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{
"id": "mp-1226506",
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{
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{
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"structure_string": "Lu2 H6 O6\n1.0\n3.112813 -5.391550 0.000000\n3.112813 5.391550 0.000000\n0.000000 0.000000 3.463408\nLu H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Lu\n0.666667 0.333333 0.750000 Lu\n0.138262 0.861176 0.750000 H\n0.138824 0.277086 0.750000 H\n0.277086 0.138262 0.250000 H\n0.722914 0.861738 0.750000 H\n0.861176 0.722914 0.250000 H\n0.861738 0.138824 0.250000 H\n0.314048 0.915093 0.750000 O\n0.084907 0.398955 0.750000 O\n0.398955 0.314048 0.250000 O\n0.601045 0.685952 0.750000 O\n0.915093 0.601045 0.250000 O\n0.685952 0.084907 0.250000 O\n",
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{
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"structure_string": "Na2 Fe2 C2 S2 O14\n1.0\n6.592414 0.000000 0.000000\n0.000000 5.303850 0.000000\n0.000000 0.302241 9.121181\nNa Fe C S O\n2 2 2 2 14\ndirect\n0.511047 0.765977 0.784237 Na\n0.011047 0.234023 0.215763 Na\n0.230843 0.220849 0.659281 Fe\n0.730843 0.779151 0.340719 Fe\n0.260552 0.275190 0.922131 C\n0.760552 0.724810 0.077869 C\n0.744197 0.274307 0.567584 S\n0.244197 0.725693 0.432416 S\n0.754535 0.691855 0.944564 O\n0.258322 0.052343 0.858963 O\n0.264968 0.462035 0.819201 O\n0.924181 0.217768 0.660257 O\n0.562790 0.193916 0.652519 O\n0.258090 0.861878 0.572623 O\n0.732624 0.552610 0.531760 O\n0.232624 0.447390 0.468240 O\n0.758090 0.138122 0.427377 O\n0.062790 0.806084 0.347481 O\n0.424181 0.782232 0.339743 O\n0.764968 0.537965 0.180799 O\n0.758322 0.947657 0.141037 O\n0.254535 0.308145 0.055436 O\n",
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{
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"structure_string": "Fe12 O12 F12\n1.0\n3.084174 0.000000 0.000000\n0.000000 9.481896 0.000000\n0.000000 0.227252 14.093231\nFe O F\n12 12 12\ndirect\n0.000000 0.990137 0.993662 Fe\n0.000000 0.503605 0.995106 Fe\n0.500000 0.251671 0.855944 Fe\n0.500000 0.746958 0.850779 Fe\n0.000000 0.990575 0.659210 Fe\n0.000000 0.498270 0.661627 Fe\n0.500000 0.743162 0.516608 Fe\n0.500000 0.286485 0.501719 Fe\n0.000000 0.008343 0.326826 Fe\n0.000000 0.484153 0.323426 Fe\n0.500000 0.246271 0.176271 Fe\n0.500000 0.746813 0.139319 Fe\n0.500000 0.402586 0.939350 O\n0.500000 0.905389 0.932973 O\n0.000000 0.150558 0.900749 O\n0.000000 0.650302 0.893481 O\n0.500000 0.407061 0.606580 O\n0.500000 0.904713 0.598120 O\n0.000000 0.646844 0.568264 O\n0.000000 0.351750 0.432452 O\n0.500000 0.398313 0.262406 O\n0.000000 0.152789 0.235975 O\n0.000000 0.854663 0.100087 O\n0.500000 0.591054 0.063613 O\n0.000000 0.352756 0.765845 F\n0.000000 0.849157 0.764692 F\n0.500000 0.095341 0.726324 F\n0.500000 0.595405 0.727140 F\n0.000000 0.155660 0.563959 F\n0.000000 0.848383 0.432852 F\n0.500000 0.090146 0.402454 F\n0.500000 0.602620 0.393874 F\n0.500000 0.900662 0.273336 F\n0.000000 0.655197 0.232549 F\n0.000000 0.336524 0.108938 F\n0.500000 0.105683 0.073484 F\n",
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{
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"structure_string": "Sm2 Ni2\n1.0\n1.878671 -5.215030 0.000000\n1.878671 5.215030 0.000000\n0.000000 0.000000 4.302354\nSm Ni\n2 2\ndirect\n0.861413 0.138587 0.750000 Sm\n0.138587 0.861413 0.250000 Sm\n0.572862 0.427138 0.750000 Ni\n0.427138 0.572862 0.250000 Ni\n",
