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{
"id": "mp-1104197",
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{
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{
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"structure_string": "Nd6 Pd8\n1.0\n4.427745 -6.882009 0.000000\n4.427745 6.882009 0.000000\n-6.268905 0.000000 5.260019\nNd Pd\n6 8\ndirect\n0.973008 0.595883 0.721024 Nd\n0.721024 0.973008 0.595883 Nd\n0.595883 0.721024 0.973008 Nd\n0.026992 0.404117 0.278976 Nd\n0.278976 0.026992 0.404117 Nd\n0.404117 0.278976 0.026992 Nd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.941086 0.777430 0.447490 Pd\n0.447490 0.941086 0.777430 Pd\n0.777430 0.447490 0.941086 Pd\n0.058914 0.222570 0.552510 Pd\n0.552510 0.058914 0.222570 Pd\n0.222570 0.552510 0.058914 Pd\n",
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{
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"structure_string": "Tb1 Co6 Ge6\n1.0\n5.098909 0.000000 0.000000\n-2.549455 4.415785 0.000000\n0.000000 0.000000 7.878338\nTb Co Ge\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.749086 Co\n0.500000 0.000000 0.749086 Co\n0.000000 0.500000 0.749086 Co\n0.500000 0.500000 0.250914 Co\n0.500000 0.000000 0.250914 Co\n0.000000 0.500000 0.250914 Co\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.666667 0.333333 0.500000 Ge\n0.333333 0.666667 0.500000 Ge\n0.000000 0.000000 0.655112 Ge\n0.000000 0.000000 0.344888 Ge\n",
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"formula_full": "Tb1 Co6 Ge6",
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{
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"structure_string": "Zn1 Ge1 O6 F6\n1.0\n3.885603 -4.199337 0.000000\n3.885603 4.199337 0.000000\n-0.652798 0.000000 5.683854\nZn Ge O F\n1 1 6 6\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Ge\n0.409656 0.545424 0.145309 O\n0.545424 0.145309 0.409656 O\n0.145309 0.409656 0.545424 O\n0.590344 0.454576 0.854691 O\n0.454576 0.854691 0.590344 O\n0.854691 0.590344 0.454576 O\n0.221040 0.911296 0.217237 F\n0.911296 0.217237 0.221040 F\n0.217237 0.221040 0.911296 F\n0.778960 0.088704 0.782763 F\n0.088704 0.782763 0.778960 F\n0.782763 0.778960 0.088704 F\n",
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"formula_full": "Zn1 Ge1 O6 F6",
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{
"id": "mp-1104202",
"created_at": "2022-09-04T14:41:56.454841Z",
"structure_string": "Yb1 Al8 Fe4\n1.0\n0.000000 0.000000 5.030717\n-4.335944 4.335944 2.515359\n-4.335944 -4.335944 2.515359\nYb Al Fe\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.000000 0.338116 0.661884 Al\n0.000000 0.661884 0.338116 Al\n0.661884 0.338116 0.338116 Al\n0.338116 0.661884 0.661884 Al\n0.500000 0.775206 0.224794 Al\n0.500000 0.224794 0.775206 Al\n0.724794 0.775206 0.775206 Al\n0.275206 0.224794 0.224794 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n",
"nsites": 13,
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"elements": [
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],
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"density": 5.374851920958235,
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"volume": 189.15908812210034,
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"formula_full": "Yb1 Al8 Fe4",
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{
"id": "mp-1104205",
"created_at": "2022-09-04T14:48:09.949045Z",
"structure_string": "Ba1 Er1 Fe4 O7\n1.0\n-3.166648 3.166648 4.646953\n3.166648 -3.166648 4.646953\n3.166648 3.166648 -4.646953\nBa Er Fe O\n1 1 4 7\ndirect\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Er\n0.139004 0.349978 0.729934 Fe\n0.620044 0.409069 0.270066 Fe\n0.650022 0.379956 0.789026 Fe\n0.590931 0.860996 0.210974 Fe\n0.824933 0.319979 0.099047 O\n0.220932 0.725886 0.900953 O\n0.680021 0.779068 0.504954 O\n0.274114 0.175067 0.495046 O\n0.756017 0.756017 0.000000 O\n0.243983 0.243983 0.000000 O\n0.750000 0.250000 0.500000 O\n",
