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{
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{
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{
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"created_at": "2022-09-04T14:45:18.506387Z",
"structure_string": "Cs2 Tl1 Ga1 Br6\n1.0\n0.000000 5.772637 5.772637\n5.772637 0.000000 5.772637\n5.772637 5.772637 0.000000\nCs Tl Ga Br\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 Tl\n0.000000 0.000000 0.000000 Ga\n0.776039 0.223961 0.223961 Br\n0.223961 0.223961 0.776039 Br\n0.223961 0.776039 0.776039 Br\n0.223961 0.776039 0.223961 Br\n0.776039 0.223961 0.776039 Br\n0.776039 0.776039 0.223961 Br\n",
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{
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{
"id": "mp-865446",
"created_at": "2022-09-04T14:45:18.545024Z",
"structure_string": "Lu2 Ag1 Hg1\n1.0\n0.000000 3.610704 3.610704\n3.610704 0.000000 3.610704\n3.610704 3.610704 0.000000\nLu Ag Hg\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Hg\n",
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{
"id": "mp-1227791",
"created_at": "2022-09-04T14:45:18.711978Z",
"structure_string": "Ca3 Cd5 P8 O28\n1.0\n6.757136 0.000000 0.000000\n2.775846 6.161655 0.000000\n1.377369 0.107839 13.348169\nCa Cd P O\n3 5 8 28\ndirect\n0.763430 0.687397 0.188631 Ca\n0.236169 0.312953 0.810894 Ca\n0.236655 0.312468 0.311294 Ca\n0.611294 0.259293 0.575039 Cd\n0.611152 0.259188 0.074354 Cd\n0.389292 0.740645 0.925339 Cd\n0.388866 0.740877 0.425676 Cd\n0.766030 0.686124 0.688563 Cd\n0.134891 0.190294 0.565988 P\n0.134769 0.189765 0.065831 P\n0.865610 0.810537 0.933734 P\n0.865498 0.808999 0.434743 P\n0.262068 0.769057 0.675560 P\n0.261888 0.769104 0.176217 P\n0.737321 0.231740 0.823557 P\n0.737942 0.230780 0.323950 P\n0.372887 0.834154 0.755570 O\n0.371626 0.834931 0.255952 O\n0.627420 0.166528 0.744028 O\n0.628548 0.164880 0.244086 O\n0.240866 0.109021 0.959966 O\n0.240405 0.109402 0.460069 O\n0.758787 0.889919 0.541238 O\n0.759117 0.890642 0.039623 O\n0.901023 0.365290 0.567000 O\n0.901439 0.364917 0.067255 O\n0.098638 0.635220 0.932728 O\n0.098842 0.634643 0.432811 O\n0.099587 0.983546 0.621824 O\n0.099614 0.983174 0.121844 O\n0.900321 0.017503 0.877910 O\n0.899552 0.016604 0.378955 O\n0.283160 0.243221 0.628051 O\n0.282884 0.243047 0.128023 O\n0.716574 0.757043 0.871793 O\n0.717045 0.757015 0.372257 O\n0.118161 0.654017 0.717152 O\n0.118626 0.653710 0.216877 O\n0.881987 0.346644 0.783062 O\n0.881414 0.346009 0.283228 O\n0.444787 0.639663 0.594139 O\n0.446089 0.640211 0.094977 O\n0.553915 0.359988 0.905154 O\n0.553813 0.359838 0.405059 O\n",
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"formula_full": "Ca3 Cd5 P8 O28",
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{
"id": "mp-766095",
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"structure_string": "Li12 Mn4 O10 F4\n1.0\n6.018763 0.000000 0.000000\n0.000000 5.122555 0.000000\n0.000000 3.075797 9.531169\nLi Mn O F\n12 4 10 4\ndirect\n0.043707 0.203845 0.136836 Li\n0.490956 0.235398 0.142250 Li\n0.763584 0.817595 0.131105 Li\n0.971143 0.782055 0.367339 Li\n0.531967 0.771748 0.350099 Li\n0.225646 0.174922 0.369176 Li\n0.236416 0.817595 0.631105 Li\n0.956293 0.203845 0.636836 Li\n0.509044 0.235398 0.642250 Li\n0.774354 0.174922 0.869176 Li\n0.028857 0.782055 0.867339 Li\n0.468033 0.771748 0.850099 Li\n0.275602 0.734842 0.127542 Mn\n0.739338 0.267337 0.370203 Mn\n0.724398 0.734842 0.627542 Mn\n0.260662 0.267337 0.870203 Mn\n0.263574 0.499123 0.000253 O\n0.053550 0.989925 0.004133 O\n0.263116 0.948581 0.252207 O\n0.760613 0.051203 0.247955 O\n0.536305 0.522968 0.233363 O\n0.946450 0.989925 0.504133 O\n0.736426 0.499123 0.500253 O\n0.463695 0.522968 0.733363 O\n0.736884 0.948581 0.752207 O\n0.239387 0.051203 0.747955 O\n0.036744 0.477421 0.270639 F\n0.451852 0.023033 0.496901 F\n0.963256 0.477421 0.770639 F\n0.548148 0.023033 0.996901 F\n",
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{
