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{
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{
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{
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{
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{
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"structure_string": "Ho4 Mn2 Ni2 O12\n1.0\n5.602540 0.000000 0.000000\n0.000000 5.259630 0.000000\n0.000000 5.161065 7.575012\nHo Mn Ni O\n4 2 2 12\ndirect\n0.070682 0.725638 0.753039 Ho\n0.929318 0.274362 0.246961 Ho\n0.570682 0.274362 0.746961 Ho\n0.429318 0.725638 0.253039 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.458421 0.870317 0.742304 O\n0.541579 0.129683 0.257696 O\n0.958421 0.129683 0.757696 O\n0.041579 0.870317 0.242304 O\n0.790898 0.753073 0.561588 O\n0.209102 0.246927 0.438412 O\n0.290898 0.246927 0.938412 O\n0.709102 0.753073 0.061588 O\n0.311531 0.649456 0.551874 O\n0.688469 0.350544 0.448126 O\n0.811531 0.350544 0.948126 O\n0.188469 0.649456 0.051874 O\n",
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{
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"created_at": "2022-09-04T14:47:10.823080Z",
"structure_string": "Mn2 Fe8 Bi10 O30\n1.0\n-5.647012 0.000000 0.000000\n2.822856 4.964079 0.000000\n-0.105838 -2.868414 -23.073343\nMn Fe Bi O\n2 8 10 30\ndirect\n0.008480 0.873906 0.143389 Mn\n0.405957 0.463704 0.344527 Mn\n0.813036 0.082116 0.544961 Fe\n0.211369 0.679070 0.744961 Fe\n0.611063 0.280679 0.944647 Fe\n0.113979 0.781116 0.444382 Fe\n0.513653 0.380588 0.644997 Fe\n0.913048 0.980044 0.844449 Fe\n0.308445 0.577913 0.043924 Fe\n0.718225 0.185501 0.246174 Fe\n0.103968 0.898007 0.298771 Bi\n0.503910 0.505371 0.500647 Bi\n0.902572 0.103172 0.700754 Bi\n0.301722 0.703061 0.900138 Bi\n0.701714 0.304672 0.101610 Bi\n0.996584 0.000818 0.000098 Bi\n0.409460 0.615762 0.200922 Bi\n0.802901 0.201176 0.400315 Bi\n0.202970 0.805213 0.601066 Bi\n0.601151 0.403171 0.800393 Bi\n0.609964 0.778055 0.292616 O\n0.012640 0.393244 0.486609 O\n0.415540 0.991714 0.687051 O\n0.815720 0.592793 0.886731 O\n0.210490 0.188997 0.087849 O\n0.320013 0.957759 0.212050 O\n0.703350 0.554833 0.406769 O\n0.106142 0.149918 0.607816 O\n0.506531 0.750382 0.807304 O\n0.902288 0.348579 0.008039 O\n0.200557 0.612769 0.377082 O\n0.595451 0.215289 0.577854 O\n0.995240 0.814792 0.777229 O\n0.388805 0.410427 0.976255 O\n0.800978 0.015342 0.178036 O\n0.107356 0.316848 0.282003 O\n0.495448 0.912516 0.477583 O\n0.896468 0.514239 0.677689 O\n0.296204 0.113788 0.876412 O\n0.684156 0.704420 0.073325 O\n0.547640 0.258742 0.312053 O\n0.951738 0.848778 0.507475 O\n0.350315 0.448145 0.707677 O\n0.752918 0.050241 0.907437 O\n0.157380 0.655508 0.107731 O\n0.170950 0.100280 0.389799 O\n0.562608 0.692065 0.587468 O\n0.962934 0.292317 0.787059 O\n0.359390 0.890110 0.986159 O\n0.775779 0.514849 0.185315 O\n",
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{
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.7693846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.807000Z",
"spacegroup": 216
},
{
"id": "mp-1228473",
"created_at": "2022-09-04T14:43:20.830043Z",
"structure_string": "Al3 Ge1 Pd4\n1.0\n-0.009048 4.930565 0.009632\n0.006691 0.009628 4.930700\n4.929664 -0.009045 0.006693\nAl Ge Pd\n3 1 4\ndirect\n0.348271 0.657870 0.157390 Al\n0.657483 0.151502 0.342404 Al\n0.842375 0.842355 0.848371 Al\n0.154249 0.345921 0.654270 Ge\n0.851563 0.648151 0.351466 Pd\n0.645375 0.352050 0.852958 Pd\n0.352880 0.854768 0.647920 Pd\n0.147804 0.147382 0.145221 Pd\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Al",
"Ge",
"Pd"
],
"chemical_system": "Al-Ge-Pd",
"density": 8.026152996809866,
"density_atomic": 0.06675308217545473,
"volume": 119.84465344944957,
"volume_molar": 9.02151715507506,
"formula_full": "Al3 Ge1 Pd4",
"formula_reduced": "Al3GePd4",
"formula_anonymous": "AB3C4",
"energy": -42.84712413,
"energy_per_atom": -5.35589051625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.84712413,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.519000Z",
"spacegroup": 146
}
]
}