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{
"id": "mp-1203613",
"created_at": "2022-09-04T14:39:29.464892Z",
"structure_string": "Cs12 As4 Se16 O4\n1.0\n10.468106 0.000000 0.000000\n0.000000 10.550015 0.000000\n-10.245415 0.000000 12.117625\nCs As Se O\n12 4 16 4\ndirect\n0.836663 0.825745 0.749659 Cs\n0.836663 0.674255 0.249659 Cs\n0.163337 0.174255 0.250341 Cs\n0.163337 0.325745 0.750341 Cs\n0.259389 0.074732 0.544487 Cs\n0.259389 0.425268 0.044487 Cs\n0.740611 0.925268 0.455513 Cs\n0.740611 0.574732 0.955513 Cs\n0.641691 0.039087 0.957279 Cs\n0.641691 0.460913 0.457279 Cs\n0.358309 0.960913 0.042721 Cs\n0.358309 0.539087 0.542721 Cs\n0.259736 0.784171 0.733884 As\n0.259736 0.715829 0.233884 As\n0.740264 0.215829 0.266116 As\n0.740264 0.284171 0.766116 As\n0.482589 0.807902 0.735308 Se\n0.482589 0.692098 0.235308 Se\n0.517411 0.192098 0.264692 Se\n0.517411 0.307902 0.764692 Se\n0.158635 0.984152 0.732105 Se\n0.158635 0.515848 0.232105 Se\n0.841365 0.015848 0.267895 Se\n0.841365 0.484152 0.767895 Se\n0.051813 0.650595 0.593516 Se\n0.051813 0.849405 0.093516 Se\n0.948187 0.349405 0.406484 Se\n0.948187 0.150595 0.906484 Se\n0.365907 0.675034 0.906542 Se\n0.365907 0.824966 0.406542 Se\n0.634093 0.324966 0.093458 Se\n0.634093 0.175034 0.593458 Se\n0.557480 0.750410 0.012324 O\n0.557480 0.749590 0.512324 O\n0.442520 0.249590 0.987676 O\n0.442520 0.250410 0.487676 O\n",
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"spacegroup": 14
},
{
"id": "mp-1147593",
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"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.271574 0.000000 0.000000\n0.014084 11.617927 0.000000\n0.011351 0.025133 23.197669\nLi Zn P S\n24 12 16 64\ndirect\n0.748254 0.000930 0.129734 Li\n0.250208 0.245559 0.246619 Li\n0.246093 0.259631 0.003928 Li\n0.252650 0.743045 0.008282 Li\n0.502756 0.501859 0.748633 Li\n0.500347 0.000050 0.749062 Li\n0.499778 0.500674 0.499650 Li\n0.504291 0.999278 0.500741 Li\n0.002114 0.251055 0.624641 Li\n0.001195 0.750576 0.624330 Li\n0.503646 0.503480 0.250064 Li\n0.500360 0.998208 0.251147 Li\n0.997960 0.248631 0.376906 Li\n0.003822 0.749503 0.375272 Li\n0.515308 0.498092 0.001858 Li\n0.501223 0.998719 0.997748 Li\n0.985464 0.251540 0.125717 Li\n0.997255 0.744480 0.126903 Li\n0.997832 0.251883 0.873695 Li\n0.996402 0.751575 0.872129 Li\n0.499710 0.748738 0.127408 Li\n0.508154 0.253225 0.124092 Li\n0.000446 0.997293 0.252509 Li\n0.984662 0.500564 0.999972 Li\n0.506601 0.750104 0.875107 Zn\n0.507228 0.250802 0.873299 Zn\n0.499408 0.749047 0.624107 Zn\n0.498864 0.249634 0.624641 Zn\n0.000801 0.500009 0.749982 Zn\n0.999208 0.999107 0.748724 Zn\n0.499934 0.751046 0.374034 Zn\n0.506670 0.247619 0.376032 Zn\n0.999399 0.499652 0.499503 Zn\n0.000077 0.999348 0.499850 Zn\n0.992210 0.501705 0.249264 Zn\n0.993532 0.002242 0.999687 Zn\n0.750031 0.750696 0.749344 P\n0.750698 0.250333 0.749293 P\n0.750061 0.749437 0.500039 P\n0.750629 0.250355 0.500667 P\n0.249863 0.500231 0.624952 P\n0.250085 0.000088 0.625085 P\n0.752842 0.754487 0.253380 P\n0.747031 0.253930 0.249020 P\n0.247530 0.499228 0.374317 P\n0.254188 0.006050 0.376108 P\n0.747967 0.750074 0.997064 P\n0.751555 0.241087 0.000648 P\n0.251369 0.502216 0.124813 P\n0.246252 0.998020 0.123438 P\n0.251594 0.495775 0.875352 P\n0.249676 0.998963 0.875144 P\n0.873398 0.650121 0.946378 S\n0.866411 