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"density": 5.701318410328184,
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"volume": 186.39225062514703,
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"formula_full": "Ba1 Er1 Fe4 O7",
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"spacegroup": 82
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{
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"created_at": "2022-09-04T14:40:58.849456Z",
"structure_string": "Ho6 Pd8\n1.0\n4.259074 -6.595058 0.000000\n4.259074 6.595058 0.000000\n-5.953192 0.000000 5.118008\nHo Pd\n6 8\ndirect\n0.974661 0.596010 0.722289 Ho\n0.722289 0.974661 0.596010 Ho\n0.596010 0.722289 0.974661 Ho\n0.025339 0.403990 0.277711 Ho\n0.277711 0.025339 0.403990 Ho\n0.403990 0.277711 0.025339 Ho\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.937465 0.773103 0.448342 Pd\n0.448342 0.937465 0.773103 Pd\n0.773103 0.448342 0.937465 Pd\n0.062535 0.226897 0.551658 Pd\n0.551658 0.062535 0.226897 Pd\n0.226897 0.551658 0.062535 Pd\n",
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{
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{
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"structure_string": "Ho3 Ga9 Pd2\n1.0\n-2.150771 4.740663 6.305409\n2.150771 -4.740663 6.305409\n2.150771 4.740663 -6.305409\nHo Ga Pd\n3 9 2\ndirect\n0.500000 0.500000 0.000000 Ho\n0.200167 0.200167 0.000000 Ho\n0.799833 0.799833 0.000000 Ho\n0.645021 0.362885 0.282136 Ga\n0.354979 0.637115 0.717864 Ga\n0.080749 0.362885 0.717864 Ga\n0.919251 0.637115 0.282136 Ga\n0.521796 0.155110 0.366686 Ga\n0.478204 0.844890 0.633314 Ga\n0.788424 0.155110 0.633314 Ga\n0.211576 0.844890 0.366686 Ga\n0.000000 0.500000 0.500000 Ga\n0.182120 0.000000 0.182120 Pd\n0.817880 0.000000 0.817880 Pd\n",
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{
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"structure_string": "Ba2 Pd2 O10\n1.0\n5.253222 0.000000 0.000000\n0.000000 6.133832 0.000000\n-0.346087 0.000000 7.137927\nBa Pd O\n2 2 10\ndirect\n0.500000 0.485438 0.000000 Ba\n0.000000 0.556010 0.500000 Ba\n0.753461 0.022602 0.249527 Pd\n0.246539 0.022602 0.750473 Pd\n0.101200 0.294364 0.797881 O\n0.898800 0.294364 0.202119 O\n0.392890 0.750072 0.703734 O\n0.607110 0.750072 0.296266 O\n0.437072 0.191092 0.337761 O\n0.562928 0.191092 0.662239 O\n0.068287 0.852227 0.160854 O\n0.931713 0.852227 0.839146 O\n0.000000 0.719483 0.000000 O\n0.500000 0.323555 0.500000 O\n",
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{
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"structure_string": "La4 Te10\n1.0\n2.241199 -22.696759 0.000000\n2.241199 22.696759 0.000000\n0.000000 0.000000 4.478447\nLa Te\n4 10\ndirect\n0.901982 0.098018 0.250000 La\n0.098018 0.901982 0.750000 La\n0.692869 0.307131 0.250000 La\n0.307131 0.692869 0.750000 La\n0.041376 0.958624 0.250000 Te\n0.958624 0.041376 0.750000 Te\n0.458114 0.541886 0.250000 Te\n0.541886 0.458114 0.750000 Te\n0.249960 0.750040 0.250000 Te\n0.750040 0.249960 0.750000 Te\n0.826472 0.173528 0.250000 Te\n0.173528 0.826472 0.750000 Te\n0.619257 0.380743 0.250000 Te\n0.380743 0.619257 0.750000 Te\n",
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"chemical_system": "La-Te",
"density": 6.675491072757519,
"density_atomic": 0.030727436852100925,
"volume": 455.61886815960634,
"volume_molar": 19.59857826406451,
"formula_full": "La4 Te10",
"formula_reduced": "La2Te5",
"formula_anonymous": "A2B5",
"energy": -72.04118986,
"energy_per_atom": -5.145799275714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.82118986,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.371000Z",
"spacegroup": 63
}
]
}