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{
"id": "mp-729560",
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"structure_string": "Sr40 P24 Br2 O96 F6\n1.0\n4.954719 -8.581825 0.000000\n4.954719 8.581825 0.000000\n0.000000 0.000000 29.416268\nSr P Br O F\n40 24 2 96 6\ndirect\n0.259804 0.988148 0.062612 Sr\n0.242979 0.991765 0.561644 Sr\n0.238646 0.993020 0.313421 Sr\n0.243220 0.991745 0.811693 Sr\n0.011852 0.271656 0.062612 Sr\n0.006980 0.245625 0.313421 Sr\n0.008235 0.251214 0.561644 Sr\n0.008255 0.251475 0.811693 Sr\n0.333333 0.666667 0.126433 Sr\n0.333333 0.666667 0.375170 Sr\n0.333333 0.666667 0.250850 Sr\n0.333333 0.666667 0.624744 Sr\n0.333333 0.666667 0.499312 Sr\n0.333333 0.666667 0.874722 Sr\n0.333333 0.666667 0.749136 Sr\n0.333333 0.666667 0.999426 Sr\n0.266497 0.254615 0.187232 Sr\n0.249778 0.241635 0.436470 Sr\n0.251465 0.243218 0.686688 Sr\n0.251052 0.242895 0.937055 Sr\n0.728344 0.740196 0.062612 Sr\n0.748525 0.756780 0.811693 Sr\n0.754375 0.761354 0.313421 Sr\n0.748786 0.757021 0.561644 Sr\n0.666667 0.333333 0.997697 Sr\n0.666667 0.333333 0.124466 Sr\n0.666667 0.333333 0.251960 Sr\n0.666667 0.333333 0.500021 Sr\n0.666667 0.333333 0.375320 Sr\n0.666667 0.333333 0.873721 Sr\n0.666667 0.333333 0.749649 Sr\n0.666667 0.333333 0.624157 Sr\n0.988118 0.733503 0.187232 Sr\n0.991858 0.750222 0.436470 Sr\n0.991753 0.748535 0.686688 Sr\n0.991844 0.748948 0.937055 Sr\n0.745385 0.011882 0.187232 Sr\n0.758365 0.008142 0.436470 Sr\n0.756782 0.008247 0.686688 Sr\n0.757105 0.008156 0.937055 Sr\n0.035378 0.406202 0.187641 P\n0.029653 0.398570 0.437794 P\n0.029342 0.397777 0.687606 P\n0.029624 0.397549 0.937447 P\n0.370824 0.964622 0.187641 P\n0.368917 0.970347 0.437794 P\n0.368435 0.970658 0.687606 P\n0.367925 0.970376 0.937447 P\n0.398278 0.365440 0.061749 P\n0.404410 0.373309 0.312957 P\n0.397710 0.368411 0.562565 P\n0.397713 0.368416 0.812637 P\n0.593798 0.629176 0.187641 P\n0.601430 0.631083 0.437794 P\n0.602223 0.631565 0.687606 P\n0.602451 0.632075 0.937447 P\n0.634560 0.032838 0.061749 P\n0.626691 0.031102 0.312957 P\n0.631589 0.029300 0.562565 P\n0.631584 0.029297 0.812637 P\n0.967162 0.601722 0.061749 P\n0.968898 0.595590 0.312957 P\n0.970700 0.602290 0.562565 P\n0.970703 0.602287 0.812637 P\n0.000000 0.000000 0.111180 Br\n0.000000 0.000000 0.236924 Br\n0.264995 0.913076 0.144643 O\n0.268149 0.910279 0.230819 O\n0.262216 0.918917 0.394998 O\n0.261533 0.919647 0.644882 O\n0.262118 0.918234 0.730538 O\n0.262263 0.917606 0.480587 O\n0.261113 0.918908 0.894723 O\n0.261421 0.917547 0.980326 O\n0.147146 0.667904 0.062795 O\n0.149425 0.668798 0.312878 O\n0.150847 0.670824 0.562818 O\n0.150853 0.670747 0.812857 O\n0.123240 0.588293 0.186537 O\n0.117105 0.580639 0.437615 O\n0.117318 0.579919 0.687496 O\n0.116654 0.579628 0.937642 O\n0.086924 0.351919 0.144643 O\n0.081083 0.343299 0.394998 O\n0.089721 0.357871 0.230819 O\n0.080353 0.341886 0.644882 O\n0.082394 0.344657 0.480587 O\n0.081092 0.342205 0.894723 O\n0.081766 0.343884 0.730538 O\n0.082453 0.343874 0.980326 O\n0.463534 0.882895 0.437615 O\n0.465053 0.876760 0.186537 O\n0.462973 0.883346 0.937642 O\n0.462601 0.882682 0.687496 O\n0.332096 0.479243 