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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:41:22.761336Z",
"structure_string": "Co4 C4 Br4 N16 O12\n1.0\n8.243940 0.000000 0.000000\n0.000000 4.505530 0.000000\n0.000000 0.000000 15.046411\nCo C Br N O\n4 4 4 16 12\ndirect\n0.385052 0.250000 0.615169 Co\n0.114948 0.250000 0.115169 Co\n0.614948 0.750000 0.384831 Co\n0.885052 0.750000 0.884831 Co\n0.730675 0.250000 0.546962 C\n0.769325 0.250000 0.046962 C\n0.269325 0.750000 0.453038 C\n0.230675 0.750000 0.953038 C\n0.083851 0.250000 0.714422 Br\n0.416149 0.250000 0.214422 Br\n0.916149 0.750000 0.285578 Br\n0.583851 0.750000 0.785578 Br\n0.481380 0.250000 0.718684 N\n0.018620 0.250000 0.218684 N\n0.518620 0.750000 0.281316 N\n0.981380 0.750000 0.781316 N\n0.202326 0.250000 0.986277 N\n0.297674 0.250000 0.486277 N\n0.797674 0.750000 0.013723 N\n0.702326 0.750000 0.513723 N\n0.241091 0.992362 0.652554 N\n0.258909 0.507638 0.152554 N\n0.758909 0.492362 0.347446 N\n0.741091 0.007638 0.847446 N\n0.758909 0.007638 0.347446 N\n0.741091 0.492362 0.847446 N\n0.241091 0.507638 0.652554 N\n0.258909 0.992362 0.152554 N\n0.868047 0.250000 0.521868 O\n0.631953 0.250000 0.021868 O\n0.131953 0.750000 0.478132 O\n0.368047 0.750000 0.978132 O\n0.630520 0.005862 0.561853 O\n0.869480 0.494138 0.061853 O\n0.369480 0.505862 0.438147 O\n0.130520 0.994138 0.938147 O\n0.369480 0.994138 0.438147 O\n0.130520 0.505862 0.938147 O\n0.630520 0.494138 0.561853 O\n0.869480 0.005862 0.061853 O\n",
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{
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"structure_string": "Fe12 O12 F12\n1.0\n3.128051 0.000000 0.000000\n0.000000 9.642997 0.000000\n0.000000 0.108561 14.334080\nFe O F\n12 12 12\ndirect\n0.000000 0.005616 0.005039 Fe\n0.000000 0.492411 0.009741 Fe\n0.500000 0.244073 0.154476 Fe\n0.500000 0.758489 0.187461 Fe\n0.000000 0.992212 0.341414 Fe\n0.000000 0.516674 0.332960 Fe\n0.500000 0.747477 0.486495 Fe\n0.500000 0.222763 0.498491 Fe\n0.000000 0.006161 0.669611 Fe\n0.000000 0.498057 0.677626 Fe\n0.500000 0.244960 0.815612 Fe\n0.500000 0.753804 0.815234 Fe\n0.500000 0.408954 0.066114 O\n0.000000 0.153363 0.102660 O\n0.000000 0.855126 0.234356 O\n0.500000 0.591807 0.267634 O\n0.500000 0.903754 0.399556 O\n0.000000 0.149222 0.436302 O\n0.000000 0.650305 0.436958 O\n0.500000 0.093121 0.603477 O\n0.500000 0.405805 0.729743 O\n0.500000 0.907080 0.728866 O\n0.000000 0.152819 0.769120 O\n0.000000 0.657165 0.767086 O\n0.500000 0.891793 0.065369 F\n0.000000 0.659865 0.100357 F\n0.000000 0.342502 0.234961 F\n0.500000 0.104004 0.269116 F\n0.500000 0.398317 0.399290 F\n0.000000 0.348658 0.563145 F\n0.000000 0.842901 0.564996 F\n0.500000 0.598517 0.601557 F\n0.000000 0.349882 0.899007 F\n0.000000 0.850213 0.898865 F\n0.500000 0.101972 0.930713 F\n0.500000 0.600158 0.936588 F\n",
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{
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"structure_string": "U10 Pb4 O44\n1.0\n6.838357 0.000000 0.000000\n0.000000 11.534420 0.000000\n0.000000 7.875617 12.691477\nU Pb O\n10 4 44\ndirect\n0.535048 0.807139 0.106755 U\n0.035048 0.192861 0.393245 U\n0.464952 0.192861 0.893245 U\n0.964952 0.807139 0.606755 U\n0.506547 0.594630 0.710030 U\n0.006547 0.405370 0.789970 U\n0.493453 0.405370 0.289970 U\n0.993453 0.594630 0.210030 U\n0.500000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.602988 0.746489 0.401004 Pb\n0.102988 0.253511 0.098996 Pb\n0.397012 0.253511 0.598996 Pb\n0.897012 0.746489 0.901004 Pb\n0.537426 0.839969 0.218553 O\n0.037426 0.160031 0.281447 O\n0.462574 0.160031 0.781447 O\n0.962574 0.839969 0.718553 O\n0.578344 0.774398 0.998186 O\n0.078344 0.225602 0.501814 O\n0.421656 0.225602 0.001814 