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{
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{
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"structure_string": "Mg6 B1 Sb1 O8\n1.0\n8.946776 0.000000 0.000000\n0.000000 4.382997 0.000000\n0.000000 0.000000 4.382997\nMg B Sb O\n6 1 1 8\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.261772 0.000000 0.500000 Mg\n0.738228 0.000000 0.500000 Mg\n0.261772 0.500000 0.000000 Mg\n0.738228 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 B\n-0.000000 0.500000 0.500000 Sb\n0.270021 0.000000 -0.000000 O\n0.729979 0.000000 0.000000 O\n0.264030 0.500000 0.500000 O\n0.735970 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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{
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"structure_string": "K10 Co4 O9\n1.0\n6.816740 0.000000 0.000000\n-0.239858 9.135907 0.000000\n-3.083736 -4.554483 7.338842\nK Co O\n10 4 9\ndirect\n0.088060 0.222295 0.938042 K\n0.057686 0.599250 0.340324 K\n0.262839 0.050389 0.510526 K\n0.458041 0.490192 0.676188 K\n0.556802 0.938415 0.814610 K\n0.450029 0.070116 0.178173 K\n0.550138 0.514946 0.328438 K\n0.740384 0.932820 0.473850 K\n0.923947 0.400995 0.654392 K\n0.908553 0.778306 0.066436 K\n0.037543 0.787892 0.742117 Co\n0.660311 0.347848 0.953958 Co\n0.372778 0.674757 0.065318 Co\n0.964133 0.214899 0.261115 Co\n0.135229 0.927681 0.682029 O\n0.263211 0.706445 0.869163 O\n0.227511 0.311878 0.300396 O\n0.309597 0.748985 0.262041 O\n0.672997 0.235711 0.733066 O\n0.770905 0.689866 0.696504 O\n0.623823 0.577715 0.075135 O\n0.717056 0.267073 0.116829 O\n0.874125 0.087228 0.337648 O\n",
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{
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"structure_string": "Cs2 K1 Bi1 F6\n1.0\n0.000000 4.883971 4.883971\n4.883971 0.000000 4.883971\n4.883971 4.883971 0.000000\nCs K Bi F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Bi\n0.766532 0.233468 0.233468 F\n0.233468 0.233468 0.766532 F\n0.233468 0.766532 0.766532 F\n0.233468 0.766532 0.233468 F\n0.766532 0.233468 0.766532 F\n0.766532 0.766532 0.233468 F\n",
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{
"id": "mp-1179353",
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"structure_string": "Sr2 H32 O20\n1.0\n4.348909 5.196842 0.000000\n-4.348909 5.196842 0.000000\n0.000000 2.572928 11.151357\nSr H O\n2 32 20\ndirect\n0.961729 0.975055 0.733702 Sr\n0.975055 0.961729 0.233702 Sr\n0.742738 0.627401 0.663119 H\n0.873844 0.707501 0.544651 H\n0.066799 0.409056 0.647550 H\n0.127427 0.318601 0.527165 H\n0.392876 0.945287 0.590083 H\n0.390927 0.705221 0.636243 H\n0.539629 0.090918 0.688250 H\n0.597093 0.308370 0.642977 H\n0.090918 0.539629 0.188250 H\n0.308370 0.597093 0.142977 H\n0.705221 0.390927 0.136243 H\n0.945287 0.392876 0.090083 H\n0.627401 0.742738 0.163119 H\n0.707501 0.873844 0.044651 H\n0.409056 0.066799 0.147550 H\n0.318601 0.127427 0.027165 H\n0.330998 0.415095 0.324480 H\n0.009532 0.289386 0.377646 H\n0.983168 0.537712 0.390893 H\n0.728789 0.663479 0.397789 H\n0.650611 0.286091 0.357248 H\n0.714507 0.148808 0.474759 H\n0.353656 0.717738 0.347134 H\n0.277073 0.851126 0.449017 H\n0.717738 0.353656 0.847134 H\n0.851126 0.277073 0.949017 H\n0.286091 0.650611 0.857248 H\n0.148808 0.714507 0.974759 H\n0.289386 0.009532 0.877646 H\n0.415095 0.330998 0.824480 H\n0.663479 0.728789 0.897789 H\n0.537712 0.983168 0.890893 H\n0.527311 0.516505 0.680113 O\n0.516505 0.527311 0.180113 O\n0.466184 0.470093 0.311600 O\n0.470093 0.466184 0.811600 O\n0.867041 0.694597 0.634475 O\n0.124351 0.281450 0.616412 O\n0.303765 0.842516 0.605022 O\n0.643618 0.155957 0.632135 O\n0.155957 0.643618 0.132135 O\n0.842516 0.303765 0.105022 O\n0.694597 0.867041 0.134475 O\n0.281450 0.124351 0.116412 O\n0.101844 0.385276 0.380041 O\n0.862542 0.695123 0.399913 O\n0.759992 0.178725 0.387343 O\n0.279238 0.852969 0.362035 O\n0.852969 0.279238 0.862035 O\n0.178725 0.759992 0.887343 O\n0.385276 0.101844 0.880041 O\n0.695123 0.862542 0.899913 O\n",
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{
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{
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"formula_full": "Li4 Al4 Si4 H8 O20",
"formula_reduced": "LiAlSiH2O5",
"formula_anonymous": "ABCD2E5",
"energy": -270.54902092000003,
"energy_per_atom": -6.763725523000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.80902092,
"band_gap": 4.2193,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.252000Z",
"spacegroup": 33
}
]
}