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{
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{
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{
"id": "mp-1211480",
"created_at": "2022-09-04T14:48:24.125770Z",
"structure_string": "K4 Li4 Lu4 F20\n1.0\n-5.891757 0.000000 2.541105\n0.095603 0.000000 -6.238649\n0.000000 -11.724510 0.000000\nK Li Lu F\n4 4 4 20\ndirect\n0.947317 0.962513 0.349406 K\n0.052683 0.037487 0.650594 K\n0.052683 0.537487 0.849406 K\n0.947317 0.462513 0.150594 K\n0.559105 0.962567 0.745364 Li\n0.440895 0.037433 0.254636 Li\n0.440895 0.537433 0.245364 Li\n0.559105 0.462567 0.754636 Li\n0.681455 0.819999 0.997928 Lu\n0.318545 0.180001 0.002072 Lu\n0.318545 0.680001 0.497928 Lu\n0.681455 0.319999 0.502072 Lu\n0.722396 0.778246 0.809186 F\n0.277604 0.221754 0.190814 F\n0.277604 0.721754 0.309186 F\n0.722396 0.278246 0.690814 F\n0.663993 0.952979 0.530734 F\n0.336007 0.047021 0.469266 F\n0.336007 0.547021 0.030734 F\n0.663993 0.452979 0.969266 F\n0.953317 0.669503 0.506887 F\n0.046683 0.330497 0.493113 F\n0.046683 0.830497 0.006887 F\n0.953317 0.169503 0.993113 F\n0.464308 0.966853 0.896961 F\n0.535692 0.033147 0.103039 F\n0.535692 0.533147 0.396961 F\n0.464308 0.466853 0.603039 F\n0.285038 0.772995 0.671404 F\n0.714962 0.227005 0.328596 F\n0.714962 0.727005 0.171404 F\n0.285038 0.272995 0.828596 F\n",
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{
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{
"id": "mp-1182902",
"created_at": "2022-09-04T14:47:23.779223Z",
"structure_string": "Al2 F6\n1.0\n3.628018 0.000000 0.000000\n0.223884 5.188453 0.000000\n0.174539 2.402588 5.339165\nAl F\n2 6\ndirect\n0.000132 0.360115 0.266053 Al\n0.999868 0.639885 0.733947 Al\n0.000000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.499580 0.644948 0.729146 F\n0.500420 0.355052 0.270854 F\n0.981275 0.721036 0.009652 F\n0.018725 0.278964 0.990348 F\n",
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{
"id": "mp-1209229",
"created_at": "2022-09-04T14:47:08.433510Z",
"structure_string": "Rb2 Ho2 Be2 F12\n1.0\n5.876583 0.000000 0.000000\n0.000000 6.543845 0.000000\n0.000000 2.870750 6.596095\nRb Ho Be F\n2 2 2 12\ndirect\n0.250000 0.076379 0.790251 Rb\n0.750000 0.923621 0.209749 Rb\n0.250000 0.390290 0.181283 Ho\n0.750000 0.609710 0.818717 Ho\n0.250000 0.766014 0.466121 Be\n0.750000 0.233986 0.533879 Be\n0.465335 0.760754 0.596424 F\n0.534665 0.239246 0.403576 F\n0.965335 0.239246 0.403576 F\n0.034665 0.760754 0.596424 F\n0.250000 0.564969 0.401456 F\n0.750000 0.435031 0.598544 F\n0.499110 0.673098 0.032517 F\n0.500890 0.326902 0.967483 F\n0.999110 0.326902 0.967483 F\n0.000890 0.673098 0.032517 F\n0.250000 0.993205 0.268127 F\n0.750000 0.006795 0.731873 F\n",
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{
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{
"id": "mp-1209268",