O\n0.921656 0.774398 0.498186 O\n0.514691 0.592761 0.837260 O\n0.014691 0.407239 0.662740 O\n0.485309 0.407239 0.162740 O\n0.985309 0.592761 0.337260 O\n0.526915 0.605749 0.577026 O\n0.026915 0.394251 0.922974 O\n0.473085 0.394251 0.422974 O\n0.973085 0.605749 0.077026 O\n0.520774 0.922988 0.408316 O\n0.020774 0.077012 0.091684 O\n0.479226 0.077012 0.591684 O\n0.979226 0.922988 0.908316 O\n0.605475 0.807663 0.622234 O\n0.105475 0.192337 0.877766 O\n0.394525 0.192337 0.377766 O\n0.894525 0.807663 0.122234 O\n0.834808 0.595391 0.714703 O\n0.334808 0.404609 0.785297 O\n0.165192 0.404609 0.285297 O\n0.665192 0.595391 0.214703 O\n0.713142 0.326819 0.827430 O\n0.213142 0.673181 0.672570 O\n0.286858 0.673181 0.172570 O\n0.786858 0.326819 0.327430 O\n0.689714 0.028907 0.987398 O\n0.189714 0.971093 0.512602 O\n0.310286 0.971093 0.012602 O\n0.810286 0.028907 0.487398 O\n0.897994 0.761975 0.349213 O\n0.397994 0.238025 0.150787 O\n0.102006 0.238025 0.650787 O\n0.602006 0.761975 0.849213 O\n0.836426 0.345360 0.091646 O\n0.336426 0.654640 0.408354 O\n0.163574 0.654640 0.908354 O\n0.663574 0.345360 0.591646 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-Pb-U",
"density": 6.490919249767779,
"density_atomic": 0.0579386398548995,
"volume": 1001.0590539449005,
"volume_molar": 10.393997468842455,
"formula_full": "U10 Pb4 O44",
"formula_reduced": "U5(PbO11)2",
"formula_anonymous": "A2B5C22",
"energy": -488.50267690999993,
"energy_per_atom": -8.422459946724137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.27467691,
"band_gap": 0.1903999999999999,
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"total_magnetization": 12.003823,
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"updated_at": "2021-11-28T01:35:19.542000Z",
"spacegroup": 14
},
{
"id": "mp-16461",
"created_at": "2022-09-04T14:41:19.107829Z",
"structure_string": "Gd8 Si8 O28\n1.0\n6.748541 0.000000 0.000000\n0.000000 6.622969 0.000000\n0.000000 3.966385 12.094894\nGd Si O\n8 8 28\ndirect\n0.829919 0.157557 0.151316 Gd\n0.329919 0.842443 0.348684 Gd\n0.170081 0.842443 0.848684 Gd\n0.670081 0.157557 0.651316 Gd\n0.611151 0.472057 0.862940 Gd\n0.111151 0.527943 0.637060 Gd\n0.388849 0.527943 0.137060 Gd\n0.888849 0.472057 0.362940 Gd\n0.918309 0.711497 0.111401 Si\n0.418309 0.288503 0.388599 Si\n0.081691 0.288503 0.888599 Si\n0.581691 0.711497 0.611401 Si\n0.671342 0.896533 0.914533 Si\n0.171342 0.103467 0.585467 Si\n0.328658 0.103467 0.085467 Si\n0.828658 0.896533 0.414533 Si\n0.105029 0.663629 0.042648 O\n0.605029 0.336371 0.457352 O\n0.894971 0.336371 0.957352 O\n0.394971 0.663629 0.542648 O\n0.830700 0.783365 0.854025 O\n0.330700 0.216635 0.645975 O\n0.169300 0.216635 0.145975 O\n0.669300 0.783365 0.354025 O\n0.594878 0.128209 0.838669 O\n0.094878 0.871791 0.661331 O\n0.405122 0.871791 0.161331 O\n0.905122 0.128209 0.338669 O\n0.981311 0.801449 0.212385 O\n0.481311 0.198551 0.287615 O\n0.018689 0.198551 0.787615 O\n0.518689 0.801449 0.712385 O\n0.722245 0.907597 0.531504 O\n0.222245 0.092403 0.968496 O\n0.277755 0.092403 0.468496 O\n0.777755 0.907597 0.031504 O\n0.015096 0.724790 0.450293 O\n0.515096 0.275210 0.049707 O\n0.984904 0.275210 0.549707 O\n0.484904 0.724790 0.950293 O\n0.723658 0.502140 0.668233 O\n0.223658 0.497860 0.831767 O\n0.276342 0.497860 0.331767 O\n0.776342 0.502140 0.168233 O\n",
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"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Gd-O-Si",
"density": 5.9305071844677775,
"density_atomic": 0.08139317632979562,
"volume": 540.585857243329,
"volume_molar": 7.39882755723771,
"formula_full": "Gd8 Si8 O28",
"formula_reduced": "Gd2Si2O7",
"formula_anonymous": "A2B2C7",
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.546000Z",
"spacegroup": 14
}
]
}