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{
"id": "mp-705007",
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{
"id": "mp-1045705",
"created_at": "2022-09-04T14:41:59.821416Z",
"structure_string": "Zn8 Sb8 As16 Se8 O56\n1.0\n-8.963661 8.963661 5.303993\n8.963661 -8.963661 5.303993\n8.963661 8.963661 -5.303993\nZn Sb As Se O\n8 8 16 8 56\ndirect\n0.196221 0.793457 0.135516 Zn\n0.043457 0.407941 0.097236 Zn\n0.939295 0.803779 0.597236 Zn\n0.206543 0.342059 0.402764 Zn\n0.053779 0.956543 0.364484 Zn\n0.592059 0.689295 0.635516 Zn\n0.310705 0.946221 0.902764 Zn\n0.657941 0.060705 0.864484 Zn\n0.503345 0.510471 0.364970 Sb\n0.145502 0.138376 0.635030 Sb\n0.746655 0.239529 0.135030 Sb\n0.861624 0.496655 0.007126 Sb\n0.104498 0.611624 0.864970 Sb\n0.388376 0.253345 0.492874 Sb\n0.489529 0.854498 0.992874 Sb\n0.760471 0.895502 0.507126 Sb\n0.717891 0.799511 0.216882 As\n0.120190 0.583565 0.339152 As\n0.005587 0.968962 0.839152 As\n0.751009 0.467891 0.418380 As\n0.031038 0.870190 0.036625 As\n0.582630 0.501009 0.783118 As\n0.200489 0.417370 0.918380 As\n0.218962 0.879810 0.463375 As\n0.049511 0.332630 0.581620 As\n0.667370 0.248991 0.716882 As\n0.129810 0.166435 0.160848 As\n0.833565 0.994413 0.963375 As\n0.532109 0.950489 0.283118 As\n0.244413 0.781038 0.660848 As\n0.416435 0.755587 0.536625 As\n0.498991 0.282109 0.081620 As\n0.858984 0.606783 0.239401 Se\n0.367382 0.619583 0.760599 Se\n0.380417 0.141016 0.747798 Se\n0.856783 0.117382 0.247798 Se\n0.869583 0.608984 0.752201 Se\n0.391016 0.143217 0.260599 Se\n0.393217 0.632618 0.252202 Se\n0.882618 0.130417 0.739401 Se\n0.424035 0.664297 0.614393 O\n0.844925 0.891174 0.874834 O\n0.156688 0.004745 0.655272 O\n0.725960 0.200157 0.794689 O\n0.254745 0.099472 0.348057 O\n0.498584 0.843312 0.848057 O\n0.568194 0.681388 0.276219 O\n0.844532 0.818729 0.294689 O\n0.387917 0.388760 0.454788 O\n0.181271 0.475960 0.025803 O\n0.611240 0.066028 0.999157 O\n0.799843 0.594532 0.525803 O\n0.405075 0.858826 0.625166 O\n0.751416 0.906688 0.651943 O\n0.059642 0.174035 0.259738 O\n0.669768 0.482919 0.699129 O\n0.233659 0.779909 0.374834 O\n0.844831 0.458025 0.776219 O\n0.190358 0.575965 0.240262 O\n0.825965 0.085703 0.885607 O\n0.318612 0.594831 0.886806 O\n0.016341 0.970091 0.125166 O\n0.524040 0.549843 0.705311 O\n0.200096 0.940358 0.114393 O\n0.466210 0.779361 0.199129 O\n0.638760 0.683972 0.500843 O\n0.933972 0.933129 0.545212 O\n0.732919 0.533790 0.313151 O\n0.066871 0.612083 0.000843 O\n0.220091 0.594925 0.453750 O\n0.862083 0.361240 0.045212 O\n0.931388 0.155169 0.613194 O\n0.517081 0.216210 0.186849 O\n0.141174 0.766341 0.546249 O\n0.450157 0.155468 0.974197 O\n0.708025 0.431806 0.113194 O\n0.093312 0.745255 0.844728 O\n0.029361 0.330232 0.813151 O\n0.220639 0.419768 0.686849 O\n0.900528 0.248584 0.155272 O\n0.681806 0.068612 0.223781 O\n0.349472 0.501416 0.344728 O\n0.183129 0.137917 0.499157 O\n0.541975 0.318194 0.386806 O\n0.580232 0.267081 0.800871 O\n0.049904 0.809642 0.385607 O\n0.783790 0.970639 0.300871 O\n0.108826 0.983659 0.953751 O\n0.405468 0.931271 0.205311 O\n0.405169 0.291975 0.723781 O\n0.914297 0.799904 0.740262 O\n0.335703 0.950096 0.759738 O\n0.995255 0.650528 0.151943 O\n0.029909 0.155075 0.046249 O\n0.316028 0.816871 0.954788 O\n0.068729 0.274040 0.474197 O\n",
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{
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{