0.136074 0.944590 S\n0.866684 0.639678 0.697940 S\n0.866895 0.139944 0.697377 S\n0.372258 0.390698 0.822519 S\n0.365858 0.889214 0.823740 S\n0.864983 0.638588 0.447924 S\n0.862893 0.137895 0.448684 S\n0.364450 0.388966 0.572948 S\n0.364633 0.889153 0.572931 S\n0.858724 0.639993 0.198860 S\n0.869200 0.142617 0.199449 S\n0.370740 0.387891 0.323173 S\n0.364414 0.892380 0.323829 S\n0.368805 0.393374 0.072238 S\n0.372439 0.895348 0.071328 S\n0.634926 0.353669 0.693858 S\n0.634211 0.853637 0.693666 S\n0.637618 0.355270 0.444970 S\n0.633599 0.852785 0.445027 S\n0.134207 0.103593 0.569818 S\n0.134962 0.603632 0.569189 S\n0.628687 0.356955 0.197505 S\n0.632749 0.855515 0.197808 S\n0.134609 0.108261 0.322015 S\n0.135033 0.602367 0.318362 S\n0.633057 0.347115 0.945838 S\n0.633288 0.859464 0.942726 S\n0.125690 0.108936 0.068690 S\n0.122865 0.601323 0.071781 S\n0.132387 0.101629 0.820453 S\n0.137620 0.601722 0.820351 S\n0.862079 0.863524 0.801347 S\n0.862807 0.362277 0.801745 S\n0.864369 0.861033 0.552132 S\n0.865879 0.361419 0.552530 S\n0.363733 0.611931 0.676997 S\n0.363723 0.111701 0.677326 S\n0.869924 0.856887 0.305292 S\n0.872150 0.357038 0.302149 S\n0.364474 0.609254 0.425732 S\n0.371801 0.112472 0.429529 S\n0.868179 0.860856 0.051552 S\n0.864605 0.350690 0.050519 S\n0.365664 0.604370 0.177418 S\n0.370931 0.105033 0.173790 S\n0.373065 0.607413 0.927479 S\n0.368000 0.111788 0.926354 S\n0.636629 0.645871 0.805092 S\n0.637835 0.144209 0.804756 S\n0.636498 0.644598 0.556073 S\n0.636377 0.146191 0.556587 S\n0.136156 0.395910 0.681010 S\n0.136921 0.894992 0.681050 S\n0.630231 0.647245 0.305428 S\n0.635182 0.146189 0.305193 S\n0.135590 0.394664 0.430596 S\n0.137348 0.900105 0.430560 S\n0.631568 0.651946 0.051810 S\n0.627320 0.137823 0.052616 S\n0.124314 0.394808 0.178108 S\n0.120780 0.899610 0.174124 S\n0.130244 0.395887 0.929249 S\n0.132093 0.894594 0.930957 S\n",
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"elements": [
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"formula_full": "Li24 Zn12 P16 S64",
"formula_reduced": "Li6Zn3(PS4)4",
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{
"id": "mp-697981",
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"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
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"formula_full": "Cd12 H8 C4 Se4 O32",
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{
"id": "mp-773129",
"created_at": "2022-09-04T14:39:29.350822Z",
"structure_string": "Li4 Sn8 P12 O48\n1.0\n8.759740 0.000000 0.000000\n0.000000 8.878110 0.000000\n0.000000 0.000000 12.321498\nLi Sn P O\n4 8 12 48\ndirect\n0.965501 0.780365 0.073250 Li\n0.534499 0.280365 0.073250 Li\n0.034499 0.280365 0.926750 Li\n0.465501 0.780365 0.926750 Li\n0.000796 0.539202 0.626840 Sn\n0.499204 0.039202 0.626840 Sn\n0.500796 0.539202 0.373160 Sn\n0.999204 0.039202 0.373160 Sn\n0.002381 0.458758 0.139907 Sn\n0.497619 0.958758 0.139907 Sn\n0.997619 0.958758 0.860093 Sn\n0.502381 0.458758 0.860093 Sn\n0.792080 0.251463 0.748892 P\n0.707920 0.751463 0.748892 P\n0.351826 0.392331 0.600866 P\n0.851826 0.392331 0.399134 P\n0.648174 0.892331 0.399134 P\n0.207920 0.751463 0.251108 P\n0.292080 0.251463 0.251108 P\n0.855143 0.105079 0.102138 P\n0.644857 0.605079 0.102138 P\n0.144857 0.605079 0.897862 P\n0.355143 0.105079 0.897862 P\n0.148174 0.892331 