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{
"id": "mp-1268079",
"created_at": "2022-09-04T14:47:01.161454Z",
"structure_string": "Si64 O128\n1.0\n12.958825 -0.000160 -2.882079\n-0.000290 22.011220 -0.000087\n0.014597 -0.000056 13.937509\nSi O\n64 128\ndirect\n0.573327 0.168982 0.190891 Si\n0.891624 0.668971 0.282142 Si\n0.391630 0.837723 0.782130 Si\n0.073315 0.337722 0.690875 Si\n0.617490 0.170137 0.425360 Si\n0.847459 0.670123 0.047666 Si\n0.347463 0.836561 0.547667 Si\n0.117481 0.336576 0.925354 Si\n0.681280 0.574501 0.946987 Si\n0.783646 0.074505 0.526046 Si\n0.283642 0.432198 0.026047 Si\n0.181298 0.932192 0.446989 Si\n0.647957 0.497200 0.118140 Si\n0.816936 0.997197 0.354907 Si\n0.316938 0.509495 0.854910 Si\n0.147961 0.009497 0.618134 Si\n0.644533 0.304629 0.204537 Si\n0.820410 0.804616 0.268496 Si\n0.320415 0.702079 0.768516 Si\n0.144528 0.202073 0.704554 Si\n0.670570 0.309456 0.432897 Si\n0.794343 0.809439 0.040134 Si\n0.294358 0.697241 0.540154 Si\n0.170571 0.197255 0.932919 Si\n0.484976 0.409348 0.181747 Si\n0.979936 0.909360 0.291276 Si\n0.479935 0.597337 0.791280 Si\n0.984978 0.097344 0.681748 Si\n0.447589 0.100295 0.507016 Si\n0.017324 0.600282 0.965978 Si\n0.517318 0.906419 0.465977 Si\n0.947593 0.406420 0.007031 Si\n0.754214 0.555601 0.317016 Si\n0.710738 0.055615 0.156043 Si\n0.210741 0.451088 0.656036 Si\n0.254226 0.951096 0.817011 Si\n0.356087 0.002651 0.363700 Si\n0.108838 0.502656 0.109317 Si\n0.608827 0.004061 0.609307 Si\n0.856079 0.504053 0.863702 Si\n0.129278 0.503401 0.341124 Si\n0.335662 0.003402 0.131916 Si\n0.835677 0.503311 0.631915 Si\n0.629262 0.003289 0.841111 Si\n0.806621 0.388139 0.148813 Si\n0.658308 0.888116 0.324233 Si\n0.158323 0.618584 0.824231 Si\n0.306615 0.118571 0.648807 Si\n0.517282 0.418474 0.414982 Si\n0.947637 0.918478 0.058039 Si\n0.447632 0.588207 0.558048 Si\n0.017277 0.088221 0.914985 Si\n0.870904 0.376104 0.543362 Si\n0.594016 0.876085 0.929689 Si\n0.094033 0.630613 0.429677 Si\n0.370918 0.130610 0.043366 Si\n0.326925 0.464297 0.490098 Si\n0.138005 0.964304 0.982925 Si\n0.638013 0.542398 0.482938 Si\n0.826908 0.042392 0.990097 Si\n0.910655 0.442607 0.354954 Si\n0.554307 0.942613 0.118099 Si\n0.054331 0.564093 0.618094 Si\n0.410655 0.064100 0.854950 Si\n0.620772 0.534581 0.015402 O\n0.844164 0.034566 0.457658 O\n0.344171 0.472130 0.957660 O\n0.120778 0.972119 0.515393 O\n0.574395 0.161660 0.307442 O\n0.890567 0.661656 0.165587 O\n0.390585 0.845044 0.665582 O\n0.074407 0.345048 0.807434 O\n0.879096 0.400176 0.257377 O\n0.585847 0.900169 0.215659 O\n0.085877 0.606547 0.715645 O\n0.379104 0.106528 0.757372 O\n0.642107 0.240377 0.456194 O\n0.822885 0.740370 0.016852 O\n0.322902 0.766312 0.516876 O\n0.142090 0.266334 0.956186 O\n0.528703 0.149058 0.481615 O\n0.936210 0.649037 0.991385 O\n0.436203 0.857662 0.491379 O\n0.028704 0.357663 0.981609 O\n0.731498 0.330149 0.149384 O\n0.733466 0.830141 0.323677 O\n0.233476 0.676569 0.823717 O\n0.231471 0.176548 0.649373 O\n0.739491 0.449040 0.113136 O\n0.725409 0.949033 0.359897 O\n0.225411 0.557661 0.859904 O\n0.239496 0.057658 0.613150 O\n0.623854 0.234165 0.173201 O\n0.841109 0.734155 0.299840 O\n0.341112 