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{
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{
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{
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{
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"structure_string": "La6 Hf2 Sb10\n1.0\n4.823872 -8.355192 0.000000\n4.823872 8.355192 0.000000\n0.000000 0.000000 6.400833\nLa Hf Sb\n6 2 10\ndirect\n0.617971 0.000000 0.250000 La\n0.617971 0.617971 0.750000 La\n0.382029 0.000000 0.750000 La\n0.382029 0.382029 0.250000 La\n0.000000 0.617971 0.250000 La\n0.000000 0.382029 0.750000 La\n0.000000 0.000000 0.000000 Hf\n0.000000 0.000000 0.500000 Hf\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 Sb\n0.666667 0.333333 0.500000 Sb\n0.333333 0.666667 0.000000 Sb\n0.742288 0.000000 0.750000 Sb\n0.742288 0.742288 0.250000 Sb\n0.000000 0.257712 0.250000 Sb\n0.000000 0.742288 0.750000 Sb\n0.257712 0.000000 0.250000 Sb\n0.257712 0.257712 0.750000 Sb\n",
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{
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"created_at": "2022-09-04T14:47:26.070991Z",
"structure_string": "Li6 Ta10 Cu4 O30\n1.0\n23.478732 -2.612448 0.000000\n23.478732 2.612448 0.000000\n23.188048 0.000000 4.515546\nLi Ta Cu O\n6 10 4 30\ndirect\n0.857294 0.857294 0.857294 Li\n0.658238 0.658238 0.658238 Li\n0.156845 0.156845 0.156845 Li\n0.058360 0.058360 0.058360 Li\n0.457879 0.457879 0.457879 Li\n0.258163 0.258163 0.258163 Li\n0.000976 0.000976 0.000976 Ta\n0.600804 0.600804 0.600804 Ta\n0.901627 0.901627 0.901627 Ta\n0.702022 0.702022 0.702022 Ta\n0.501022 0.501022 0.501022 Ta\n0.801277 0.801277 0.801277 Ta\n0.301847 0.301847 0.301847 Ta\n0.102218 0.102218 0.102218 Ta\n0.200680 0.200680 0.200680 Ta\n0.401169 0.401169 0.401169 Ta\n0.752275 0.752275 0.752275 Cu\n0.551786 0.551786 0.551786 Cu\n0.952068 0.952068 0.952068 Cu\n0.352138 0.352138 0.352138 Cu\n0.462534 0.225745 0.857612 O\n0.625304 0.251408 0.871513 O\n0.131343 0.358367 0.757898 O\n0.331038 0.557708 0.957972 O\n0.157655 0.558465 0.929865 O\n0.957972 0.358165 0.731035 O\n0.358165 0.731035 0.957972 O\n0.156948 0.528876 0.761322 O\n0.251408 0.871513 0.625304 O\n0.051559 0.672087 0.425510 O\n0.451097 0.071501 0.827235 O\n0.071501 0.827235 0.451097 O\n0.271861 0.025256 0.651660 O\n0.225745 0.857612 0.462534 O\n0.425510 0.051559 0.672087 O\n0.731035 0.957972 0.358165 O\n0.929865 0.157655 0.558465 O\n0.557708 0.957972 0.331038 O\n0.761322 0.156948 0.528876 O\n0.957972 0.331038 0.557708 O\n0.757898 0.131343 0.358367 O\n0.558465 0.929865 0.157655 O\n0.651660 0.271861 0.025256 O\n0.857612 0.462534 0.225745 O\n0.672087 0.425510 0.051559 O\n0.871513 0.625304 0.251408 O\n0.025256 0.651660 0.271861 O\n0.827235 0.451097 0.071501 O\n0.528876 0.761322 0.156948 O\n0.358367 0.757898 0.131343 O\n",
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{
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"structure_string": "Ti3 Bi4 O12\n1.0\n2.704791 2.760429 0.000000\n-2.704791 2.760429 0.000000\n0.000000 2.392897 16.809409\nTi Bi O\n3 4 12\ndirect\n0.364722 0.364722 0.257035 Ti\n0.635278 0.635278 0.742965 Ti\n0.500000 0.500000 0.000000 Ti\n0.860444 0.860444 0.132461 Bi\n0.222244 0.222244 0.576506 Bi\n0.777756 0.777756 0.423494 Bi\n0.139556 0.139556 0.867539 Bi\n0.465008 0.465008 0.118477 O\n0.534992 0.534992 0.881523 O\n0.589141 0.106691 0.767379 O\n0.249733 0.750267 0.500000 O\n0.410859 0.893309 0.232621 O\n0.750267 0.249733 0.500000 O\n0.106691 0.589141 0.767379 O\n0.000000 0.500000 0.000000 O\n0.677075 0.677075 0.636732 O\n0.322925 0.322925 0.363268 O\n0.893309 0.410859 0.232621 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Ti3 Bi4 O12",
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{
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{
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{
"id": "mp-1226327",
"created_at": "2022-09-04T14:44:01.230050Z",
"structure_string": "Cr3 B4 Mo3\n1.0\n4.162058 -4.170340 0.000000\n4.162058 4.170340 0.000000\n0.000000 0.000000 3.005904\nCr B Mo\n3 4 3\ndirect\n0.326198 0.326198 0.500000 Cr\n0.168651 0.832788 0.500000 Cr\n0.832788 0.168651 0.500000 Cr\n0.112006 0.112006 0.000000 B\n0.893829 0.893829 0.000000 B\n0.610555 0.380342 0.000000 B\n0.380342 0.610555 0.000000 B\n0.495798 0.005861 0.000000 Mo\n0.005861 0.495798 0.000000 Mo\n0.673974 0.673974 0.500000 Mo\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cr",
"B",
"Mo"
],
"chemical_system": "B-Cr-Mo",
"density": 7.750683492731862,
"density_atomic": 0.0958330491316227,
"volume": 104.3481355400204,
"volume_molar": 6.283991602655614,
"formula_full": "Cr3 B4 Mo3",
"formula_reduced": "Cr3B4Mo3",
"formula_anonymous": "A3B3C4",
"energy": -91.16186289,
"energy_per_atom": -9.116186289,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.16186289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.01213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:24.962000Z",
"spacegroup": 38
}
]
}