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{
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{
"id": "mp-625318",
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{
"id": "mp-1193404",
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"structure_string": "Al4 H12 O12\n1.0\n5.019237 0.000000 0.000000\n0.000000 5.033902 0.000000\n0.000000 0.000000 7.048355\nAl H O\n4 12 12\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.263438 0.293787 0.750000 H\n0.763438 0.206213 0.750000 H\n0.736562 0.706213 0.250000 H\n0.236562 0.793787 0.250000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.348628 0.852743 0.750000 H\n0.848628 0.647257 0.750000 H\n0.651372 0.147257 0.250000 H\n0.151372 0.352743 0.250000 H\n0.442615 0.376167 0.750000 O\n0.942615 0.123833 0.750000 O\n0.557385 0.623833 0.250000 O\n0.057385 0.876167 0.250000 O\n0.338309 0.848646 0.926560 O\n0.838309 0.651354 0.573440 O\n0.661691 0.151354 0.426560 O\n0.161691 0.348646 0.073440 O\n0.661691 0.151354 0.073440 O\n0.161691 0.348646 0.426560 O\n0.338309 0.848646 0.573440 O\n0.838309 0.651354 0.926560 O\n",
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{
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{
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"structure_string": "Al4 H4 O8\n1.0\n2.888505 0.000000 0.000000\n0.000000 3.718050 0.000000\n0.000000 0.000000 12.392875\nAl H O\n4 4 8\ndirect\n0.250000 0.751133 0.568122 Al\n0.250000 0.748867 0.068122 Al\n0.750000 0.248867 0.431878 Al\n0.750000 0.251133 0.931878 Al\n0.750000 0.575923 0.225243 H\n0.750000 0.924077 0.725243 H\n0.250000 0.424077 0.774757 H\n0.250000 0.075923 0.274757 H\n0.750000 0.751220 0.960733 O\n0.750000 0.748780 0.460733 O\n0.250000 0.248780 0.039267 O\n0.250000 0.251220 0.539267 O\n0.750000 0.758921 0.168549 O\n0.750000 0.741079 0.668549 O\n0.250000 0.241079 0.831451 O\n0.250000 0.258921 0.331451 O\n",
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"structure_string": "Ho8 Al8\n1.0\n5.612413 0.000000 0.000000\n0.000000 5.830534 0.000000\n0.000000 0.000000 11.374279\nHo Al\n8 8\ndirect\n0.750000 0.160977 0.483404 Ho\n0.250000 0.839023 0.516596 Ho\n0.250000 0.160977 0.016596 Ho\n0.750000 0.839023 0.983404 Ho\n0.750000 0.396297 0.168423 Ho\n0.250000 0.603703 0.831577 Ho\n0.250000 0.396297 0.331577 Ho\n0.750000 0.603703 0.668423 Ho\n0.500000 0.927855 0.250000 Al\n0.000000 0.072145 0.750000 Al\n0.500000 0.072145 0.750000 Al\n0.000000 0.927855 0.250000 Al\n0.750000 0.659038 0.401884 Al\n0.250000 0.340962 0.598116 Al\n0.250000 0.659038 0.098116 Al\n0.750000 0.340962 0.901884 Al\n",
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"nelements": 2,
"elements": [
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],
"chemical_system": "Al-Ho",
"density": 6.849503073763376,
"density_atomic": 0.04298710039225307,
"volume": 372.2046812648811,
"volume_molar": 14.009181138175308,
"formula_full": "Ho8 Al8",
"formula_reduced": "HoAl",
"formula_anonymous": "AB",
"energy": -73.24719509,
"energy_per_atom": -4.577949693125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.24719509,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0082739,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.538000Z",
"spacegroup": 57
},
{
"id": "mp-1184638",
"created_at": "2022-09-04T14:48:17.173852Z",
"structure_string": "Ho2 Al6\n1.0\n3.118292 -5.401041 0.000000\n3.118292 5.401041 0.000000\n0.000000 0.000000 4.625745\nHo Al\n2 6\ndirect\n0.666667 0.333333 0.250000 Ho\n0.333333 0.666667 0.750000 Ho\n0.851734 0.148266 0.750000 Al\n0.296532 0.148266 0.750000 Al\n0.851734 0.703468 0.750000 Al\n0.148266 0.851734 0.250000 Al\n0.703468 0.851734 0.250000 Al\n0.148266 0.296532 0.250000 Al\n",
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"elements": [
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],
"chemical_system": "Al-Ho",
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"density_atomic": 0.05134333190935126,
"volume": 155.81380682742454,
"volume_molar": 11.729158463327494,
"formula_full": "Ho2 Al6",
"formula_reduced": "HoAl3",
"formula_anonymous": "AB3",
"energy": -35.00183035,
"energy_per_atom": -4.37522879375,
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"energy_uncorrected": -35.00183035,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:50.642000Z",
"spacegroup": 194
}
]
}