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{
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{
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{
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{
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{
"id": "mp-676313",
"created_at": "2022-09-04T14:42:43.413147Z",
"structure_string": "Rb4 Mo12 Br28\n1.0\n7.650150 10.422001 0.000000\n-7.650150 10.422001 0.000000\n0.000000 4.694380 9.354728\nRb Mo Br\n4 12 28\ndirect\n0.576410 0.423296 0.249776 Rb\n0.980776 0.024508 0.491623 Rb\n0.423296 0.576410 0.749776 Rb\n0.024508 0.980776 0.991623 Rb\n0.343263 0.052006 0.054669 Mo\n0.515855 0.065135 0.124088 Mo\n0.134313 0.516794 0.352121 Mo\n0.483625 0.865295 0.149115 Mo\n0.052006 0.343263 0.554669 Mo\n0.065135 0.515855 0.624088 Mo\n0.934316 0.484258 0.377191 Mo\n0.947984 0.656844 0.445660 Mo\n0.516794 0.134313 0.852121 Mo\n0.865295 0.483625 0.649115 Mo\n0.484258 0.934316 0.877191 Mo\n0.656844 0.947984 0.945660 Mo\n0.119252 0.127226 0.128700 Br\n0.377444 0.250737 0.028851 Br\n0.016917 0.656213 0.176818 Br\n0.323795 0.537926 0.139655 Br\n0.120001 0.345740 0.285832 Br\n0.312105 0.852531 0.077874 Br\n0.538736 0.152488 0.299974 Br\n0.846799 0.459646 0.202453 Br\n0.127226 0.119252 0.628700 Br\n0.146520 0.687758 0.423965 Br\n0.250737 0.377444 0.528851 Br\n0.655006 0.879679 0.213983 Br\n0.462164 0.675869 0.361709 Br\n0.342819 0.982891 0.323380 Br\n0.656213 0.016917 0.676818 Br\n0.537926 0.323795 0.639655 Br\n0.345740 0.120001 0.785832 Br\n0.748732 0.622679 0.472501 Br\n0.852531 0.312105 0.577874 Br\n0.876511 0.881217 0.361763 Br\n0.152488 0.538736 0.799974 Br\n0.459646 0.846799 0.702453 Br\n0.687758 0.146520 0.923965 Br\n0.879679 0.655006 0.713983 Br\n0.675869 0.462164 0.861709 Br\n0.982891 0.342819 0.823380 Br\n0.622679 0.748732 0.972501 Br\n0.881217 0.876511 0.861763 Br\n",
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{
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{
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"Tb",
"Ag",
"Cl"
],
"chemical_system": "Ag-Cl-K-Tb",
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"density_atomic": 0.03232709696112669,
"volume": 309.33801485561764,
"volume_molar": 18.628770678795007,
"formula_full": "K2 Tb1 Ag1 Cl6",
"formula_reduced": "K2TbAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.1884184,
"energy_per_atom": -4.2188418400000005,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -38.5044184,
"band_gap": 3.6214,
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"updated_at": "2021-11-28T01:36:04.701000Z",
"spacegroup": 225
},
{
"id": "mp-554675",
"created_at": "2022-09-04T14:42:43.433600Z",
"structure_string": "Sr1 Ta2 Bi2 O9\n1.0\n-1.968316 1.968316 12.585090\n1.968316 -1.968316 12.585090\n1.968316 1.968316 -12.585090\nSr Ta Bi O\n1 2 2 9\ndirect\n0.000000 0.000000 0.000000 Sr\n0.585039 0.585039 0.000000 Ta\n0.414961 0.414961 0.000000 Ta\n0.200510 0.200510 0.000000 Bi\n0.799490 0.799490 0.000000 Bi\n0.576362 0.076362 0.500000 O\n0.750000 0.250000 0.500000 O\n0.923638 0.423638 0.500000 O\n0.500000 0.500000 0.000000 O\n0.423638 0.923638 0.500000 O\n0.339343 0.339343 0.000000 O\n0.076362 0.576362 0.500000 O\n0.250000 0.750000 0.500000 O\n0.660657 0.660657 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Sr-Ta",
"density": 8.6118536180181,
"density_atomic": 0.07178307742773372,
"volume": 195.03203960702632,
"volume_molar": 8.389359965881484,
"formula_full": "Sr1 Ta2 Bi2 O9",
"formula_reduced": "SrTa2Bi2O9",
"formula_anonymous": "AB2C2D9",
"energy": -117.12631263000002,
"energy_per_atom": -8.366165187857144,
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"energy_uncorrected": -110.94331263,
"band_gap": 2.012,
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"total_magnetization": 0.0046263,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.137000Z",
"spacegroup": 139
}
]
}