0.062795 O\n0.331202 0.480627 0.312878 O\n0.329176 0.480023 0.562818 O\n0.329253 0.480106 0.812857 O\n0.520757 0.852854 0.062795 O\n0.519373 0.850575 0.312878 O\n0.519894 0.849147 0.812857 O\n0.519977 0.849153 0.562818 O\n0.411707 0.534947 0.186537 O\n0.419361 0.536466 0.437615 O\n0.420081 0.537399 0.687496 O\n0.420372 0.537027 0.937642 O\n0.365879 0.270795 0.106451 O\n0.325342 0.249763 0.021351 O\n0.347516 0.264328 0.355171 O\n0.357426 0.270366 0.269319 O\n0.341925 0.261637 0.519816 O\n0.343827 0.262030 0.605488 O\n0.341923 0.261675 0.769865 O\n0.343837 0.262042 0.855545 O\n0.648081 0.735005 0.144643 O\n0.642129 0.731851 0.230819 O\n0.656701 0.737784 0.394998 O\n0.655343 0.737737 0.480587 O\n0.658114 0.738467 0.644882 O\n0.656116 0.737882 0.730538 O\n0.657795 0.738887 0.894723 O\n0.656126 0.738579 0.980326 O\n0.579380 0.458967 0.056355 O\n0.586214 0.469644 0.314209 O\n0.579897 0.462628 0.562484 O\n0.579885 0.462596 0.812473 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O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
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"elements": [
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"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
"energy_per_atom": -7.48122221625,
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"band_gap": 4.5981,
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"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-1147591",
"created_at": "2022-09-04T14:40:04.825224Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.258801 0.000000 0.000000\n0.000000 11.637726 0.000000\n0.000000 0.028789 23.214240\nLi Zn P S\n24 12 16 64\ndirect\n0.253223 0.753381 0.997405 Li\n0.253223 0.246619 0.002595 Li\n0.751197 0.491811 0.122895 Li\n0.751197 0.508189 0.877105 Li\n0.494369 0.752092 0.623744 Li\n0.499499 0.249902 0.624694 Li\n0.499499 0.750098 0.375306 Li\n0.494369 0.247908 0.376256 Li\n0.997182 0.500000 0.500000 Li\n0.999456 0.000000 0.500000 Li\n0.503781 0.751672 0.127142 Li\n0.499921 0.246725 0.124830 Li\n0.003147 0.499248 0.252549 Li\n0.996692 0.999625 0.250530 Li\n0.499921 0.753275 0.875170 Li\n0.503781 0.248328 0.872858 Li\n0.009400 0.500000 0.000000 Li\n0.985149 0.000000 0.000000 Li\n0.003147 0.500752 0.747451 Li\n0.996692 0.000375 0.749470 Li\n0.518304 0.000000 0.000000 Li\n0.496325 0.500000 0.000000 Li\n0.001022 0.249677 0.127878 Li\n0.001022 0.750323 0.872122 Li\n0.499259 0.998961 0.751320 Zn\n0.492973 0.501773 0.747752 Zn\n0.499931 0.000000 0.500000 Zn\n0.501863 0.500000 0.500000 Zn\n0.999583 0.750457 0.624732 Zn\n0.000839 0.249339 0.624540 Zn\n0.499259 0.001039 0.248680 Zn\n0.492973 0.498227 0.252248 Zn\n0.000839 0.750661 0.375460 Zn\n0.999583 0.249543 0.375268 Zn\n0.000443 0.750220 0.125037 Zn\n0.000443 0.249780 0.874963 Zn\n0.249856 0.000761 0.625057 P\n0.248991 0.499904 0.624133 P\n0.249856 0.999239 0.374943 P\n0.248991 0.500096 0.375867 P\n0.749919 0.750265 0.499847 P\n0.749919 0.249735 0.500153 P\n0.249771 0.002642 0.126978 P\n0.251206 0.506322 0.123282 P\n0.752184 0.749212 0.250054 P\n0.745546 0.255506 0.251410 P\n0.249771 0.997358 0.873022 P\n0.251206 0.493678 0.876718 P\n0.751149 0.748364 0.000504 