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{
"id": "mp-759092",
"created_at": "2022-09-04T14:42:21.769421Z",
"structure_string": "Li12 Fe12 P12 O48\n1.0\n12.312003 0.000000 0.000000\n0.000000 10.671605 0.000000\n0.000000 5.175998 9.407202\nLi Fe P O\n12 12 12 48\ndirect\n0.152973 0.000000 0.500000 Li\n0.507590 0.000000 0.500000 Li\n0.985858 0.000000 0.000000 Li\n0.332298 0.000000 0.000000 Li\n0.681399 0.000000 0.000000 Li\n0.176269 0.500000 0.500000 Li\n0.839898 0.500000 0.500000 Li\n0.444712 0.500000 0.000000 Li\n0.013971 0.500000 0.000000 Li\n0.207632 0.500000 0.000000 Li\n0.640217 0.500000 0.000000 Li\n0.823045 0.500000 0.000000 Li\n0.834448 0.995862 0.729757 Fe\n0.168933 0.760801 0.746852 Fe\n0.834448 0.004138 0.270243 Fe\n0.498657 0.733990 0.494240 Fe\n0.166056 0.755633 0.245094 Fe\n0.833935 0.494677 0.750529 Fe\n0.498632 0.758740 0.007730 Fe\n0.833935 0.505323 0.249471 Fe\n0.166056 0.244367 0.754906 Fe\n0.498657 0.266010 0.505760 Fe\n0.168933 0.239199 0.253148 Fe\n0.498632 0.241260 0.992270 Fe\n0.337116 0.003767 0.742265 P\n0.337116 0.996233 0.257735 P\n0.654980 0.731602 0.765102 P\n0.007534 0.739750 0.501270 P\n0.327324 0.507032 0.751870 P\n0.676832 0.756701 0.245568 P\n0.999814 0.742079 0.998269 P\n0.676832 0.243299 0.754432 P\n0.327324 0.492968 0.248130 P\n0.007534 0.260250 0.498730 P\n0.654980 0.268398 0.234898 P\n0.999814 0.257921 0.001731 P\n0.947521 0.883039 0.889047 O\n0.381835 0.889006 0.889543 O\n0.245202 0.944171 0.684991 O\n0.726381 0.851660 0.754756 O\n0.089862 0.680670 0.938557 O\n0.568919 0.676833 0.889508 O\n0.426813 0.935621 0.372396 O\n0.069321 0.798584 0.589718 O\n0.597487 0.779515 0.622288 O\n0.939578 0.862619 0.391953 O\n0.733372 0.901604 0.200372 O\n0.256276 0.583080 0.816916 O\n0.728471 0.590284 0.823920 O\n0.288169 0.887273 0.215318 O\n0.091610 0.682738 0.433566 O\n0.385701 0.618094 0.619278 O\n0.932188 0.609114 0.593653 O\n0.587717 0.716571 0.356341 O\n0.407652 0.417650 0.875274 O\n0.045347 0.777870 0.111366 O\n0.917157 0.387929 0.940689 O\n0.628121 0.782193 0.100626 O\n0.253137 0.420236 0.706264 O\n0.761973 0.631959 0.308036 O\n0.761973 0.368041 0.691964 O\n0.253137 0.579764 0.293736 O\n0.628121 0.217807 0.899374 O\n0.917157 0.612071 0.059311 O\n0.045347 0.222130 0.888634 O\n0.407652 0.582350 0.124726 O\n0.587717 0.283429 0.643659 O\n0.932188 0.390886 0.406347 O\n0.385701 0.381906 0.380722 O\n0.091610 0.317262 0.566434 O\n0.288169 0.112727 0.784682 O\n0.728471 0.409716 0.176080 O\n0.256276 0.416920 0.183084 O\n0.733372 0.098396 0.799628 O\n0.939578 0.137381 0.608047 O\n0.597487 0.220485 0.377712 O\n0.069321 0.201416 0.410282 O\n0.426813 0.064379 0.627604 O\n0.568919 0.323167 0.110492 O\n0.089862 0.319330 0.061443 O\n0.726381 0.148340 0.245244 O\n0.245202 0.055829 0.315009 O\n0.381835 0.110994 0.110457 O\n0.947521 0.116961 0.110953 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.5433202829222314,
"density_atomic": 0.06796109409315278,
"volume": 1236.0012904569053,
"volume_molar": 8.86115922699182,
"formula_full": "Li12 Fe12 P12 O48",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -627.47479715,
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"band_gap": 2.8914,
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"is_magnetic": true,
"total_magnetization": 48.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.314000Z",