0.772541 0.799830 O\n0.123840 0.272536 0.673211 O\n0.415079 0.420685 0.461711 O\n0.049828 0.920692 0.011289 O\n0.549834 0.585994 0.511318 O\n0.915065 0.085998 0.961696 O\n0.919760 0.399798 0.451833 O\n0.545190 0.899802 0.021219 O\n0.045192 0.606899 0.521206 O\n0.419754 0.106914 0.951824 O\n0.375135 0.135028 0.569307 O\n0.089771 0.635042 0.903704 O\n0.589771 0.871649 0.403716 O\n0.875142 0.371678 0.069317 O\n0.545991 0.462570 0.136395 O\n0.918899 0.962591 0.336592 O\n0.418895 0.544105 0.836588 O\n0.045981 0.044115 0.636390 O\n0.597448 0.601239 0.854456 O\n0.867451 0.101245 0.618597 O\n0.367441 0.405469 0.118611 O\n0.097452 0.905473 0.354449 O\n0.721618 0.129794 0.461415 O\n0.743327 0.629787 0.011621 O\n0.243332 0.876899 0.511616 O\n0.221618 0.376907 0.961419 O\n0.484513 0.425415 0.295751 O\n0.980448 0.925430 0.177277 O\n0.480445 0.581267 0.677283 O\n0.984515 0.081273 0.795753 O\n0.379694 0.071530 0.405523 O\n0.085260 0.571532 0.067465 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O\n0.172722 0.937609 0.886192 O\n0.138916 0.572945 0.379842 O\n0.326031 0.072938 0.093185 O\n0.826030 0.433773 0.593187 O\n0.638899 0.933750 0.879838 O\n0.690238 0.313168 0.321764 O\n0.774685 0.813132 0.151274 O\n0.274699 0.693535 0.651291 O\n0.190238 0.193537 0.821780 O\n0.537648 0.343213 0.173278 O\n0.927268 0.843220 0.299736 O\n0.427265 0.663472 0.799760 O\n0.037645 0.163484 0.673284 O\n0.823204 0.495108 0.355666 O\n0.641779 0.995105 0.117389 O\n0.141803 0.511605 0.617386 O\n0.323194 0.011602 0.855661 O\n0.021538 0.474060 0.356594 O\n0.443421 0.974062 0.116470 O\n0.943448 0.532641 0.616475 O\n0.521528 0.032636 0.856586 O\n0.327428 0.003945 0.245676 O\n0.137413 0.503956 0.227341 O\n0.637405 0.002741 0.727329 O\n0.827432 0.502748 0.745675 O\n0.776990 0.328693 0.507283 O\n0.687902 0.828657 0.965755 O\n0.187911 0.678046 0.465762 O\n0.276996 0.178022 0.007305 O\n0.594941 0.473386 0.460799 O\n0.869954 0.973376 0.012223 O\n0.369953 0.533312 0.512221 O\n0.094936 0.033310 0.960787 O\n",
"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6058095267023924,
"density_atomic": 0.04828421571138886,
"volume": 3976.454772459164,
"volume_molar": 12.472276232043155,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1605.00246503,
"energy_per_atom": -8.359387838697916,
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"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1517.06646503,
"band_gap": 5.6649,
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"is_magnetic": false,
"total_magnetization": 0.0043092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.365000Z",
"spacegroup": 14
},
{
"id": "mp-667742",
"created_at": "2022-09-04T14:40:27.221801Z",
"structure_string": "Sb16 Se80 F96\n1.0\n13.676927 0.000000 -4.678239\n0.000000 16.680643 0.000000\n-0.341633 0.000000 20.344991\nSb Se F\n16 80 96\ndirect\n0.484291 0.313870 0.033287 Sb\n0.608496 0.068996 0.371385 Sb\n0.515709 0.686130 0.966713 Sb\n0.108496 0.431004 0.371385 Sb\n0.891504 0.568996 0.628615 Sb\n0.391504 0.931004 0.628615 Sb\n0.663649 0.406422 0.366477 Sb\n0.984291 0.186130 0.033287 Sb\n0.534139 0.594029 0.148398 Sb\n0.034139 0.905971 0.148398 Sb\n0.965861 