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{
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{
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"structure_string": "Li1 Al4 Zn2 O8\n1.0\n6.217954 -0.301755 0.372478\n2.847650 4.932274 0.000000\n3.325995 1.367918 5.095029\nLi Al Zn O\n1 4 2 8\ndirect\n0.662769 0.087231 0.662769 Li\n0.120208 0.129792 0.120208 Al\n0.448505 0.556084 0.448505 Al\n0.448505 0.046905 0.448505 Al\n0.905251 0.844749 0.905251 Al\n0.960839 0.521323 0.496514 Zn\n0.496514 0.521323 0.960839 Zn\n0.251966 0.241654 0.251966 O\n0.296867 0.236613 0.729907 O\n0.251966 0.754415 0.251966 O\n0.729907 0.236613 0.296867 O\n0.278460 0.757059 0.707421 O\n0.788119 0.206948 0.788119 O\n0.707421 0.757059 0.278460 O\n0.788119 0.716813 0.788119 O\n",
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{
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{
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"structure_string": "Re4 H8 O18\n1.0\n8.902311 0.000000 0.000000\n0.000000 4.996173 0.000000\n0.000000 1.274858 8.198325\nRe H O\n4 8 18\ndirect\n0.745014 0.111296 0.880354 Re\n0.245014 0.888704 0.119646 Re\n0.750829 0.550016 0.450007 Re\n0.250829 0.449984 0.549993 Re\n0.752503 0.656418 0.056541 H\n0.252503 0.343582 0.943459 H\n0.471053 0.539139 0.026442 H\n0.971053 0.460861 0.973558 H\n0.517734 0.018537 0.712731 H\n0.017734 0.981463 0.287269 H\n0.479214 0.984761 0.291896 H\n0.979214 0.015239 0.708104 H\n0.751150 0.366271 0.652810 O\n0.251150 0.633729 0.347190 O\n0.749804 0.330421 0.307394 O\n0.249804 0.669579 0.692606 O\n0.742562 0.848985 0.067234 O\n0.242562 0.151015 0.932766 O\n0.610658 0.334131 0.939642 O\n0.110658 0.665869 0.060358 O\n0.399274 0.681455 0.047156 O\n0.899274 0.318545 0.952844 O\n0.591165 0.752155 0.418378 O\n0.091165 0.247845 0.581622 O\n0.409775 0.245208 0.584043 O\n0.909775 0.754792 0.415957 O\n0.603584 0.922561 0.774261 O\n0.103584 0.077439 0.225739 O\n0.398062 0.073791 0.221162 O\n0.898062 0.926209 0.778838 O\n",
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"id": "mp-1214547",
"created_at": "2022-09-04T14:45:10.959864Z",
"structure_string": "Ba4 Mn4 V4 F28\n1.0\n2.661863 7.003945 0.000000\n-2.661863 7.003945 0.000000\n0.000000 0.003953 15.209005\nBa Mn V F\n4 4 4 28\ndirect\n0.351241 0.261203 0.376542 Ba\n0.648760 0.738797 0.623458 Ba\n0.738797 0.648760 0.123458 Ba\n0.261203 0.351241 0.876542 Ba\n0.629221 0.597599 0.372637 Mn\n0.370779 0.402401 0.627363 Mn\n0.402401 0.370779 0.127363 Mn\n0.597599 0.629221 0.872637 Mn\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.056439 0.943561 0.250000 V\n0.943561 0.056439 0.750000 V\n0.617503 0.234697 0.005705 F\n0.382497 0.765303 0.994295 F\n0.765303 0.382497 0.494295 F\n0.234697 0.617503 0.505705 F\n0.316088 0.180353 0.085995 F\n0.683912 0.819647 0.914005 F\n0.819647 0.683912 0.414005 F\n0.180353 0.316088 0.585995 F\n0.444855 0.889784 0.273954 F\n0.555145 0.110216 0.726046 F\n0.110216 0.555145 0.226046 F\n0.889784 0.444855 0.773954 F\n0.364044 0.669024 0.166959 F\n0.635956 0.330976 0.833041 F\n0.330976 0.635956 0.333041 F\n0.669024 0.364044 0.666959 F\n0.710550 0.079055 0.219813 F\n0.289450 0.920945 0.780187 F\n0.920945 0.289450 0.280187 F\n0.079055 0.710550 0.719813 F\n0.298126 0.932931 0.461934 F\n0.701874 0.067069 0.538066 F\n0.067069 0.701874 0.038066 F\n0.932931 0.298126 0.961934 F\n0.139478 0.943561 0.624891 F\n0.860522 0.056439 0.375109 F\n0.056439 0.860522 0.875109 F\n0.943561 0.139478 0.124891 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Mn",
"V",
"F"
],
"chemical_system": "Ba-F-Mn-V",
"density": 4.406190878132368,
"density_atomic": 0.07053436589637002,
"volume": 567.0994484981761,
"volume_molar": 8.537881759435967,
"formula_full": "Ba4 Mn4 V4 F28",
"formula_reduced": "BaMnVF7",
"formula_anonymous": "ABCD7",
"energy": -269.82053722,
"energy_per_atom": -6.7455134305,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.41253722,
"band_gap": 2.0544,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9996592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.643000Z",
"spacegroup": 15
}
]
}