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{
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{
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"structure_string": "Lu4 H12 O12\n1.0\n10.111216 0.000000 0.000000\n0.000000 5.296834 0.000000\n0.000000 0.610891 6.137027\nLu H O\n4 12 12\ndirect\n0.670267 0.990680 0.962175 Lu\n0.170267 0.009320 0.537825 Lu\n0.829733 0.990680 0.462175 Lu\n0.329733 0.009320 0.037825 Lu\n0.193396 0.409690 0.810187 H\n0.973926 0.759846 0.805129 H\n0.387450 0.689650 0.726778 H\n0.887450 0.310350 0.773222 H\n0.473926 0.240154 0.694871 H\n0.693396 0.590310 0.689813 H\n0.306604 0.409690 0.310187 H\n0.526074 0.759846 0.305129 H\n0.112550 0.689650 0.226778 H\n0.612550 0.310350 0.273222 H\n0.026074 0.240154 0.194871 H\n0.806604 0.590310 0.189813 H\n0.493754 0.208778 0.849697 O\n0.181097 0.225581 0.827846 O\n0.805747 0.223014 0.744412 O\n0.305747 0.776986 0.755588 O\n0.681097 0.774419 0.672154 O\n0.993754 0.791222 0.650303 O\n0.006246 0.208778 0.349697 O\n0.318903 0.225581 0.327846 O\n0.694253 0.223014 0.244412 O\n0.194253 0.776986 0.255588 O\n0.818903 0.774419 0.172154 O\n0.506246 0.791222 0.150303 O\n",
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"formula_full": "Lu4 H12 O12",
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{
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"structure_string": "Hf6 Fe6 Si12\n1.0\n-2.552995 3.822389 9.793386\n2.552995 -3.822389 9.793386\n2.552995 3.822389 -9.793386\nHf Fe Si\n6 6 12\ndirect\n0.871316 0.116170 0.755146 Hf\n0.146197 0.646197 0.500000 Hf\n0.361024 0.116170 0.244854 Hf\n0.853803 0.353803 0.500000 Hf\n0.638976 0.883830 0.755146 Hf\n0.128684 0.883830 0.244854 Hf\n0.000000 0.500000 0.000000 Fe\n0.253400 0.000000 0.253400 Fe\n0.500000 0.000000 0.000000 Fe\n0.746600 0.000000 0.746600 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.746429 0.246429 Si\n0.286464 0.786464 0.500000 Si\n0.781442 0.781442 0.000000 Si\n0.000000 0.740564 0.740564 Si\n0.500000 0.253571 0.753571 Si\n0.497630 0.344336 0.153294 Si\n0.218558 0.218558 0.000000 Si\n0.713536 0.213536 0.500000 Si\n0.000000 0.259436 0.259436 Si\n0.502370 0.655664 0.846706 Si\n0.191043 0.344336 0.846706 Si\n0.808957 0.655664 0.153294 Si\n",
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{
"id": "mp-1208789",
"created_at": "2022-09-04T14:39:12.007380Z",
"structure_string": "Sr2 Pr2 Tl2 Cu3 O10\n1.0\n-1.976746 1.976746 17.793256\n1.976746 -1.976746 17.793256\n1.976746 1.976746 -17.793256\nSr Pr Tl Cu O\n2 2 2 3 10\ndirect\n0.353442 0.353442 0.000000 Sr\n0.646558 0.646558 0.000000 Sr\n0.450779 0.450779 0.000000 Pr\n0.549221 0.549221 0.000000 Pr\n0.218549 0.218549 0.000000 Tl\n0.781451 0.781451 0.000000 Tl\n0.094047 0.094047 0.000000 Cu\n0.905953 0.905953 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.589954 0.089954 0.500000 O\n0.410046 0.910046 0.500000 O\n0.089954 0.589954 0.500000 O\n0.910046 0.410046 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.280108 0.280108 0.000000 O\n0.719892 0.719892 0.000000 O\n0.157877 0.157877 0.000000 O\n0.842123 0.842123 0.000000 O\n",
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{
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"volume": 55.20598541640966,
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{
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{
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{
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{
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{
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"id": "mp-1214891",
"created_at": "2022-09-04T14:39:12.499690Z",
"structure_string": "Al2 H24\n1.0\n0.000000 5.402113 5.402113\n5.402113 0.000000 5.402113\n5.402113 5.402113 0.000000\nAl H\n2 24\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n0.742148 0.306875 0.306875 H\n0.306875 0.742148 0.644102 H\n0.306875 0.644102 0.742148 H\n0.306875 0.742148 0.306875 H\n0.507852 0.943125 0.605898 H\n0.507852 0.943125 0.943125 H\n0.644102 0.306875 0.306875 H\n0.644102 0.306875 0.742148 H\n0.943125 0.507852 0.943125 H\n0.943125 0.507852 0.605898 H\n0.742148 0.306875 0.644102 H\n0.943125 0.605898 0.943125 H\n0.943125 0.605898 0.507852 H\n0.306875 0.644102 0.306875 H\n0.605898 0.943125 0.507852 H\n0.605898 0.943125 0.943125 H\n0.306875 0.306875 0.742148 H\n0.644102 0.742148 0.306875 H\n0.306875 0.306875 0.644102 H\n0.742148 0.644102 0.306875 H\n0.605898 0.507852 0.943125 H\n0.943125 0.943125 0.507852 H\n0.507852 0.605898 0.943125 H\n0.943125 0.943125 0.605898 H\n",
"nsites": 26,
"nelements": 2,
"elements": [
"Al",
"H"
],
"chemical_system": "Al-H",
"density": 0.41160183577760256,
"density_atomic": 0.08246171429315989,
"volume": 315.2978351573837,
"volume_molar": 7.302953633234774,
"formula_full": "Al2 H24",
"formula_reduced": "AlH12",
"formula_anonymous": "AB12",
"energy": -86.8365631,
"energy_per_atom": -3.3398678115384617,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.5405631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.000436,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.977000Z",
"spacegroup": 227
}
]
}