0.094029 0.851602 Sb\n0.336351 0.593578 0.633523 Sb\n0.015709 0.813870 0.966713 Sb\n0.465861 0.405971 0.851602 Sb\n0.836351 0.906422 0.633523 Sb\n0.163649 0.093578 0.366477 Sb\n0.464076 0.233884 0.156128 Se\n0.738024 0.815124 0.267820 Se\n0.724813 0.385512 0.095444 Se\n0.859980 0.617954 0.398729 Se\n0.372297 0.833817 0.292749 Se\n0.859372 0.734907 0.459672 Se\n0.463054 0.256500 0.482050 Se\n0.102664 0.673562 0.975549 Se\n0.828545 0.742346 0.935496 Se\n0.535924 0.766116 0.843872 Se\n0.867902 0.902267 0.291711 Se\n0.264693 0.296629 0.236761 Se\n0.872297 0.666183 0.292749 Se\n0.766642 0.721030 0.047684 Se\n0.964076 0.266116 0.156128 Se\n0.132098 0.097733 0.708289 Se\n0.963054 0.243500 0.482050 Se\n0.224813 0.114488 0.095444 Se\n0.854444 0.350015 0.193782 Se\n0.188003 0.429636 0.075743 Se\n0.942537 0.112377 0.537598 Se\n0.235307 0.796629 0.763239 Se\n0.557463 0.612377 0.462402 Se\n0.266642 0.778970 0.047684 Se\n0.145556 0.649985 0.806218 Se\n0.855722 0.120288 0.199979 Se\n0.640020 0.117954 0.601271 Se\n0.598884 0.434595 0.585797 Se\n0.461577 0.224817 0.658806 Se\n0.140628 0.265093 0.540328 Se\n0.238024 0.684876 0.267820 Se\n0.602664 0.826438 0.975549 Se\n0.304445 0.402742 0.992153 Se\n0.901116 0.934595 0.414203 Se\n0.036946 0.756500 0.517950 Se\n0.144278 0.879712 0.800021 Se\n0.057463 0.887623 0.462402 Se\n0.354444 0.149985 0.193782 Se\n0.897336 0.326438 0.024451 Se\n0.098884 0.065405 0.585797 Se\n0.233358 0.278970 0.952316 Se\n0.397336 0.173562 0.024451 Se\n0.688003 0.070364 0.075743 Se\n0.764693 0.203371 0.236761 Se\n0.399798 0.165106 0.551031 Se\n0.671455 0.242346 0.064504 Se\n0.442537 0.387623 0.537598 Se\n0.127703 0.333817 0.707251 Se\n0.733358 0.221030 0.952316 Se\n0.899799 0.334894 0.551031 Se\n0.401116 0.565405 0.414203 Se\n0.761976 0.315124 0.732180 Se\n0.367902 0.597733 0.291711 Se\n0.140020 0.382046 0.601271 Se\n0.359980 0.882046 0.398729 Se\n0.735307 0.703371 0.763239 Se\n0.261976 0.184876 0.732180 Se\n0.035924 0.733884 0.843872 Se\n0.627703 0.166183 0.707251 Se\n0.038422 0.724817 0.341194 Se\n0.195555 0.902742 0.007847 Se\n0.644278 0.620288 0.800021 Se\n0.811997 0.570364 0.924256 Se\n0.695555 0.597258 0.007847 Se\n0.775187 0.885513 0.904556 Se\n0.640628 0.234907 0.540328 Se\n0.171455 0.257654 0.064504 Se\n0.600201 0.834894 0.448969 Se\n0.804445 0.097258 0.992153 Se\n0.536946 0.743500 0.517950 Se\n0.538423 0.775183 0.341194 Se\n0.645556 0.850015 0.806218 Se\n0.961577 0.275183 0.658806 Se\n0.632098 0.402267 0.708289 Se\n0.328545 0.757654 0.935496 Se\n0.359372 0.765093 0.459672 Se\n0.275187 0.614487 0.904556 Se\n0.100202 0.665106 0.448969 Se\n0.311997 0.929636 0.924256 Se\n0.355722 0.379712 0.199979 Se\n0.907866 0.848023 0.583908 F\n0.092765 0.137537 0.862108 F\n0.225709 0.664007 0.593860 F\n0.263352 0.535678 0.681284 F\n0.938844 0.189735 0.899710 F\n0.353394 0.139232 0.931443 F\n0.999839 0.995351 0.818092 F\n0.885863 0.836478 0.712766 F\n0.656506 0.723263 0.675311 F\n0.499839 0.504649 0.818092 F\n0.447611 0.523322 0.669093 F\n0.968937 0.665109 0.643817 F\n0.500161 0.495351 0.181908 F\n0.183714 0.529700 0.385570 F\n0.638299 0.090114 0.288103 F\n0.726165 0.125798 0.424742 F\n0.580249 0.049175 