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{
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:38:24.894000Z",
"spacegroup": 166
},
{
"id": "mp-1201505",
"created_at": "2022-09-04T14:40:04.176850Z",
"structure_string": "Re24 Se32 O24\n1.0\n12.814484 0.000000 0.000000\n0.000000 12.814484 0.000000\n0.000000 0.000000 12.814484\nRe Se O\n24 32 24\ndirect\n0.453228 0.061009 0.310768 Re\n0.546772 0.561009 0.189232 Re\n0.046772 0.938991 0.810768 Re\n0.953228 0.438991 0.689232 Re\n0.310768 0.453228 0.061009 Re\n0.189232 0.546772 0.561009 Re\n0.810768 0.046772 0.938991 Re\n0.689232 0.953228 0.438991 Re\n0.061009 0.310768 0.453228 Re\n0.561009 0.189232 0.546772 Re\n0.938991 0.810768 0.046772 Re\n0.438991 0.689232 0.953228 Re\n0.546772 0.938991 0.689232 Re\n0.453228 0.438991 0.810768 Re\n0.953228 0.061009 0.189232 Re\n0.046772 0.561009 0.310768 Re\n0.689232 0.546772 0.938991 Re\n0.810768 0.453228 0.438991 Re\n0.189232 0.953228 0.061009 Re\n0.310768 0.046772 0.561009 Re\n0.938991 0.689232 0.546772 Re\n0.438991 0.810768 0.453228 Re\n0.061009 0.189232 0.953228 Re\n0.561009 0.310768 0.046772 Re\n0.311922 0.947463 0.389617 Se\n0.688078 0.447463 0.110383 Se\n0.188078 0.052537 0.889617 Se\n0.811922 0.552537 0.610383 Se\n0.389617 0.311922 0.947463 Se\n0.110383 0.688078 0.447463 Se\n0.889617 0.188078 0.052537 Se\n0.610383 0.811922 0.552537 Se\n0.947463 0.389617 0.311922 Se\n0.447463 0.110383 0.688078 Se\n0.052537 0.889617 0.188078 Se\n0.552537 0.610383 0.811922 Se\n0.688078 0.052537 0.610383 Se\n0.311922 0.552537 0.889617 Se\n0.811922 0.947463 0.110383 Se\n0.188078 0.447463 0.389617 Se\n0.610383 0.688078 0.052537 Se\n0.889617 0.311922 0.552537 Se\n0.110383 0.811922 0.947463 Se\n0.389617 0.188078 0.447463 Se\n0.052537 0.610383 0.688078 Se\n0.552537 0.889617 0.311922 Se\n0.947463 0.110383 0.811922 Se\n0.447463 0.389617 0.188078 Se\n0.629366 0.129366 0.370634 Se\n0.370634 0.629366 0.129366 Se\n0.870634 0.870634 0.870634 Se\n0.129366 0.370634 0.629366 Se\n0.370634 0.870634 0.629366 Se\n0.629366 0.370634 0.870634 Se\n0.129366 0.129366 0.129366 Se\n0.870634 0.629366 0.370634 Se\n0.418872 0.101936 0.189345 O\n0.581128 0.601936 0.310655 O\n0.081128 0.898064 0.689345 O\n0.918872 0.398064 0.810655 O\n0.189345 0.418872 0.101936 O\n0.310655 0.581128 0.601936 O\n0.689345 0.081128 0.898064 O\n0.810655 0.918872 0.398064 O\n0.101936 0.189345 0.418872 O\n0.601936 0.310655 0.581128 O\n0.898064 0.689345 0.081128 O\n0.398064 0.810655 0.918872 O\n0.581128 0.898064 0.810655 O\n0.418872 0.398064 0.689345 O\n0.918872 0.101936 0.310655 O\n0.081128 0.601936 0.189345 O\n0.810655 0.581128 0.898064 O\n0.689345 0.418872 0.398064 O\n0.310655 0.918872 0.101936 O\n0.189345 0.081128 0.601936 O\n0.898064 0.810655 0.581128 O\n0.398064 0.689345 0.418872 O\n0.101936 0.310655 0.918872 O\n0.601936 0.189345 0.081128 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
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"Se",
"O"
],
"chemical_system": "O-Re-Se",
"density": 5.823483932447615,
"density_atomic": 0.038017768121253764,
"volume": 2104.2792345107746,
"volume_molar": 15.840332185711167,
"formula_full": "Re24 Se32 O24",
"formula_reduced": "Re3Se4O3",
"formula_anonymous": "A3B3C4",
"energy": -604.10190996,
"energy_per_atom": -7.5512738745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -572.50990996,
"band_gap": 1.0264,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.857000Z",
"spacegroup": 205
},
{
"id": "mp-1197587",
"created_at": "2022-09-04T14:40:32.649309Z",
"structure_string": "Sr2 Re6 Se8 O22\n1.0\n9.031206 0.000000 0.000000\n3.695625 9.003040 0.000000\n2.112303 3.666056 10.742754\nSr Re Se O\n2 6 8 22\ndirect\n0.951941 0.304248 0.947263 Sr\n0.048059 0.695752 0.052737 Sr\n0.732592 0.503759 0.652145 Re\n0.267408 0.496241 0.347855 Re\n0.668441 0.597212 0.295781 Re\n0.331559 0.402788 0.704219 Re\n0.322690 0.781872 0.475175 Re\n0.677310 0.218128 0.524825 Re\n0.848110 0.385993 0.460836 Se\n0.151890 0.614007 0.539164 Se\n0.376852 0.739400 0.269213 Se\n0.623148 0.260600 0.730787 Se\n0.410278 0.626127 0.694531 Se\n0.589722 0.373873 0.305469 Se\n0.618980 0.745649 0.441641 Se\n0.381020 0.254351 0.558359 Se\n0.732742 0.654069 0.698084 O\n0.267258 0.345931 0.301916 O\n0.775818 0.665809 0.163229 O\n0.224182 0.334191 0.836771 O\n0.210931 0.971173 0.462598 O\n0.789069 0.028827 0.537402 O\n0.569768 0.502019 0.988933 O\n0.430232 0.497981 0.011067 O\n0.030960 0.445020 0.054957 O\n0.969040 0.554980 0.945043 O\n0.772703 0.091662 0.069586 O\n0.227297 0.908338 0.930414 O\n0.204102 0.101184 0.100844 O\n0.795898 0.898816 0.899156 O\n0.904118 0.345031 0.722494 O\n0.095882 0.654969 0.277506 O\n0.843339 0.152541 0.133936 O\n0.156661 0.847459 0.866064 O\n0.286105 0.144464 0.145966 O\n0.713895 0.855536 0.854034 O\n0.629239 0.087439 0.113956 O\n0.370761 0.912561 0.886044 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Sr",
"Re",
"Se",
"O"
],
"chemical_system": "O-Re-Se-Sr",
"density": 4.327122482189943,
"density_atomic": 0.043504385387085454,
"volume": 873.4751603060351,
"volume_molar": 13.842606225596075,
"formula_full": "Sr2 Re6 Se8 O22",
"formula_reduced": "SrRe3Se4O11",
"formula_anonymous": "AB3C4D11",
"energy": -241.00135899,
"energy_per_atom": -6.342141026052632,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -237.22535899,
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"total_magnetization": 8.0,
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"updated_at": "2021-11-28T01:35:05.520000Z",
"spacegroup": 2
}
]
}