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{
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"formula_full": "Li8 Co8 Si12 O36",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:40:12.509320Z",
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"spacegroup": 6
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{
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"created_at": "2022-09-04T14:39:22.772485Z",
"structure_string": "Na1 La1 Mg1 Te1 O6\n1.0\n2.797904 4.852735 0.000000\n-2.797904 4.852735 0.000000\n0.000000 3.260798 4.576075\nNa La Mg Te O\n1 1 1 1 6\ndirect\n0.751745 0.751745 0.756252 Na\n0.250963 0.250963 0.237957 La\n0.999233 0.999233 0.998980 Mg\n0.500906 0.500906 0.498983 Te\n0.216302 0.696284 0.786066 O\n0.295353 0.788616 0.221443 O\n0.788616 0.295353 0.221443 O\n0.696284 0.216302 0.786066 O\n0.739804 0.739804 0.336709 O\n0.260795 0.260795 0.656099 O\n",
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"formula_anonymous": "ABCDE6",
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{
"id": "mp-776510",
"created_at": "2022-09-04T14:45:25.793963Z",
"structure_string": "Li6 Sb6 P16 O58\n1.0\n4.927041 8.421192 0.000000\n-4.927041 8.421192 0.000000\n0.000000 0.192322 14.491699\nLi Sb P O\n6 6 16 58\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.897581 0.333913 0.450556 Li\n0.333913 0.897581 0.950556 Li\n0.666087 0.102419 0.049444 Li\n0.102419 0.666087 0.549444 Li\n0.997509 0.564306 0.758352 Sb\n0.002491 0.435694 0.241648 Sb\n0.564306 0.997509 0.258352 Sb\n0.435694 0.002491 0.741648 Sb\n0.558970 0.441030 0.750000 Sb\n0.441030 0.558970 0.250000 Sb\n0.918116 0.788231 0.159852 P\n0.788231 0.918116 0.659852 P\n0.913303 0.310730 0.657583 P\n0.672338 0.658754 0.367832 P\n0.658754 0.672338 0.867832 P\n0.780468 0.299734 0.155758 P\n0.700266 0.219532 0.344242 P\n0.310730 0.913303 0.157583 P\n0.689270 0.086697 0.842417 P\n0.299734 0.780468 0.655758 P\n0.219532 0.700266 0.844242 P\n0.327662 0.341246 0.632168 P\n0.341246 0.327662 0.132168 P\n0.086697 0.689270 0.342417 P\n0.211769 0.081884 0.340148 P\n0.081884 0.211769 0.840148 P\n0.989755 0.800264 0.257569 O\n0.015919 0.768026 0.431208 O\n0.921491 0.740935 0.665555 O\n0.800264 0.989755 0.757569 O\n0.768026 0.015919 0.931208 O\n0.740935 0.921491 0.165555 O\n0.921103 0.625370 0.159591 O\n0.801430 0.689549 0.828999 O\n0.910547 0.471052 0.670171 O\n0.004884 0.178910 0.918403 O\n0.010245 0.199736 0.742431 O\n0.917999 0.337694 0.155741 O\n0.689549 0.801430 0.328999 O\n0.625370 0.921103 0.659591 O\n0.812005 0.505592 0.321317 O\n0.680968 0.640021 0.469086 O\n0.640021 0.680968 0.969086 O\n0.678815 0.518998 0.820818 O\n0.471052 0.910547 0.170171 O\n0.505592 0.812005 0.821317 O\n0.741971 0.340723 0.665785 O\n0.795873 0.204127 0.250000 O\n0.801846 0.205940 0.423227 O\n0.794060 0.198154 0.076773 O\n0.621860 0.457912 0.161385 O\n0.518998 0.678815 0.320818 O\n0.659277 0.258029 0.834215 O\n0.457912 0.621860 0.661385 O\n0.337694 0.917999 0.655741 O\n0.821090 0.995116 0.581597 O\n0.178910 0.004884 0.418403 O\n0.199736 0.010245 0.242431 O\n0.662306 0.082001 0.344259 O\n0.542088 0.378140 0.338615 O\n0.340723 0.741971 0.165785 O\n0.481002 0.321185 0.679182 O\n0.378140 0.542088 0.838615 O\n0.205940 0.801846 0.923227 O\n0.198154 0.794060 0.576773 O\n0.204127 0.795873 0.750000 O\n0.258029 0.659277 0.334215 O\n0.494408 0.187995 0.178683 O\n0.528948 0.089453 0.829829 O\n0.321185 0.481002 0.179182 O\n0.319032 0.359979 0.530914 O\n0.359979 0.319032 0.030914 O\n0.187995 0.494408 0.678683 O\n0.374630 0.078897 0.340409 O\n0.310451 0.198570 0.671001 O\n0.082001 0.662306 0.844259 O\n0.995116 0.821090 0.081597 O\n0.089453 0.528948 0.329829 O\n0.198570 0.310451 0.171001 O\n0.078897 0.374630 0.840409 O\n0.259065 0.078509 0.834445 O\n0.231974 0.984081 0.068792 O\n0.078509 0.259065 0.334445 O\n0.984081 0.231974 0.568792 O\n",
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{
"id": "mp-1182842",
"created_at": "2022-09-04T14:45:25.838087Z",
"structure_string": "Ba4 Zn4 Se8 O24\n1.0\n5.720761 -0.647880 0.000000\n-1.860744 6.778205 0.000000\n0.000000 0.000000 26.368387\nBa Zn Se O\n4 4 8 24\ndirect\n0.594404 0.942693 0.359979 Ba\n0.594404 0.442693 0.140020 Ba\n0.405596 0.057307 0.640020 Ba\n0.405596 0.557307 0.859980 Ba\n0.788806 0.532626 0.523961 Zn\n0.211194 0.467374 0.476039 Zn\n0.211194 0.967374 0.023961 Zn\n0.788806 0.032626 0.976039 Zn\n0.852753 0.149485 0.531121 Se\n0.147247 0.350515 0.031121 Se\n0.214721 0.241444 0.378617 Se\n0.852753 0.649485 0.968879 Se\n0.785279 0.758556 0.621383 Se\n0.785279 0.258556 0.878617 Se\n0.147247 0.850515 0.468879 Se\n0.214721 0.741444 0.121383 Se\n0.533756 0.741709 0.657271 O\n0.174130 0.712165 0.524620 O\n0.825870 0.287835 0.475380 O\n0.733263 0.300383 0.569550 O\n0.266737 0.699617 0.430450 O\n0.266737 0.199617 0.069550 O\n0.466244 0.258291 0.342729 O\n0.992386 0.265237 0.339929 O\n0.733263 0.800383 0.930450 O\n0.918120 0.527562 0.889593 O\n0.007614 0.734763 0.660071 O\n0.174130 0.212165 0.975380 O\n0.918120 0.027562 0.610407 O\n0.182174 0.262964 0.529975 O\n0.533756 0.241709 0.842729 O\n0.081880 0.472438 0.110407 O\n0.825870 0.787835 0.024620 O\n0.007614 0.234763 0.839929 O\n0.182174 0.762964 0.970025 O\n0.817826 0.737036 0.470025 O\n0.817826 0.237036 0.029975 O\n0.081880 0.972438 0.389593 O\n0.992386 0.765237 0.160071 O\n0.466244 0.758291 0.157271 O\n",
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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",
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"formula_full": "Sr8 V8 Se12 O52",
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"energy": -510.91071246,
"energy_per_atom": -8.109693848571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -480.88971246,
"band_gap": 2.6041,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0015693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.999000Z",
"spacegroup": 2
}
]
}