0.456093 F\n0.398057 0.936754 0.876990 F\n0.507211 0.990045 0.680533 F\n0.861701 0.590114 0.711897 F\n0.134834 0.619237 0.224076 F\n0.361701 0.909886 0.711897 F\n0.215163 0.024205 0.446089 F\n0.387769 0.818378 0.099367 F\n0.407866 0.651977 0.583908 F\n0.601943 0.063246 0.123010 F\n0.837928 0.054746 0.842919 F\n0.101943 0.436754 0.123010 F\n0.087568 0.854775 0.237056 F\n0.052389 0.023322 0.330907 F\n0.080249 0.450825 0.456093 F\n0.407235 0.637537 0.137892 F\n0.061156 0.810265 0.100290 F\n0.097376 0.467284 0.997012 F\n0.646606 0.860768 0.068557 F\n0.438844 0.310265 0.899710 F\n0.887769 0.681622 0.099367 F\n0.736648 0.464323 0.318716 F\n0.816286 0.470300 0.614430 F\n0.597376 0.032716 0.997012 F\n0.843494 0.223263 0.324689 F\n0.865166 0.380763 0.775924 F\n0.715163 0.475795 0.446089 F\n0.853394 0.360768 0.931443 F\n0.907235 0.862463 0.137892 F\n0.519624 0.448815 0.946093 F\n0.412432 0.354775 0.762944 F\n0.092134 0.151977 0.416092 F\n0.634834 0.880763 0.224076 F\n0.980376 0.948815 0.053907 F\n0.773835 0.625798 0.575258 F\n0.552389 0.476678 0.330907 F\n0.992789 0.490045 0.319467 F\n0.561156 0.689735 0.100290 F\n0.725709 0.835993 0.593860 F\n0.343494 0.276737 0.324689 F\n0.365166 0.119237 0.775924 F\n0.419751 0.950825 0.543907 F\n0.531063 0.165109 0.356183 F\n0.592765 0.362463 0.862108 F\n0.774291 0.335993 0.406140 F\n0.284837 0.524205 0.553911 F\n0.138299 0.409886 0.288103 F\n0.031063 0.334891 0.356183 F\n0.614137 0.336478 0.287234 F\n0.226165 0.374202 0.424742 F\n0.662072 0.554746 0.157081 F\n0.337928 0.445254 0.842919 F\n0.236648 0.035677 0.318716 F\n0.019624 0.051185 0.946093 F\n0.912432 0.145225 0.762944 F\n0.316286 0.029700 0.614430 F\n0.156506 0.776737 0.675311 F\n0.587568 0.645225 0.237056 F\n0.947611 0.976678 0.669093 F\n0.468937 0.834891 0.643817 F\n0.273835 0.874202 0.575258 F\n0.114137 0.163522 0.287234 F\n0.385863 0.663522 0.712766 F\n0.898057 0.563246 0.876990 F\n0.763352 0.964322 0.681284 F\n0.274291 0.164008 0.406140 F\n0.902624 0.532716 0.002988 F\n0.683714 0.970300 0.385570 F\n0.146606 0.639232 0.068557 F\n0.007211 0.509955 0.680533 F\n0.919751 0.549175 0.543907 F\n0.162072 0.945254 0.157081 F\n0.480376 0.551185 0.053907 F\n0.112231 0.318378 0.900632 F\n0.612231 0.181622 0.900632 F\n0.592134 0.348023 0.416092 F\n0.402624 0.967284 0.002988 F\n0.000161 0.004649 0.181908 F\n0.784837 0.975795 0.553911 F\n0.492789 0.009955 0.319467 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.6302100466172456,
"density_atomic": 0.041604861843187804,
"volume": 4614.845272739134,
"volume_molar": 14.474608238570655,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -805.9336345699999,
"energy_per_atom": -4.197571013385416,
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"energy_uncorrected": -761.58163457,
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"updated_at": "2021-11-28T01:34:47.110000Z",
"spacegroup": 14
},
{
"id": "mp-1198095",
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{
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"elements": [
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"formula_full": "Al32 P32 O128",
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}
]
}