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{
"id": "mp-1096014",
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{
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{
"id": "mp-1196127",
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"structure_string": "Zr2 S4 O26\n1.0\n-7.865698 0.000000 0.000000\n1.495368 7.894971 0.000000\n-0.235910 -1.564948 -8.800874\nZr S O\n2 4 26\ndirect\n0.773043 0.592120 0.811064 Zr\n0.226957 0.407880 0.188936 Zr\n0.528515 0.815492 0.807307 S\n0.471485 0.184508 0.192693 S\n0.092212 0.334678 0.801612 S\n0.907788 0.665322 0.198388 S\n0.973891 0.170330 0.798425 O\n0.026109 0.829670 0.201575 O\n0.235063 0.311616 0.697666 O\n0.764937 0.688384 0.302334 O\n0.156513 0.410340 0.960628 O\n0.843487 0.589660 0.039372 O\n0.996584 0.466767 0.756980 O\n0.003416 0.533233 0.243020 O\n0.584661 0.388244 0.820619 O\n0.415339 0.611756 0.179381 O\n0.550837 0.653507 0.691797 O\n0.449163 0.346493 0.308203 O\n0.535651 0.958865 0.726833 O\n0.464349 0.041135 0.273167 O\n0.687301 0.832817 0.908233 O\n0.312699 0.167183 0.091767 O\n0.368657 0.785395 0.892877 O\n0.631343 0.214605 0.107123 O\n0.028769 0.810517 0.585528 O\n0.971231 0.189483 0.414472 O\n0.734871 0.420445 0.602039 O\n0.265129 0.579555 0.397961 O\n0.009288 0.795940 0.731374 O\n0.990712 0.204060 0.268626 O\n0.171893 0.888972 0.548924 O\n0.828107 0.111028 0.451076 O\n",
"nsites": 32,
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"elements": [
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"density": 2.207934092343516,
"density_atomic": 0.05855127654007324,
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"formula_full": "Zr2 S4 O26",
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"energy": -188.58335079,
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},
{
"id": "mp-865160",
"created_at": "2022-09-04T14:40:04.813795Z",
"structure_string": "Mg1 Ge1 Ir2\n1.0\n0.000000 3.075752 3.075752\n3.075752 0.000000 3.075752\n3.075752 3.075752 0.000000\nMg Ge Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Ge\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-765284",
"created_at": "2022-09-04T14:40:04.816644Z",
"structure_string": "Li4 Mn8 F20\n1.0\n3.347186 7.336866 0.000000\n-3.347186 7.336866 0.000000\n0.000000 5.042972 8.758117\nLi Mn F\n4 8 20\ndirect\n0.698076 0.923875 0.318611 Li\n0.076125 0.301924 0.181389 Li\n0.923875 0.698076 0.818611 Li\n0.301924 0.076125 0.681389 Li\n0.778723 0.505876 0.648784 Mn\n0.172045 0.727118 0.985985 Mn\n0.272882 0.827955 0.514015 Mn\n0.505876 0.778723 0.148784 Mn\n0.494124 0.221277 0.851216 Mn\n0.727118 0.172045 0.485985 Mn\n0.827955 0.272882 0.014015 Mn\n0.221277 0.494124 0.351216 Mn\n0.898911 0.950928 0.137931 F\n0.119749 0.279492 0.539325 F\n0.438813 0.798076 0.642567 F\n0.153784 0.472137 0.183649 F\n0.527863 0.846216 0.316351 F\n0.613329 0.353567 0.897636 F\n0.646433 0.386671 0.602364 F\n0.049072 0.101089 0.362069 F\n0.279492 0.119749 0.039325 F\n0.201924 0.561187 0.857433 F\n0.798076 0.438813 0.142567 F\n0.720508 0.880251 0.960675 F\n0.950928 0.898911 0.637931 F\n0.353567 0.613329 0.397636 F\n0.386671 0.646433 0.102364 F\n0.472137 0.153784 0.683649 F\n0.846216 0.527863 0.816351 F\n0.561187 0.201924 0.357433 F\n0.880251 0.720508 0.460675 F\n0.101089 0.049072 0.862069 F\n",
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"elements": [
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"density": 3.2705631867635208,
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"volume": 430.1611375044825,
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"formula_full": "Li4 Mn8 F20",
"formula_reduced": "LiMn2F5",
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"updated_at": "2021-11-28T01:34:49.126000Z",
"spacegroup": 15
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{
"id": "mp-1191056",
"created_at": "2022-09-04T14:40:04.819888Z",
"structure_string": "Cd4 I4 O16\n1.0\n4.930886 0.000000 0.000000\n0.000000 6.933728 0.000000\n0.000000 0.000000 11.124150\nCd I O\n4 4 16\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.984807 0.750000 0.786313 I\n0.515193 0.750000 0.286313 I\n0.015193 0.250000 0.213687 I\n0.484807 0.250000 0.713687 I\n0.769522 0.954500 0.830812 O\n0.730478 0.545500 0.330812 O\n0.230478 0.454500 0.169188 O\n0.269522 0.045500 0.669188 O\n0.230478 0.045500 0.169188 O\n0.269522 0.454500 0.669188 O\n0.769522 0.545500 0.830812 O\n0.730478 0.954500 0.330812 O\n0.209388 0.750000 0.929276 O\n0.290612 0.750000 0.429276 O\n0.790612 0.250000 0.070724 O\n0.709388 0.250000 0.570724 O\n0.854660 0.750000 0.617031 O\n0.645340 0.750000 0.117031 O\n0.145340 0.250000 0.382969 O\n0.354660 0.250000 0.882969 O\n",