"spacegroup": 3
},
{
"id": "mp-1227006",
"created_at": "2022-09-04T14:42:21.629107Z",
"structure_string": "Dy12 Cd72\n1.0\n-7.817697 7.872304 7.984599\n7.817697 -7.872304 7.984599\n7.817698 7.872304 -7.984599\nDy Cd\n12 72\ndirect\n0.807450 0.509517 0.702067 Dy\n0.192550 0.490483 0.297933 Dy\n0.192550 0.894617 0.702067 Dy\n0.807450 0.105383 0.297933 Dy\n0.108457 0.301907 0.806549 Dy\n0.891543 0.698093 0.193451 Dy\n0.495358 0.301907 0.193451 Dy\n0.504642 0.698093 0.806549 Dy\n0.301089 0.189598 0.490687 Dy\n0.698911 0.810402 0.509313 Dy\n0.301089 0.810402 0.111492 Dy\n0.698911 0.189598 0.888508 Dy\n0.999992 0.678562 0.001996 Cd\n0.323433 0.321438 0.321430 Cd\n0.000008 0.002003 0.678570 Cd\n0.676567 0.997997 0.998004 Cd\n0.000008 0.321438 0.998005 Cd\n0.676567 0.678562 0.678570 Cd\n0.999992 0.997997 0.321430 Cd\n0.323433 0.002003 0.001996 Cd\n0.741617 0.647175 0.905559 Cd\n0.258383 0.352825 0.094441 Cd\n0.258383 0.163942 0.905559 Cd\n0.741617 0.836058 0.094441 Cd\n0.856114 0.090678 0.765436 Cd\n0.143886 0.909322 0.234564 Cd\n0.325241 0.090678 0.234564 Cd\n0.674759 0.909322 0.765436 Cd\n0.095340 0.241220 0.336560 Cd\n0.904660 0.758780 0.663440 Cd\n0.095340 0.758780 0.854121 Cd\n0.904660 0.241220 0.145879 Cd\n0.596014 0.248775 0.652761 Cd\n0.403986 0.751225 0.347239 Cd\n0.403986 0.056747 0.652761 Cd\n0.596014 0.943253 0.347239 Cd\n0.941850 0.347269 0.594581 Cd\n0.058150 0.652731 0.405419 Cd\n0.752688 0.347269 0.405419 Cd\n0.247312 0.652731 0.594581 Cd\n0.345598 0.404214 0.749811 Cd\n0.654402 0.595786 0.250189 Cd\n0.345598 0.595786 0.941384 Cd\n0.654402 0.404214 0.058616 Cd\n0.589435 0.589435 0.000000 Cd\n0.410565 0.410565 0.000000 Cd\n0.594856 0.000000 0.594856 Cd\n0.405144 0.000000 0.405144 Cd\n0.000000 0.404287 0.404287 Cd\n0.000000 0.595713 0.595713 Cd\n0.778537 0.455322 0.918977 Cd\n0.463655 0.544678 0.323215 Cd\n0.221463 0.140440 0.676785 Cd\n0.536345 0.859560 0.081023 Cd\n0.860284 0.083728 0.542377 Cd\n0.139716 0.682093 0.223444 Cd\n0.541351 0.317907 0.457623 Cd\n0.458649 0.916272 0.776556 Cd\n0.318739 0.459486 0.540356 Cd\n0.919131 0.778384 0.459644 Cd\n0.080869 0.540514 0.859253 Cd\n0.681261 0.221616 0.140747 Cd\n0.221463 0.544678 0.081023 Cd\n0.536345 0.455322 0.676785 Cd\n0.778537 0.859560 0.323215 Cd\n0.463655 0.140440 0.918977 Cd\n0.139716 0.916272 0.457623 Cd\n0.860284 0.317907 0.776556 Cd\n0.458649 0.682093 0.542377 Cd\n0.541351 0.083728 0.223444 Cd\n0.681261 0.540514 0.459644 Cd\n0.080869 0.221616 0.540356 Cd\n0.919131 0.459486 0.140747 Cd\n0.318739 0.778384 0.859253 Cd\n0.500000 0.308719 0.808719 Cd\n0.500000 0.691281 0.191281 Cd\n0.692280 0.192280 0.500000 Cd\n0.307720 0.807720 0.500000 Cd\n0.189064 0.500000 0.689064 Cd\n0.810936 0.500000 0.310936 Cd\n0.914668 0.823784 0.909116 Cd\n0.085332 0.176216 0.090884 Cd\n0.085332 0.994448 0.909116 Cd\n0.914668 0.005552 0.090884 Cd\n",
"nsites": 84,
"nelements": 2,
"elements": [
"Dy",
"Cd"
],
"chemical_system": "Cd-Dy",
"density": 8.484853337621344,
"density_atomic": 0.04273517299548451,
"volume": 1965.5940086840324,
"volume_molar": 14.091766425366554,
"formula_full": "Dy12 Cd72",
"formula_reduced": "DyCd6",
"formula_anonymous": "AB6",
"energy": -136.15483952,
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"updated_at": "2021-11-28T01:35:42.649000Z",
"spacegroup": 71
},
{
"id": "mp-561487",
"created_at": "2022-09-04T14:42:19.887985Z",