0.600866 P\n0.398544 0.430450 0.719121 O\n0.101456 0.930450 0.719121 O\n0.606494 0.847631 0.677209 O\n0.893506 0.347631 0.677209 O\n0.804655 0.646080 0.680289 O\n0.695345 0.146080 0.680289 O\n0.176686 0.397067 0.592827 O\n0.323314 0.897067 0.592827 O\n0.097313 0.731754 0.570729 O\n0.402687 0.231753 0.570729 O\n0.075630 0.012246 0.527280 O\n0.424370 0.512246 0.527280 O\n0.575630 0.012246 0.472720 O\n0.924370 0.512246 0.472720 O\n0.597313 0.731754 0.429271 O\n0.902687 0.231753 0.429271 O\n0.823314 0.897067 0.407173 O\n0.676686 0.397067 0.407173 O\n0.304655 0.646080 0.319711 O\n0.195345 0.146080 0.319711 O\n0.393506 0.347631 0.322791 O\n0.106494 0.847631 0.322791 O\n0.898544 0.430450 0.280879 O\n0.601456 0.930450 0.280879 O\n0.905321 0.067630 0.216183 O\n0.594679 0.567630 0.216183 O\n0.098677 0.664387 0.171040 O\n0.401323 0.164387 0.171040 O\n0.196843 0.347630 0.170542 O\n0.303157 0.847630 0.170542 O\n0.822669 0.604646 0.090010 O\n0.677331 0.104646 0.090010 O\n0.910232 0.264503 0.064449 O\n0.589768 0.764503 0.064449 O\n0.923139 0.983577 0.023751 O\n0.576861 0.483577 0.023751 O\n0.076861 0.483577 0.976249 O\n0.423139 0.983577 0.976249 O\n0.089768 0.764503 0.935551 O\n0.410232 0.264503 0.935551 O\n0.177331 0.104646 0.909990 O\n0.322669 0.604646 0.909990 O\n0.803157 0.847630 0.829458 O\n0.696843 0.347630 0.829458 O\n0.901323 0.164387 0.828960 O\n0.598677 0.664387 0.828960 O\n0.094679 0.567630 0.783817 O\n0.405321 0.067630 0.783817 O\n",
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"formula_full": "Li4 Sn8 P12 O48",
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{
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"structure_string": "As16 Se12\n1.0\n8.563204 0.000000 0.000000\n0.000000 9.930421 0.000000\n0.000000 0.000000 11.010706\nAs Se\n16 12\ndirect\n0.250000 0.009820 0.926211 As\n0.250000 0.509820 0.573789 As\n0.750000 0.990180 0.073789 As\n0.750000 0.490180 0.426211 As\n0.250000 0.160188 0.442299 As\n0.250000 0.660188 0.057701 As\n0.750000 0.839812 0.557701 As\n0.750000 0.339812 0.942299 As\n0.102439 0.354608 0.712467 As\n0.397561 0.854608 0.787533 As\n0.602439 0.645392 0.287533 As\n0.897561 0.145392 0.212467 As\n0.897561 0.645392 0.287533 As\n0.602439 0.145392 0.212467 As\n0.397561 0.354608 0.712467 As\n0.102439 0.854608 0.787533 As\n0.038056 0.167849 0.586289 Se\n0.461944 0.667849 0.913711 Se\n0.538056 0.832151 0.413711 Se\n0.961944 0.332151 0.086289 Se\n0.961944 0.832151 0.413711 Se\n0.538056 0.332151 0.086289 Se\n0.461944 0.167849 0.586289 Se\n0.038056 0.667849 0.913711 Se\n0.250000 0.394296 0.384797 Se\n0.250000 0.894296 0.115203 Se\n0.750000 0.605704 0.615203 Se\n0.750000 0.105704 0.884797 Se\n",
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{
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"chemical_system": "F-Li-Mn-O",
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"density_atomic": 0.08148334255299455,
"volume": 245.4489392969188,
"volume_molar": 7.390640309193702,
"formula_full": "Li3 Mn5 O1 F11",
"formula_reduced": "Li3Mn5OF11",
"formula_anonymous": "AB3C5D11",
"energy": -134.84005385,
"energy_per_atom": -6.7420026925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.73105385,
"band_gap": 2.0535,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.0053555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.236000Z",
"spacegroup": 1
}
]
}