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{
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"elements": [
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{
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"elements": [
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"chemical_system": "Br-Se",
"density": 3.351731375743245,
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"volume": 3159.4466014742425,
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"formula_full": "Se16 Br64",
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"updated_at": "2021-11-28T01:36:24.908000Z",
"spacegroup": 159
},
{
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{
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{
"id": "mp-667373",
"created_at": "2022-09-04T14:42:40.213102Z",
"structure_string": "Si56 O112\n1.0\n8.550157 0.000000 0.000000\n0.000000 12.567605 0.000000\n0.000000 0.000000 29.319167\nSi O\n56 112\ndirect\n0.188960 0.722724 0.298813 Si\n0.311587 0.035987 0.700500 Si\n0.311040 0.722724 0.201187 Si\n0.188413 0.964013 0.200500 Si\n0.814469 0.961315 0.607666 Si\n0.682221 0.793340 0.538007 Si\n0.311587 0.964013 0.299500 Si\n0.814005 0.439984 0.453319 Si\n0.185531 0.038685 0.392334 Si\n0.184374 0.383107 0.888954 Si\n0.685531 0.038685 0.107666 Si\n0.185995 0.439984 0.453319 Si\n0.314469 0.038685 0.107666 Si\n0.811587 0.964013 0.200500 Si\n0.688960 0.722724 0.201187 Si\n0.682148 0.185622 0.940924 Si\n0.811040 0.277276 0.701187 Si\n0.685531 0.961315 0.892334 Si\n0.682148 0.814378 0.059076 Si\n0.815626 0.616893 0.111046 Si\n0.817852 0.814378 0.440924 Si\n0.315626 0.616893 0.388954 Si\n0.182148 0.814378 0.440924 Si\n0.817852 0.185622 0.559076 Si\n0.817779 0.206660 0.038007 Si\n0.314005 0.439984 0.046681 Si\n0.685995 0.439984 0.046681 Si\n0.182148 0.185622 0.559076 Si\n0.188413 0.035987 0.799500 Si\n0.188960 0.277276 0.701187 Si\n0.182221 0.793340 0.961993 Si\n0.814469 0.038685 0.392334 Si\n0.185531 0.961315 0.607666 Si\n0.815626 0.383107 0.888954 Si\n0.314005 0.560016 0.953319 Si\n0.685995 0.560016 0.953319 Si\n0.315626 0.383107 0.611046 Si\n0.185995 0.560016 0.546681 Si\n0.314469 0.961315 0.892334 Si\n0.814005 0.560016 0.546681 Si\n0.317779 0.793340 0.538007 Si\n0.817779 0.793340 0.961993 Si\n0.317779 0.206660 0.461993 Si\n0.317852 0.814378 0.059076 Si\n0.682221 0.206660 0.461993 Si\n0.688413 0.964013 0.299500 Si\n0.684374 0.383107 0.611046 Si\n0.184374 0.616893 0.111046 Si\n0.182221 0.206660 0.038007 Si\n0.311040 0.277276 0.798813 Si\n0.317852 0.185622 0.940924 Si\n0.811587 0.035987 0.799500 Si\n0.684374 0.616893 0.388954 Si\n0.688960 0.277276 0.798813 Si\n0.811040 0.722724 0.298813 Si\n0.688413 0.035987 0.700500 Si\n0.000000 0.026553 0.801594 O\n0.000000 0.730016 0.298447 O\n0.281801 0.329457 0.448329 O\n0.740138 0.500000 0.000000 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O\n0.500000 0.062803 0.103267 O\n0.707841 0.829869 0.004587 O\n0.706670 0.280939 0.577509 O\n0.500000 0.194849 0.476708 O\n0.276467 0.485250 0.909530 O\n0.718199 0.670543 0.551671 O\n0.750000 0.004676 0.250000 O\n0.772798 0.076264 0.585251 O\n0.760678 0.840661 0.192116 O\n0.206670 0.280939 0.922491 O\n0.723533 0.514750 0.090470 O\n0.500000 0.973447 0.301594 O\n0.792159 0.829869 0.495413 O\n0.281801 0.670543 0.551671 O\n0.782552 0.130878 0.081565 O\n0.739322 0.159339 0.692116 O\n0.500000 0.589032 0.384867 O\n0.218199 0.329457 0.051671 O\n0.745435 0.357397 0.838679 O\n0.764728 0.038580 0.338777 O\n0.754565 0.642603 0.338679 O\n0.500000 0.026553 0.698406 O\n0.793330 0.280939 0.922491 O\n0.250000 0.995324 0.750000 O\n0.500000 0.937197 0.896733 O\n0.707841 0.170131 0.995413 O\n0.793330 0.719061 0.077509 O\n0.500000 0.414358 0.044814 O\n0.500000 0.216475 0.931113 O\n0.207841 0.829869 0.495413 O\n0.206670 0.719061 0.077509 O\n0.772798 0.923736 0.414749 O\n0.293330 0.719061 0.422491 O\n0.245435 0.357397 0.661321 O\n0.735272 0.961420 0.838777 O\n0.760678 0.159339 0.807884 O\n0.500000 0.585642 0.955186 O\n0.500000 0.269984 0.798447 O\n0.218199 0.670543 0.948329 O\n0.292159 0.170131 0.995413 O\n0.239322 0.159339 0.807884 O\n0.235272 0.961420 0.661223 O\n0.260678 0.159339 0.692116 O\n0.717448 0.130878 0.418435 O\n0.717448 0.869122 0.581565 O\n0.000000 0.973447 0.198406 O\n0.776467 0.485250 0.590470 O\n0.207841 0.170131 0.504587 O\n0.260678 0.840661 0.307884 O\n0.735272 0.038580 0.161223 O\n0.227202 0.076264 0.585251 O\n0.000000 0.269984 0.701553 O\n0.000000 0.585642 0.544814 O\n0.000000 0.194849 0.023292 O\n0.227202 0.923736 0.414749 O\n0.792159 0.170131 0.504587 O\n0.500000 0.730016 0.201553 O\n0.272798 0.076264 0.914749 O\n0.776467 0.514750 0.409530 O\n0.750000 0.677310 0.250000 O\n0.727202 0.923736 0.085251 O\n0.723533 0.485250 0.909530 O\n0.223533 0.514750 0.409530 O\n0.250000 0.004676 0.250000 O\n0.745435 0.642603 0.161321 O\n0.282552 0.130878 0.418435 O\n0.000000 0.216475 0.568887 O\n0.764728 0.961420 0.661223 O\n0.264728 0.038580 0.161223 O\n0.217448 0.869122 0.918435 O\n0.750000 0.995324 0.750000 O\n0.000000 0.783525 0.431113 O\n0.000000 0.937197 0.603267 O\n0.240138 0.500000 0.500000 O\n0.781801 0.670543 0.948329 O\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7734538495981673,
"density_atomic": 0.05332502193086118,
"volume": 3150.490968720486,
"volume_molar": 11.293273855204479,
"formula_full": "Si56 O112",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1405.02265557,
"energy_per_atom": -8.363230092678572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1328.07865557,
"band_gap": 5.5745,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.37e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.293000Z",
"spacegroup": 53
}
]
}