"structure_string": "Te16 As8 S4 O8 F48\n1.0\n18.902016 0.000000 0.000000\n0.000000 9.048770 0.000000\n0.000000 1.167607 9.844336\nTe As S O F\n16 8 4 8 48\ndirect\n0.069732 0.715780 0.619097 Te\n0.071686 0.657373 0.892539 Te\n0.928314 0.342627 0.107461 Te\n0.712575 0.808747 0.385795 Te\n0.212575 0.691253 0.614205 Te\n0.213934 0.625149 0.888747 Te\n0.569732 0.784220 0.380903 Te\n0.786066 0.374851 0.111253 Te\n0.428314 0.157373 0.892539 Te\n0.713934 0.874851 0.111253 Te\n0.287425 0.191253 0.614205 Te\n0.787425 0.308747 0.385795 Te\n0.286066 0.125149 0.888747 Te\n0.430268 0.215780 0.619097 Te\n0.571686 0.842627 0.107461 Te\n0.930268 0.284220 0.380903 Te\n0.576063 0.319795 0.227570 As\n0.076063 0.180205 0.772430 As\n0.645809 0.119489 0.716021 As\n0.354191 0.880511 0.283979 As\n0.145809 0.380511 0.283979 As\n0.854191 0.619489 0.716021 As\n0.423937 0.680205 0.772430 As\n0.923937 0.819795 0.227570 As\n0.630547 0.560566 0.768627 S\n0.369453 0.439434 0.231373 S\n0.130547 0.939434 0.231373 S\n0.869453 0.060566 0.768627 S\n0.133333 0.825814 0.348297 O\n0.366667 0.325814 0.348297 O\n0.152965 0.896143 0.102094 O\n0.347035 0.396143 0.102094 O\n0.633333 0.674186 0.651703 O\n0.866667 0.174186 0.651703 O\n0.847035 0.103857 0.897906 O\n0.652965 0.603857 0.897906 O\n0.069143 0.292419 0.220378 F\n0.199397 0.300137 0.166500 F\n0.800603 0.699863 0.833500 F\n0.589381 0.038529 0.602998 F\n0.840854 0.777843 0.596062 F\n0.976848 0.967277 0.148881 F\n0.111048 0.212708 0.931732 F\n0.367467 0.037792 0.158750 F\n0.719840 0.029819 0.651817 F\n0.388952 0.712708 0.931732 F\n0.042539 0.144288 0.612637 F\n0.659146 0.277843 0.596062 F\n0.368889 0.824254 0.692423 F\n0.930857 0.707581 0.779622 F\n0.352501 0.550933 0.755354 F\n0.868889 0.675746 0.307577 F\n0.340854 0.722157 0.403938 F\n0.888952 0.787292 0.068268 F\n0.410619 0.961471 0.397002 F\n0.852501 0.949067 0.244646 F\n0.131111 0.324254 0.692423 F\n0.910619 0.538529 0.602998 F\n0.699397 0.199863 0.833500 F\n0.300603 0.800137 0.166500 F\n0.159146 0.222157 0.403938 F\n0.023152 0.032723 0.851119 F\n0.457461 0.644288 0.612637 F\n0.867467 0.462208 0.841250 F\n0.219840 0.470181 0.348183 F\n0.542539 0.355712 0.387363 F\n0.007293 0.309343 0.789820 F\n0.507293 0.190657 0.210180 F\n0.430857 0.792419 0.220378 F\n0.523152 0.467277 0.148881 F\n0.992707 0.690657 0.210180 F\n0.476848 0.532723 0.851119 F\n0.132533 0.537792 0.158750 F\n0.632533 0.962208 0.841250 F\n0.569143 0.207581 0.779622 F\n0.089381 0.461471 0.397002 F\n0.957461 0.855712 0.387363 F\n0.492707 0.809343 0.789820 F\n0.611048 0.287292 0.068268 F\n0.647499 0.449067 0.244646 F\n0.780160 0.529819 0.651817 F\n0.631111 0.175746 0.307577 F\n0.147499 0.050933 0.755354 F\n0.280160 0.970181 0.348183 F\n",
"nsites": 84,
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"elements": [
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"As",
"S",
"O",
"F"
],
"chemical_system": "As-F-O-S-Te",
"density": 3.756585021391722,
"density_atomic": 0.04988789526627605,
"volume": 1683.7751833716575,
"volume_molar": 12.071346621974918,
"formula_full": "Te16 As8 S4 O8 F48",
"formula_reduced": "Te4As2S(OF6)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -397.6290827800001,
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"updated_at": "2021-11-28T01:35:42.925000Z",
"spacegroup": 14
},
{
"id": "mp-6326",