P\n0.751149 0.251636 0.999496 P\n0.745546 0.744494 0.748590 P\n0.752184 0.250788 0.749946 P\n0.130038 0.896239 0.821909 S\n0.129911 0.390654 0.822623 S\n0.135393 0.889427 0.573014 S\n0.133270 0.389384 0.572296 S\n0.626293 0.638846 0.695312 S\n0.633432 0.141220 0.699185 S\n0.135151 0.888192 0.322919 S\n0.137489 0.387589 0.323700 S\n0.636020 0.638797 0.447730 S\n0.635301 0.138780 0.448082 S\n0.130659 0.890658 0.072822 S\n0.132271 0.394672 0.073787 S\n0.631250 0.636235 0.199220 S\n0.635370 0.142648 0.198623 S\n0.630050 0.640976 0.948158 S\n0.631941 0.150536 0.947402 S\n0.364665 0.603228 0.568611 S\n0.364372 0.104512 0.569104 S\n0.360618 0.605867 0.319943 S\n0.365222 0.102641 0.319441 S\n0.864867 0.353651 0.444621 S\n0.864103 0.854576 0.444125 S\n0.373304 0.610895 0.071557 S\n0.370776 0.100600 0.071159 S\n0.867010 0.357982 0.198211 S\n0.862789 0.853236 0.193792 S\n0.369827 0.599065 0.822239 S\n0.369191 0.105107 0.820355 S\n0.873507 0.361043 0.944253 S\n0.879464 0.844676 0.949337 S\n0.865723 0.354320 0.694040 S\n0.862347 0.850245 0.694233 S\n0.135151 0.111808 0.677081 S\n0.137489 0.612411 0.676300 S\n0.135393 0.110573 0.426986 S\n0.133270 0.610616 0.427704 S\n0.635301 0.861220 0.551918 S\n0.636020 0.361203 0.552270 S\n0.130038 0.103761 0.178091 S\n0.129911 0.609346 0.177377 S\n0.633432 0.858780 0.300815 S\n0.626293 0.361154 0.304688 S\n0.130659 0.109342 0.927178 S\n0.132271 0.605328 0.926213 S\n0.631941 0.849464 0.052598 S\n0.630050 0.359024 0.051842 S\n0.635370 0.857352 0.801377 S\n0.631250 0.363765 0.800780 S\n0.365222 0.897359 0.680559 S\n0.360618 0.394133 0.680057 S\n0.364372 0.895488 0.430896 S\n0.364665 0.396772 0.431389 S\n0.864867 0.646349 0.555379 S\n0.864103 0.145424 0.555875 S\n0.369191 0.894893 0.179645 S\n0.369827 0.400935 0.177761 S\n0.865723 0.645680 0.305960 S\n0.862347 0.149755 0.305767 S\n0.370776 0.899400 0.928841 S\n0.373304 0.389105 0.928443 S\n0.873507 0.638957 0.055747 S\n0.879464 0.155324 0.050663 S\n0.867010 0.642018 0.801789 S\n0.862789 0.146764 0.806208 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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"updated_at": "2021-11-28T01:34:48.614000Z",
"spacegroup": 3
},
{
"id": "mp-1147604",
"created_at": "2022-09-04T14:42:19.709200Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.308770 0.000000 0.000000\n-0.006673 11.600061 0.000000\n-0.010788 -0.015595 23.159033\nLi Zn P S\n24 12 16 64\ndirect\n0.750207 0.990660 0.875684 Li\n0.256781 0.758681 0.746062 Li\n0.242038 0.242067 0.749495 Li\n0.247278 0.756879 0.997385 Li\n0.501468 0.499413 0.250324 Li\n0.504390 0.996867 0.252173 Li\n0.502802 0.501081 0.500333 Li\n0.503843 0.999244 0.498269 Li\n0.006601 0.752187 0.374228 Li\n0.002138 0.249726 0.375219 Li\n0.507741 0.503346 0.751002 Li\n0.510785 0.001790 0.745619 Li\n0.998011 0.754406 0.622422 Li\n0.986436 0.249612 0.622758 Li\n0.499373 0.497933 0.000312 Li\n0.504292 0.000561 0.003036 Li\n0.996467 0.745949 0.876213 Li\n0.995009 0.250935 0.875505 Li\n0.997250 0.749451 0.128713 Li\n0.002816 0.247356 0.124501 Li\n0.507811 0.748974 0.623257 Li\n0.506380 0.748911 0.874223 Li\n0.991659 0.997131 0.748916 Li\n0.000069 0.002906 0.001542 Li\n0.499423 0.250202 