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{
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{
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{
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"formula_full": "K1 Mg3 Al1 Si3 H2 O12",
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{
"id": "mp-23774",
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"structure_string": "K4 Li2 Al2 H12\n1.0\n9.259302 -2.808995 0.000000\n9.259302 2.808995 0.000000\n8.407137 0.000000 4.790112\nK Li Al H\n4 2 2 12\ndirect\n0.127114 0.127114 0.127114 K\n0.872886 0.872886 0.872886 K\n0.286593 0.286593 0.286593 K\n0.713407 0.713407 0.713407 K\n0.407740 0.407740 0.407740 Li\n0.592260 0.592260 0.592260 Li\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.188198 0.188198 0.735404 H\n0.735404 0.188198 0.188198 H\n0.188198 0.735404 0.188198 H\n0.811802 0.264596 0.811802 H\n0.811802 0.811802 0.264596 H\n0.264596 0.811802 0.811802 H\n0.395358 0.395358 0.827152 H\n0.827152 0.395358 0.395358 H\n0.172848 0.604642 0.604642 H\n0.604642 0.604642 0.172848 H\n0.604642 0.172848 0.604642 H\n0.395358 0.827152 0.395358 H\n",
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{
"id": "mp-24411",
"created_at": "2022-09-04T14:48:18.039352Z",
"structure_string": "K2 Li1 Al1 H6\n1.0\n0.000000 3.909080 3.909080\n3.909080 0.000000 3.909080\n3.909080 3.909080 0.000000\nK Li Al H\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.771123 0.228877 0.228877 H\n0.771123 0.228877 0.771123 H\n0.228877 0.771123 0.771123 H\n0.228877 0.771123 0.228877 H\n0.228877 0.228877 0.771123 H\n0.771123 0.771123 0.228877 H\n",
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"formula_full": "K2 Li1 Al1 H6",
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{
"id": "mp-23697",
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"structure_string": "K3 Al1 H6\n1.0\n-2.926296 2.926296 4.621290\n2.926296 -2.926296 4.621290\n2.926296 2.926296 -4.621290\nK Al H\n3 1 6\ndirect\n0.250000 0.750000 0.500000 K\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Al\n0.000000 0.704168 0.704168 H\n0.704168 0.000000 0.704168 H\n0.295832 0.000000 0.295832 H\n0.000000 0.295832 0.295832 H\n0.209262 0.209262 0.000000 H\n0.790738 0.790738 0.000000 H\n",
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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-1191939",
"created_at": "2022-09-04T14:46:19.300954Z",
"structure_string": "Al2 H12 I2 O8\n1.0\n0.033958 0.000000 -5.269943\n8.041153 0.000000 0.051535\n-4.037555 -7.027393 2.609204\nAl H I O\n2 12 2 8\ndirect\n0.203108 0.953108 0.906217 Al\n0.796892 0.046892 0.093783 Al\n0.479229 0.297331 0.142955 H\n0.163726 0.845624 0.142955 H\n0.520771 0.702669 0.857045 H\n0.836274 0.154376 0.857045 H\n0.896293 0.617909 0.722122 H\n0.325829 0.104212 0.722122 H\n0.103707 0.382091 0.277878 H\n0.674171 0.895788 0.277878 H\n0.843105 0.694606 0.577003 H\n0.233898 0.882397 0.577003 H\n0.156895 0.305394 0.422997 H\n0.766102 0.117603 0.422997 H\n0.408097 0.658097 0.316195 I\n0.591903 0.341903 0.683805 I\n0.490689 0.161949 0.071835 O\n0.081146 0.909886 0.071835 O\n0.509311 0.838051 0.928165 O\n0.918854 0.090114 0.928165 O\n0.981795 0.702581 0.690865 O\n0.209071 0.988284 0.690865 O\n0.018205 0.297419 0.309135 O\n0.790929 0.011716 0.309135 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Al",
"H",
"I",
"O"
],
"chemical_system": "Al-H-I-O",
"density": 2.49722327965902,
"density_atomic": 0.08058882464223883,
"volume": 297.8080410844078,
"volume_molar": 7.472674761959029,
"formula_full": "Al2 H12 I2 O8",
"formula_reduced": "AlH6IO4",
"formula_anonymous": "ABC4D6",
"energy": -129.11939756,
"energy_per_atom": -5.379974898333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.86539756,
"band_gap": 4.2593,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.171000Z",
"spacegroup": 15
},
{
"id": "mp-989528",
"created_at": "2022-09-04T14:43:11.801004Z",
"structure_string": "Rb2 Al1 In1 H6\n1.0\n0.000000 4.321232 4.321232\n4.321232 0.000000 4.321232\n4.321232 4.321232 0.000000\nRb Al In H\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 In\n0.207208 0.792792 0.792792 H\n0.207208 0.792792 0.207208 H\n0.792792 0.207208 0.792792 H\n0.792792 0.792792 0.207208 H\n0.207208 0.207208 0.792792 H\n0.792792 0.207208 0.207208 H\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Al",
"In",
"H"
],
"chemical_system": "Al-H-In-Rb",
"density": 3.280131108385728,
"density_atomic": 0.06196511411165681,
"volume": 161.38112780653802,
"volume_molar": 9.71859867658522,
"formula_full": "Rb2 Al1 In1 H6",
"formula_reduced": "Rb2AlInH6",
"formula_anonymous": "ABC2D6",
"energy": -30.49743803,
"energy_per_atom": -3.049743803,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.42343803,
"band_gap": 0.1400999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.204000Z",
"spacegroup": 225
}
]
}