"created_at": "2022-09-04T14:40:58.243941Z",
"structure_string": "Li12 Al12 Si12 O48\n1.0\n5.293999 -9.169475 0.000000\n5.293999 9.169475 0.000000\n0.000000 0.000000 11.384973\nLi Al Si O\n12 12 12 48\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.666667 Li\n0.000000 0.500000 0.333333 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.166667 Li\n0.000000 0.000000 0.833333 Li\n0.500000 0.000000 0.328055 Li\n0.500000 0.500000 0.994722 Li\n0.000000 0.500000 0.661389 Li\n0.500000 0.000000 0.671945 Li\n0.500000 0.500000 0.338611 Li\n0.000000 0.500000 0.005278 Li\n0.250963 0.250963 0.166667 Al\n0.000000 0.749037 0.833333 Al\n0.000000 0.250963 0.833333 Al\n0.250963 0.000000 0.500000 Al\n0.749037 0.749037 0.166667 Al\n0.749037 0.000000 0.500000 Al\n0.251193 0.502386 0.500000 Al\n0.748807 0.251193 0.166667 Al\n0.502386 0.251193 0.833333 Al\n0.497614 0.748807 0.833333 Al\n0.251193 0.748807 0.166667 Al\n0.748807 0.497614 0.500000 Al\n0.247436 0.000000 0.000000 Si\n0.247436 0.247436 0.666667 Si\n0.000000 0.752564 0.333333 Si\n0.000000 0.247436 0.333333 Si\n0.752564 0.752564 0.666667 Si\n0.752564 0.000000 0.000000 Si\n0.248265 0.496531 0.000000 Si\n0.751735 0.248265 0.666667 Si\n0.496531 0.248265 0.333333 Si\n0.503469 0.751735 0.333333 Si\n0.248265 0.751735 0.666667 Si\n0.751735 0.503469 0.000000 Si\n0.894228 0.293777 0.262686 O\n0.591834 0.391799 0.415737 O\n0.608201 0.200035 0.749070 O\n0.799965 0.408166 0.082404 O\n0.200035 0.591834 0.082404 O\n0.408166 0.799965 0.250930 O\n0.408166 0.608201 0.415737 O\n0.391799 0.799965 0.749070 O\n0.608201 0.408166 0.917596 O\n0.799965 0.391799 0.584263 O\n0.200035 0.608201 0.584263 O\n0.391799 0.591834 0.917596 O\n0.591834 0.200035 0.250930 O\n0.399548 0.293777 0.737314 O\n0.706223 0.105772 0.070648 O\n0.894228 0.600452 0.403981 O\n0.105772 0.399548 0.403981 O\n0.600452 0.894228 0.929352 O\n0.600452 0.706223 0.737314 O\n0.399568 0.302957 0.260276 O\n0.706223 0.600452 0.596019 O\n0.105772 0.706223 0.262686 O\n0.293777 0.399548 0.596019 O\n0.399548 0.105772 0.929352 O\n0.197849 0.087019 0.090760 O\n0.110830 0.197849 0.757427 O\n0.087019 0.889170 0.424094 O\n0.912981 0.110830 0.424094 O\n0.889170 0.802151 0.757427 O\n0.110830 0.912981 0.909240 O\n0.802151 0.889170 0.575906 O\n0.802151 0.912981 0.090760 O\n0.087019 0.197849 0.242573 O\n0.912981 0.802151 0.242573 O\n0.889170 0.087019 0.909240 O\n0.197849 0.110830 0.575906 O\n0.399568 0.096611 0.406391 O\n0.302957 0.399568 0.073057 O\n0.096611 0.697043 0.739724 O\n0.903389 0.302957 0.739724 O\n0.697043 0.600432 0.073057 O\n0.302957 0.903389 0.593609 O\n0.600432 0.697043 0.260276 O\n0.600432 0.903389 0.406391 O\n0.096611 0.399568 0.926943 O\n0.903389 0.600432 0.926943 O\n0.697043 0.096611 0.593609 O\n0.293777 0.894228 0.070648 O\n",
"nsites": 84,
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"elements": [
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"O"
],
"chemical_system": "Al-Li-O-Si",
"density": 2.271590254662419,
"density_atomic": 0.07599568950674049,
"volume": 1105.3258486792145,
"volume_molar": 7.924318864777012,
"formula_full": "Li12 Al12 Si12 O48",
"formula_reduced": "LiAlSiO4",
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"energy": -640.09921271,
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"spacegroup": 181
},
{
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