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"structure_string": "Rb2 Er2 Be2 F12\n1.0\n5.857541 0.000000 0.000000\n0.000000 6.524663 0.000000\n0.000000 2.882630 6.578775\nRb Er Be F\n2 2 2 12\ndirect\n0.250000 0.076942 0.790444 Rb\n0.750000 0.923058 0.209556 Rb\n0.250000 0.390698 0.179773 Er\n0.750000 0.609302 0.820227 Er\n0.250000 0.765990 0.464725 Be\n0.750000 0.234010 0.535275 Be\n0.465988 0.760426 0.596694 F\n0.534012 0.239574 0.403306 F\n0.965988 0.239574 0.403306 F\n0.034012 0.760426 0.596694 F\n0.250000 0.565945 0.400482 F\n0.750000 0.434055 0.599518 F\n0.499196 0.672880 0.032174 F\n0.500804 0.327120 0.967826 F\n0.999196 0.327120 0.967826 F\n0.000804 0.672880 0.032174 F\n0.250000 0.992761 0.269005 F\n0.750000 0.007239 0.730995 F\n",
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"structure_string": "B4 H16 N4 F16\n1.0\n5.781107 0.000000 0.000000\n0.000000 7.232099 0.000000\n0.000000 0.000000 8.950120\nB H N F\n4 16 4 16\ndirect\n0.250000 0.809087 0.573189 B\n0.250000 0.690913 0.073189 B\n0.750000 0.190913 0.426811 B\n0.750000 0.309087 0.926811 B\n0.250000 0.379032 0.804356 H\n0.250000 0.120968 0.304356 H\n0.750000 0.620968 0.195644 H\n0.750000 0.879032 0.695644 H\n0.250000 0.202123 0.681556 H\n0.250000 0.297877 0.181556 H\n0.750000 0.797877 0.318444 H\n0.750000 0.702123 0.818444 H\n0.105354 0.399035 0.642824 H\n0.394646 0.100965 0.142824 H\n0.605354 0.600965 0.357176 H\n0.894646 0.899035 0.857176 H\n0.894646 0.600965 0.357176 H\n0.605354 0.899035 0.857176 H\n0.394646 0.399035 0.642824 H\n0.105354 0.100965 0.142824 H\n0.250000 0.343936 0.692557 N\n0.250000 0.156064 0.192557 N\n0.750000 0.656064 0.307443 N\n0.750000 0.843936 0.807443 N\n0.250000 0.916816 0.441952 F\n0.250000 0.583184 0.941952 F\n0.750000 0.083184 0.558048 F\n0.750000 0.416816 0.058048 F\n0.250000 0.926575 0.700931 F\n0.250000 0.573425 0.200931 F\n0.750000 0.073425 0.299069 F\n0.750000 0.426575 0.799069 F\n0.049886 0.694966 0.576002 F\n0.450114 0.805034 0.076002 F\n0.549886 0.305034 0.423998 F\n0.950114 0.194966 0.923998 F\n0.950114 0.305034 0.423998 F\n0.549886 0.194966 0.923998 F\n0.450114 0.694966 0.576002 F\n0.049886 0.805034 0.076002 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "B-F-H-N",
"density": 1.8609924080028482,
"density_atomic": 0.10689459912660494,
"volume": 374.2003836192358,
"volume_molar": 5.63371845650259,
"formula_full": "B4 H16 N4 F16",
"formula_reduced": "BH4NF4",
"formula_anonymous": "ABC4D4",
"energy": -223.80763453,
"energy_per_atom": -5.59519086325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.97163453,
"band_gap": 7.481199999999999,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.008000Z",
"spacegroup": 62
},
{
"id": "mp-1185301",
"created_at": "2022-09-04T14:43:13.170763Z",
"structure_string": "Li2 F2\n1.0\n1.569772 -2.718925 0.000000\n1.569772 2.718925 0.000000\n0.000000 0.000000 4.946425\nLi F\n2 2\ndirect\n0.666667 0.333333 0.880191 Li\n0.333333 0.666667 0.380191 Li\n0.666667 0.333333 0.494807 F\n0.333333 0.666667 0.994807 F\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"F"
],
"chemical_system": "F-Li",
"density": 2.0402521422045927,
"density_atomic": 0.09473375694698798,
"volume": 42.223597257294024,
"volume_molar": 6.356911151924364,
"formula_full": "Li2 F2",
"formula_reduced": "LiF",
"formula_anonymous": "AB",
"energy": -20.27791855,
"energy_per_atom": -5.0694796375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.35391855,
"band_gap": 7.4776,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.158000Z",
"spacegroup": 186
}
]
}