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{
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"structure_string": "Ba6 Al6 F30\n1.0\n5.294875 0.000000 0.000000\n0.244997 7.501764 0.000000\n0.401422 2.771113 14.889883\nBa Al F\n6 6 30\ndirect\n0.738921 0.597282 0.128454 Ba\n0.256620 0.401837 0.871079 Ba\n0.241141 0.070989 0.197105 Ba\n0.756175 0.929243 0.802770 Ba\n0.710638 0.754347 0.444365 Ba\n0.289585 0.245726 0.555615 Ba\n0.770505 0.203651 0.358047 Al\n0.229605 0.796510 0.641817 Al\n0.733162 0.154844 0.026812 Al\n0.242287 0.845670 0.973175 Al\n0.253531 0.530881 0.321659 Al\n0.746101 0.469401 0.678353 Al\n0.975815 0.658299 0.281834 F\n0.023754 0.341818 0.718397 F\n0.737337 0.250956 0.908743 F\n0.238301 0.751288 0.091356 F\n0.990482 0.286665 0.049081 F\n0.032598 0.680142 0.945933 F\n0.455867 0.717547 0.278020 F\n0.544292 0.282270 0.721728 F\n0.509476 0.319737 0.056288 F\n0.510987 0.712710 0.949449 F\n0.551082 0.397695 0.372980 F\n0.449101 0.602319 0.626901 F\n0.737865 0.118028 0.476114 F\n0.262221 0.881943 0.523821 F\n0.978577 0.012106 0.346570 F\n0.021452 0.987902 0.653306 F\n0.302869 0.429774 0.224620 F\n0.696238 0.570625 0.775521 F\n0.054664 0.333886 0.378805 F\n0.945241 0.666028 0.621239 F\n0.506936 0.069933 0.340006 F\n0.493301 0.930273 0.659931 F\n0.229818 0.595658 0.431550 F\n0.770396 0.404370 0.568467 F\n0.733336 0.011780 0.136953 F\n0.246246 0.988168 0.862896 F\n0.811717 0.292115 0.240332 F\n0.189345 0.707901 0.759223 F\n0.453081 0.023589 0.004157 F\n0.952838 0.977193 0.994927 F\n",
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"elements": [
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],
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"density": 4.368108315526785,
"density_atomic": 0.07101316935665185,
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"volume_molar": 8.480315432416202,
"formula_full": "Ba6 Al6 F30",
"formula_reduced": "BaAlF5",
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"formation_energy": null,
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"energy_uncorrected": -246.99952591,
"band_gap": 7.1265,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.657000Z",
"spacegroup": 1
},
{
"id": "mp-1044976",
"created_at": "2022-09-04T14:42:53.585068Z",
"structure_string": "Ba1 Al1 Cu1 W1 O5\n1.0\n3.819000 0.000000 0.000000\n0.000000 3.962593 0.000000\n0.000000 0.000000 9.721597\nBa Al Cu W O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.915362 Ba\n0.000000 0.000000 0.308319 Al\n0.500000 0.500000 0.391658 Cu\n0.500000 0.500000 0.682402 W\n0.000000 0.500000 0.677308 O\n0.500000 0.000000 0.700554 O\n0.000000 0.500000 0.351733 O\n0.500000 0.000000 0.265613 O\n0.500000 0.500000 0.894970 O\n",
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"elements": [
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],
"chemical_system": "Al-Ba-Cu-O-W",
"density": 5.549771367064489,
"density_atomic": 0.061175252310609454,
"volume": 147.11831435207918,
"volume_molar": 9.84407997113499,
"formula_full": "Ba1 Al1 Cu1 W1 O5",
"formula_reduced": "BaAlCuWO5",
"formula_anonymous": "ABCDE5",
"energy": -64.97571124,
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"energy_uncorrected": -57.102711240000005,
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"updated_at": "2021-11-28T01:35:58.810000Z",
"spacegroup": 25
}
]
}