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{
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"id": "mp-1199170",
"created_at": "2022-09-04T14:47:57.747772Z",
"structure_string": "Sr8 V8 Se12 O52\n1.0\n9.936603 0.000000 0.000000\n0.000000 8.578452 0.000000\n0.000000 1.810806 14.952377\nSr V Se O\n8 8 12 52\ndirect\n0.682679 0.856518 0.041099 Sr\n0.182679 0.643482 0.958901 Sr\n0.317321 0.143482 0.958901 Sr\n0.817321 0.356518 0.041099 Sr\n0.779764 0.905779 0.353518 Sr\n0.279764 0.594221 0.646482 Sr\n0.220236 0.094221 0.646482 Sr\n0.720236 0.405779 0.353518 Sr\n0.007711 0.958799 0.134354 V\n0.507711 0.541201 0.865646 V\n0.992289 0.041201 0.865646 V\n0.492289 0.458799 0.134354 V\n0.552843 0.904136 0.583553 V\n0.052843 0.595864 0.416447 V\n0.447157 0.095864 0.416447 V\n0.947157 0.404136 0.583553 V\n0.457503 0.903070 0.788608 Se\n0.957503 0.596930 0.211392 Se\n0.542497 0.096930 0.211392 Se\n0.042497 0.403070 0.788608 Se\n0.457776 0.702942 0.419186 Se\n0.957777 0.797058 0.580814 Se\n0.542224 0.297058 0.580814 Se\n0.042224 0.202942 0.419186 Se\n0.324172 0.791018 0.145942 Se\n0.824172 0.708982 0.854058 Se\n0.675828 0.208982 0.854058 Se\n0.175828 0.291018 0.145942 Se\n0.981361 0.990987 0.239029 O\n0.481361 0.509013 0.760971 O\n0.018639 0.009013 0.760971 O\n0.518639 0.490987 0.239029 O\n0.893104 0.062782 0.068099 O\n0.393104 0.437218 0.931901 O\n0.106896 0.937218 0.931901 O\n0.606896 0.562782 0.068099 O\n0.338642 0.604558 0.108197 O\n0.838642 0.895442 0.891803 O\n0.661358 0.395442 0.891803 O\n0.161358 0.104558 0.108197 O\n0.401203 0.738021 0.864263 O\n0.901203 0.761979 0.135737 O\n0.598797 0.261979 0.135737 O\n0.098797 0.238021 0.864263 O\n0.156741 0.804651 0.110676 O\n0.656741 0.695349 0.889324 O\n0.843259 0.195349 0.889324 O\n0.343259 0.304651 0.110676 O\n0.665687 0.810468 0.650001 O\n0.165687 0.689532 0.349999 O\n0.334313 0.189532 0.349999 O\n0.834313 0.310468 0.650001 O\n0.631763 0.967556 0.484624 O\n0.131763 0.532444 0.515376 O\n0.368237 0.032444 0.515376 O\n0.868237 0.467556 0.484624 O\n0.445906 0.894744 0.364652 O\n0.945906 0.605256 0.635348 O\n0.554094 0.105256 0.635348 O\n0.054094 0.394744 0.364652 O\n0.457054 0.727502 0.535028 O\n0.957054 0.772498 0.464972 O\n0.542946 0.272498 0.464972 O\n0.042946 0.227502 0.535028 O\n0.393393 0.853574 0.687497 O\n0.893393 0.646426 0.312503 O\n0.606607 0.146426 0.312503 O\n0.106607 0.353574 0.687497 O\n0.342604 0.040228 0.809426 O\n0.842604 0.459772 0.190574 O\n0.657396 0.959772 0.190574 O\n0.157396 0.540228 0.809426 O\n0.409984 0.902458 0.063058 O\n0.909984 0.597542 0.936942 O\n0.590016 0.097542 0.936942 O\n0.090016 0.402458 0.063058 O\n0.620739 0.663951 0.398018 O\n0.120739 0.836049 0.601982 O\n0.379261 0.336049 0.601982 O\n0.879261 0.163951 0.398018 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"V",
"Se",
"O"
],
"chemical_system": "O-Se-Sr-V",
"density": 3.762584796542578,
"density_atomic": 0.0627672186021341,
"volume": 1274.5506616614675,
"volume_molar": 9.594404362845617,
"formula_full": "Sr8 V8 Se12 O52",
"formula_reduced": "Sr2V2Se3O13",
"formula_anonymous": "A2B2C3D13",
"energy": -558.46510612,
"energy_per_atom": -6.9808138264999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.14110612,
"band_gap": 2.6038,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024744,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.700000Z",
"spacegroup": 14
}
]
}