658201 Mn\n0.660705 0.660705 0.341799 Mn\n0.332997 0.332997 0.167266 Co\n0.000000 0.000000 0.000000 Co\n0.667003 0.667003 0.832734 Co\n0.759196 0.759196 0.632999 O\n0.751722 0.751722 0.137659 O\n0.408542 0.408542 0.474481 O\n0.420602 0.420602 0.965505 O\n0.088669 0.088669 0.796231 O\n0.092325 0.092325 0.294518 O\n0.911331 0.911331 0.203769 O\n0.907675 0.907675 0.705482 O\n0.579398 0.579398 0.034495 O\n0.591458 0.591458 0.525519 O\n0.240804 0.240804 0.367001 O\n0.248278 0.248278 0.862341 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
"id": "mp-20261",
"created_at": "2022-09-04T14:39:31.559818Z",
"structure_string": "Mn1 Ga2 Se4\n1.0\n-2.858100 2.858100 5.485727\n2.858100 -2.858100 5.485727\n2.858100 2.858100 -5.485727\nMn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ga\n0.250000 0.750000 0.500000 Ga\n0.400393 0.886889 0.019392 Se\n0.113111 0.132504 0.513504 Se\n0.618999 0.599607 0.486496 Se\n0.867496 0.381001 0.980608 Se\n",
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"spacegroup": 82
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{
"id": "mp-1104138",
"created_at": "2022-09-04T14:39:10.143809Z",
"structure_string": "Dy1 Mo6 Se8\n1.0\n4.824526 -4.765608 0.000000\n4.824526 4.765608 0.000000\n0.117115 0.000000 6.780365\nDy Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Dy\n0.766153 0.576956 0.441236 Mo\n0.441236 0.766153 0.576956 Mo\n0.576956 0.441236 0.766153 Mo\n0.233847 0.423044 0.558764 Mo\n0.558764 0.233847 0.423044 Mo\n0.423044 0.558764 0.233847 Mo\n0.763347 0.763347 0.763347 Se\n0.236653 0.236653 0.236653 Se\n0.244223 0.630035 0.877534 Se\n0.877534 0.244223 0.630035 Se\n0.630035 0.877534 0.244223 Se\n0.755777 0.369965 0.122466 Se\n0.122466 0.755777 0.369965 Se\n0.369965 0.122466 0.755777 Se\n",
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"formula_full": "Dy1 Mo6 Se8",
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{
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{
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"id": "mp-1035743",
"created_at": "2022-09-04T14:39:20.991159Z",
"structure_string": "Mg14 Fe1 Co1 O16\n1.0\n8.552620 0.000000 0.000000\n0.000000 8.520552 0.000000\n0.000000 0.000000 4.273251\nMg Fe Co O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.255828 0.500000 Mg\n0.000000 0.744172 0.500000 Mg\n0.500000 0.251472 0.500000 Mg\n0.500000 0.748528 0.500000 Mg\n0.251934 0.000000 0.500000 Mg\n0.247763 0.500000 0.500000 Mg\n0.748066 0.000000 0.500000 Mg\n0.752237 0.500000 0.500000 Mg\n0.249778 0.253539 0.000000 Mg\n0.249778 0.746461 0.000000 Mg\n0.750222 0.253539 0.000000 Mg\n0.750222 0.746461 -0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Co\n0.249778 0.000000 0.000000 O\n0.258345 0.500000 0.000000 O\n0.750222 0.000000 0.000000 O\n0.741655 0.500000 0.000000 O\n0.248926 0.248959 0.500000 O\n0.248926 0.751041 0.500000 O\n0.751074 0.248959 0.500000 O\n0.751074 0.751041 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240065 -0.000000 O\n0.000000 0.759935 0.000000 O\n0.500000 0.247746 0.000000 O\n0.500000 0.752254 -0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Mg-O",
"density": 3.7915515205413937,
"density_atomic": 0.10276013538031022,
"volume": 311.4048057796885,
"volume_molar": 5.860386167955456,
"formula_full": "Mg14 Fe1 Co1 O16",
"formula_reduced": "Mg14FeCoO16",
"formula_anonymous": "ABC14D16",
"energy": -206.50774821,
"energy_per_atom": -6.4533671315625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.62174821,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.360000Z",
"spacegroup": 47
}
]
}