0.125875 Zn\n0.505624 0.749466 0.126536 Zn\n0.498544 0.250087 0.374657 Zn\n0.499093 0.751015 0.376007 Zn\n0.999154 0.500657 0.251164 Zn\n0.999707 0.000281 0.250053 Zn\n0.503355 0.249169 0.623340 Zn\n0.998884 0.501015 0.498826 Zn\n0.998492 0.999874 0.500386 Zn\n0.498675 0.250387 0.877157 Zn\n0.984832 0.499978 0.749222 Zn\n0.990743 0.500024 0.999654 Zn\n0.750723 0.249838 0.249808 P\n0.750049 0.749275 0.250630 P\n0.749655 0.250937 0.499115 P\n0.752157 0.745824 0.498189 P\n0.250864 0.499714 0.375020 P\n0.249827 0.000499 0.374968 P\n0.750015 0.251140 0.748801 P\n0.747688 0.749537 0.753514 P\n0.248077 0.497273 0.628200 P\n0.249959 0.997543 0.622615 P\n0.746382 0.250740 0.997609 P\n0.752958 0.753028 0.002965 P\n0.244738 0.499712 0.876798 P\n0.254158 0.000276 0.871857 P\n0.251569 0.501057 0.124819 P\n0.249309 0.003524 0.125707 P\n0.863666 0.358571 0.050865 S\n0.875439 0.854838 0.053802 S\n0.865451 0.360755 0.302213 S\n0.865450 0.860865 0.302214 S\n0.363491 0.612601 0.177232 S\n0.375587 0.106142 0.177924 S\n0.861202 0.364322 0.551038 S\n0.862937 0.860914 0.550521 S\n0.364410 0.610945 0.427367 S\n0.364599 0.112130 0.426852 S\n0.858844 0.362118 0.803449 S\n0.872655 0.855691 0.805591 S\n0.367858 0.605222 0.679011 S\n0.367219 0.112349 0.676549 S\n0.366686 0.606906 0.926775 S\n0.372372 0.105382 0.926673 S\n0.633149 0.646426 0.305721 S\n0.636567 0.146368 0.305751 S\n0.641182 0.642881 0.552459 S\n0.637878 0.145293 0.555150 S\n0.135922 0.897306 0.430941 S\n0.137458 0.395232 0.430842 S\n0.637295 0.640991 0.805912 S\n0.628718 0.147388 0.805431 S\n0.131851 0.896661 0.678192 S\n0.123047 0.390618 0.681921 S\n0.628719 0.645995 0.054577 S\n0.633648 0.148637 0.054674 S\n0.131406 0.898540 0.925949 S\n0.127407 0.394855 0.930122 S\n0.138121 0.896727 0.181356 S\n0.131980 0.398979 0.179072 S\n0.864401 0.138425 0.197450 S\n0.861899 0.636176 0.198443 S\n0.864840 0.139586 0.447460 S\n0.874623 0.640701 0.445153 S\n0.364083 0.388355 0.322311 S\n0.362648 0.887781 0.322921 S\n0.863667 0.143486 0.698341 S\n0.874484 0.647728 0.699207 S\n0.362599 0.388667 0.575007 S\n0.372718 0.896294 0.572510 S\n0.864171 0.141349 0.946621 S\n0.860448 0.639393 0.948379 S\n0.365871 0.390221 0.823887 S\n0.378493 0.896687 0.819972 S\n0.363692 0.389036 0.072784 S\n0.368972 0.888023 0.073893 S\n0.637335 0.354956 0.193949 S\n0.638727 0.855003 0.194507 S\n0.633506 0.354287 0.443713 S\n0.640049 0.853251 0.442362 S\n0.137942 0.604249 0.318781 S\n0.135817 0.104689 0.318938 S\n0.625575 0.354281 0.696542 S\n0.635870 0.850845 0.698018 S\n0.130769 0.599218 0.573037 S\n0.128498 0.105255 0.571094 S\n0.632555 0.358624 0.943542 S\n0.630055 0.854550 0.948761 S\n0.128715 0.602047 0.819704 S\n0.126485 0.104595 0.821329 S\n0.130035 0.605138 0.068984 S\n0.141940 0.106323 0.070573 S\n",
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"formula_full": "Rb48 Ag16 O32",
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"updated_at": "2021-11-28T01:35:15.316000Z",
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},
{
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],
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},
{
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}
]
}