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{
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{
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"structure_string": "Rb16 O8\n1.0\n6.879779 0.000000 0.000000\n0.000000 7.069218 0.000000\n0.000000 0.000000 13.511699\nRb O\n16 8\ndirect\n0.000974 0.261226 0.023924 Rb\n0.500974 0.238774 0.023924 Rb\n0.852000 0.881964 0.204135 Rb\n0.352000 0.618036 0.204135 Rb\n0.352000 0.118036 0.295865 Rb\n0.852000 0.381964 0.295865 Rb\n0.000974 0.761226 0.476076 Rb\n0.500974 0.738774 0.476076 Rb\n0.499026 0.261226 0.523924 Rb\n0.999026 0.238774 0.523924 Rb\n0.648000 0.881964 0.704135 Rb\n0.148000 0.618036 0.704135 Rb\n0.648000 0.381964 0.795865 Rb\n0.148000 0.118036 0.795865 Rb\n0.499026 0.761226 0.976076 Rb\n0.999026 0.738774 0.976076 Rb\n0.230025 0.960370 0.114006 O\n0.730025 0.539630 0.114006 O\n0.730025 0.039630 0.385994 O\n0.230025 0.460370 0.385994 O\n0.269975 0.960370 0.614006 O\n0.769975 0.539630 0.614006 O\n0.269975 0.460370 0.885994 O\n0.769975 0.039630 0.885994 O\n",
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{
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"density": 1.4030021490669018,
"density_atomic": 0.04219141230767247,
"volume": 568.8361371974179,
"volume_molar": 14.273380364906343,
"formula_full": "C4 S8 N8 O4",
"formula_reduced": "CS2N2O",
"formula_anonymous": "ABC2D2",
"energy": -157.859737,
"energy_per_atom": -6.5774890416666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.223737,
"band_gap": 2.5607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.632000Z",
"spacegroup": 19
},
{
"id": "mp-1197139",
"created_at": "2022-09-04T14:47:16.424520Z",
"structure_string": "Pu3 Cd33\n1.0\n9.520646 0.000000 0.000000\n0.000000 9.520646 0.000000\n0.000000 0.000000 9.520646\nPu Cd\n3 33\ndirect\n0.500000 0.000000 0.000000 Pu\n0.000000 0.000000 0.500000 Pu\n0.000000 0.500000 0.000000 Pu\n0.500000 0.500000 0.500000 Cd\n0.155123 0.155123 0.844877 Cd\n0.155123 0.844877 0.155123 Cd\n0.844877 0.155123 0.155123 Cd\n0.844877 0.844877 0.844877 Cd\n0.844877 0.844877 0.155123 Cd\n0.844877 0.155123 0.844877 Cd\n0.155123 0.844877 0.844877 Cd\n0.155123 0.155123 0.155123 Cd\n0.000000 0.345034 0.654966 Cd\n0.345034 0.345034 0.000000 Cd\n0.345034 0.000000 0.654966 Cd\n0.000000 0.654966 0.345034 Cd\n0.345034 0.654966 0.000000 Cd\n0.345034 0.000000 0.345034 Cd\n0.000000 0.345034 0.345034 Cd\n0.654966 0.345034 0.000000 Cd\n0.654966 0.000000 0.345034 Cd\n0.000000 0.654966 0.654966 Cd\n0.654966 0.654966 0.000000 Cd\n0.654966 0.000000 0.654966 Cd\n0.500000 0.266337 0.733663 Cd\n0.266337 0.266337 0.500000 Cd\n0.266337 0.500000 0.733663 Cd\n0.500000 0.733663 0.266337 Cd\n0.266337 0.733663 0.500000 Cd\n0.266337 0.500000 0.266337 Cd\n0.500000 0.266337 0.266337 Cd\n0.733663 0.266337 0.500000 Cd\n0.733663 0.500000 0.266337 Cd\n0.500000 0.733663 0.733663 Cd\n0.733663 0.733663 0.500000 Cd\n0.733663 0.500000 0.733663 Cd\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Pu",
"Cd"
],
"chemical_system": "Cd-Pu",
"density": 8.54644834278686,
"density_atomic": 0.04171605666068964,
"volume": 862.9770616340143,
"volume_molar": 14.436025938364526,
"formula_full": "Pu3 Cd33",
"formula_reduced": "PuCd11",
"formula_anonymous": "AB11",
"energy": -74.97708457000002,
"energy_per_atom": -2.0826967936111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.97708457000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1213069,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.175000Z",
"spacegroup": 221
}
]
}