"nsites": 24,
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"elements": [
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"density": 5.297141990488425,
"density_atomic": 0.06310338298996193,
"volume": 380.32826233448947,
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"formula_full": "Cd4 I4 O16",
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{
"id": "mp-1643334",
"created_at": "2022-09-04T14:40:04.823249Z",
"structure_string": "Ba2 Sr8 Fe10 O30\n1.0\n-0.001003 3.941178 3.938968\n-7.884741 -0.000749 0.002752\n-3.947252 -7.885867 11.821415\nBa Sr Fe O\n2 8 10 30\ndirect\n0.499978 0.250188 0.000033 Ba\n0.500016 0.749807 0.999989 Ba\n0.899392 0.149599 0.201247 Sr\n0.899523 0.649191 0.201180 Sr\n0.100591 0.850392 0.798773 Sr\n0.100476 0.350809 0.798838 Sr\n0.299887 0.049871 0.400489 Sr\n0.299642 0.549668 0.400470 Sr\n0.700116 0.950144 0.599487 Sr\n0.700347 0.450328 0.599513 Sr\n0.000008 0.499985 0.999984 Fe\n0.000000 0.000003 0.999980 Fe\n0.601488 0.101560 0.796935 Fe\n0.600679 0.600696 0.798456 Fe\n0.399326 0.399313 0.201541 Fe\n0.398517 0.898427 0.203081 Fe\n0.799603 0.299692 0.400715 Fe\n0.799565 0.799586 0.400842 Fe\n0.200425 0.200404 0.599154 Fe\n0.200407 0.700304 0.599277 Fe\n0.999900 0.243208 0.999928 O\n0.000099 0.756801 0.000072 O\n0.999417 0.250165 0.500158 O\n0.000592 0.749839 0.499835 O\n0.500244 0.249818 0.500140 O\n0.499758 0.750186 0.499853 O\n0.603300 0.857748 0.792522 O\n0.603961 0.349896 0.792552 O\n0.396705 0.142250 0.207479 O\n0.396040 0.650109 0.207452 O\n0.799165 0.049522 0.400917 O\n0.799457 0.549540 0.400895 O\n0.200829 0.950480 0.599087 O\n0.200537 0.450457 0.599104 O\n0.806468 0.053019 0.894458 O\n0.805377 0.553253 0.893402 O\n0.194621 0.446749 0.106596 O\n0.193527 0.946977 0.105550 O\n0.299793 0.052916 0.894533 O\n0.300660 0.553450 0.893664 O\n0.699348 0.446555 0.106338 O\n0.700217 0.947084 0.105476 O\n0.400671 0.151222 0.697353 O\n0.401771 0.651951 0.696220 O\n0.598243 0.348053 0.303780 O\n0.599322 0.848771 0.302652 O\n0.901919 0.151393 0.697355 O\n0.901810 0.652094 0.696015 O\n0.098186 0.347911 0.303984 O\n0.098077 0.848613 0.302647 O\n",
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{
"id": "mp-1147591",
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"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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"structure_string": "Li12 Al8 Fe4 O24\n1.0\n10.217039 0.000000 0.000000\n0.000000 5.886939 0.000000\n0.000000 5.799644 8.110216\nLi Al Fe O\n12 8 4 24\ndirect\n0.504887 0.204358 0.139189 Li\n0.846625 0.191794 0.123760 Li\n0.499176 0.740267 0.614288 Li\n0.346625 0.808206 0.376240 Li\n0.999176 0.259733 0.885712 Li\n0.004887 0.795642 0.360811 Li\n0.995113 0.204358 0.639189 Li\n0.000824 0.740267 0.114288 Li\n0.653375 0.191794 0.623760 Li\n0.500824 0.259733 0.385712 Li\n0.153375 0.808206 0.876240 Li\n0.495113 0.795642 0.860811 Li\n0.167659 0.212721 0.120892 Al\n0.838689 0.702078 0.626265 Al\n0.667659 0.787279 0.379108 Al\n0.338689 0.297922 0.873735 Al\n0.661311 0.702078 0.126265 Al\n0.332341 0.212721 0.620892 Al\n0.161311 0.297922 0.373735 Al\n0.832341 0.787279 0.879108 Al\n0.164041 0.710866 0.626335 Fe\n0.664041 0.289134 0.873665 Fe\n0.335959 0.710866 0.126335 Fe\n0.835959 0.289134 0.373665 Fe\n0.173565 0.988581 0.373924 O\n0.822580 0.491021 0.863001 O\n0.519933 0.936045 0.377523 O\n0.497425 0.433898 0.871539 O\n0.189878 0.465406 0.877426 O\n0.823615 0.939258 0.387148 O\n0.323615 0.060742 0.112852 O\n0.689878 0.534594 0.622574 O\n0.997425 0.566102 0.628461 O\n0.019933 0.063955 0.122477 O\n0.673565 0.011419 0.126076 O\n0.322580 0.508979 0.636999 O\n0.677420 0.491021 0.363001 O\n0.326435 0.988581 0.873924 O\n0.980067 0.936045 0.877523 O\n0.002575 0.433898 0.371539 O\n0.310122 0.465406 0.377426 O\n0.676385 0.939258 0.887148 O\n0.176385 0.060742 0.612852 O\n0.810122 0.534594 0.122574 O\n0.502575 0.566102 0.128461 O\n0.480067 0.063955 0.622477 O\n0.177420 0.508979 0.136999 O\n0.826435 0.011419 0.626076 O\n",
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