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"structure_string": "Sm4 U2 Te10\n1.0\n4.350714 0.000000 0.000000\n0.000000 4.369794 0.000000\n0.000000 0.000000 26.735525\nSm U Te\n4 2 10\ndirect\n0.500000 0.500000 0.090369 Sm\n0.500000 0.500000 0.420832 Sm\n0.500000 0.500000 0.753698 Sm\n0.000000 0.000000 0.246637 Sm\n0.000000 0.000000 0.578487 U\n0.000000 0.000000 0.910242 U\n0.500000 0.500000 0.212449 Te\n0.500000 0.500000 0.545891 Te\n0.500000 0.500000 0.877080 Te\n0.000000 0.000000 0.123956 Te\n0.000000 0.000000 0.455605 Te\n0.000000 0.000000 0.788575 Te\n0.000000 0.500000 0.998094 Te\n0.000000 0.500000 0.333772 Te\n0.000000 0.500000 0.666140 Te\n0.500000 0.000000 0.998173 Te\n",
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{
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"structure_string": "Li15 Os3 O18\n1.0\n2.551182 -4.418777 0.000000\n2.551182 4.418777 0.000000\n0.000000 0.000000 14.309229\nLi Os O\n15 3 18\ndirect\n0.555241 0.777621 0.000000 Li\n0.222379 0.777621 0.333333 Li\n0.222379 0.444759 0.666667 Li\n0.888875 0.444437 0.500000 Li\n0.555563 0.444437 0.833333 Li\n0.555563 0.111125 0.166667 Li\n0.531314 0.765657 0.500000 Li\n0.234343 0.765657 0.833333 Li\n0.234343 0.468686 0.166667 Li\n0.889092 0.444546 0.000000 Li\n0.555454 0.444546 0.333333 Li\n0.555454 0.110908 0.666667 Li\n0.247038 0.123519 0.500000 Li\n0.876481 0.123519 0.833333 Li\n0.876481 0.752962 0.166667 Li\n0.219814 0.109907 0.000000 Os\n0.890093 0.109907 0.333333 Os\n0.890093 0.780186 0.666667 Os\n0.223258 0.418805 0.922050 O\n0.581195 0.804453 0.255384 O\n0.223258 0.804453 0.077950 O\n0.195547 0.776742 0.588717 O\n0.581195 0.776742 0.744616 O\n0.195547 0.418805 0.411283 O\n0.918062 0.111825 0.076756 O\n0.888175 0.806237 0.410089 O\n0.918062 0.806237 0.923244 O\n0.193763 0.081938 0.743422 O\n0.888175 0.081938 0.589911 O\n0.193763 0.111825 0.256578 O\n0.528824 0.111427 0.922350 O\n0.888573 0.417396 0.255683 O\n0.528824 0.417396 0.077650 O\n0.582604 0.471176 0.589017 O\n0.888573 0.471176 0.744317 O\n0.582604 0.111427 0.410983 O\n",
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.15910055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.033023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.639000Z",
"spacegroup": 151
},
{
"id": "mp-560443",
"created_at": "2022-09-04T14:45:18.550704Z",
"structure_string": "Ag4 Hg8 N4 O20\n1.0\n6.506371 0.000000 0.000000\n0.000000 6.795196 0.000000\n0.000000 0.000000 13.006129\nAg Hg N O\n4 8 4 20\ndirect\n0.758348 0.750000 0.153053 Ag\n0.741652 0.250000 0.653053 Ag\n0.241652 0.250000 0.846947 Ag\n0.258348 0.750000 0.346947 Ag\n0.797357 0.999998 0.902216 Hg\n0.202643 0.000002 0.097784 Hg\n0.702643 0.000002 0.402216 Hg\n0.297357 0.999998 0.597784 Hg\n0.702643 0.499998 0.402216 Hg\n0.202643 0.499998 0.097784 Hg\n0.297357 0.500002 0.597784 Hg\n0.797357 0.500002 0.902216 Hg\n0.196061 0.250000 0.354865 N\n0.803939 0.750000 0.645135 N\n0.696061 0.250000 0.145135 N\n0.303939 0.750000 0.854865 N\n0.315255 0.250000 0.278634 O\n0.115630 0.250000 0.018514 O\n0.615630 0.250000 0.481486 O\n0.684745 0.750000 0.721366 O\n0.799898 0.750000 0.327039 O\n0.884370 0.750000 0.981486 O\n0.184745 0.750000 0.778634 O\n0.634802 0.088938 0.105084 O\n0.299898 0.750000 0.172961 O\n0.365198 0.911062 0.894916 O\n0.815255 0.250000 0.221366 O\n0.700102 0.250000 0.827039 O\n0.365198 0.588938 0.894916 O\n0.384370 0.750000 0.518514 O\n0.200102 0.250000 0.672961 O\n0.134802 0.411062 0.394916 O\n0.134802 0.088938 0.394916 O\n0.865198 0.588938 0.605084 O\n0.634802 0.411062 0.105084 O\n0.865198 0.911062 0.605084 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Ag",
"Hg",
"N",
"O"
],
"chemical_system": "Ag-Hg-N-O",
"density": 6.965862700696539,
"density_atomic": 0.06260566485510222,
"volume": 575.0278362720093,
"volume_molar": 9.619162697078538,
"formula_full": "Ag4 Hg8 N4 O20",
"formula_reduced": "AgHg2NO5",
"formula_anonymous": "ABC2D5",
"energy": -170.67673515,
"energy_per_atom": -4.741020420833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.93673515,
"band_gap": 0.4489999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.503000Z",
"spacegroup": 62
}
]
}