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{
"id": "mp-1194939",
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"structure_string": "Na12 Mn3 S6 O24 F8\n1.0\n9.338364 -0.005250 -2.531862\n-4.333350 7.754014 -3.916690\n-0.006256 -0.004820 9.796595\nNa Mn S O F\n12 3 6 24 8\ndirect\n0.695685 0.050307 0.204163 Na\n0.304315 0.949693 0.795837 Na\n0.154599 0.144780 0.440800 Na\n0.845401 0.855220 0.559200 Na\n0.111855 0.679395 0.984901 Na\n0.888145 0.320605 0.015099 Na\n0.660431 0.425205 0.214520 Na\n0.339569 0.574795 0.785480 Na\n0.671737 0.500107 0.633760 Na\n0.328263 0.499893 0.366240 Na\n0.781120 0.716780 0.082556 Na\n0.218880 0.283220 0.917444 Na\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.090345 0.762310 0.356873 S\n0.909655 0.237690 0.643127 S\n0.535736 0.334577 0.816450 S\n0.464264 0.665423 0.183550 S\n0.394635 0.126776 0.227577 S\n0.605365 0.873224 0.772423 S\n0.674209 0.389516 0.972556 O\n0.325791 0.610484 0.027444 O\n0.569169 0.257052 0.670354 O\n0.430831 0.742948 0.329646 O\n0.947929 0.790544 0.358200 O\n0.052071 0.209456 0.641800 O\n0.419482 0.290444 0.362350 O\n0.580518 0.709556 0.637650 O\n0.532387 0.491532 0.827773 O\n0.467613 0.508468 0.172227 O\n0.377643 0.211179 0.789432 O\n0.622357 0.788821 0.210567 O\n0.234398 0.930476 0.421138 O\n0.765602 0.069524 0.578862 O\n0.450730 0.152364 0.107932 O\n0.549270 0.847636 0.892068 O\n0.047304 0.631989 0.184538 O\n0.952696 0.368011 0.815462 O\n0.136929 0.703686 0.473937 O\n0.863071 0.296314 0.526063 O\n0.487915 0.057239 0.300690 O\n0.512085 0.942761 0.699310 O\n0.215214 0.994734 0.133922 O\n0.784786 0.005266 0.866078 O\n0.834210 0.571036 0.505184 F\n0.165790 0.428964 0.494816 F\n0.937846 0.017221 0.174589 F\n0.062154 0.982779 0.825411 F\n0.863759 0.343406 0.265198 F\n0.136241 0.656594 0.734802 F\n0.895836 0.755536 0.902559 F\n0.104164 0.244464 0.097441 F\n",
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"formula_full": "Na12 Mn3 S6 O24 F8",
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"energy": -327.34329682,
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},
{
"id": "mp-1342613",
"created_at": "2022-09-04T14:48:06.293967Z",
"structure_string": "Na12 Mn3 S6 O24 F8\n1.0\n9.675505 0.000000 0.000000\n-3.161654 9.178620 0.000000\n-2.569585 -5.066624 7.981221\nNa Mn S O F\n12 3 6 24 8\ndirect\n0.491522 0.846144 0.204163 Na\n0.508478 0.153856 0.795837 Na\n0.713798 0.703980 0.440800 Na\n0.286202 0.296020 0.559200 Na\n0.126954 0.694494 0.984901 Na\n0.873046 0.305506 0.015099 Na\n0.445911 0.210684 0.214520 Na\n0.554089 0.789316 0.785480 Na\n0.037977 0.866347 0.633760 Na\n0.962023 0.133653 0.366240 Na\n0.698563 0.634224 0.082556 Na\n0.301437 0.365776 0.917444 Na\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.733473 0.405438 0.356873 S\n0.266527 0.594562 0.643127 S\n0.719287 0.518127 0.816450 S\n0.280713 0.481873 0.183550 S\n0.167058 0.899199 0.227577 S\n0.832942 0.100801 0.772423 S\n0.701652 0.416959 0.972556 O\n0.298348 0.583041 0.027444 O\n0.898814 0.586697 0.670354 O\n0.101186 0.413303 0.329646 O\n0.589729 0.432345 0.358200 O\n0.410271 0.567655 0.641800 O\n0.057132 0.928094 0.362350 O\n0.942868 0.071906 0.637650 O\n0.704614 0.663759 0.827773 O\n0.295386 0.336241 0.172227 O\n0.588211 0.421746 0.789432 O\n0.411789 0.578254 0.210567 O\n0.813260 0.509338 0.421138 O\n0.186740 0.490662 0.578862 O\n0.342798 0.044432 0.107932 O\n0.657202 0.955568 0.892068 O\n0.862766 0.447451 0.184538 O\n0.137234 0.552549 0.815462 O\n0.662993 0.229749 0.473937 O\n0.337007 0.770251 0.526063 O\n0.187225 0.756549 0.300690 O\n0.812775 0.243451 0.699310 O\n0.081292 0.860812 0.133922 O\n0.918708 0.139188 0.866078 O\n0.329025 0.065852 0.505184 F\n0.670975 0.934148 0.494816 F\n0.763258 0.842633 0.174588 F\n0.236742 0.157367 0.825411 F\n0.598560 0.078208 0.265198 F\n0.401440 0.921792 0.734802 F\n0.993276 0.852977 0.902559 F\n0.006724 0.147023 0.097441 F\n",
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"formula_full": "Na12 Mn3 S6 O24 F8",
"formula_reduced": "Na12Mn3S6(O3F)8",
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{
"id": "mp-541863",
"created_at": "2022-09-04T14:42:15.675709Z",
"structure_string": "Zn1 Hg1 C4 S4 N4\n1.0\n-5.636960 5.636960 2.377193\n5.636960 -5.636960 2.377193\n5.636960 5.636960 -2.377193\nZn Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.000000 0.000000 0.000000 Hg\n0.180682 0.382428 0.352497 C\n0.617572 0.970069 0.798254 C\n0.171816 0.819318 0.201746 C\n0.029931 0.828184 0.647503 C\n0.402918 0.446454 0.277738 S\n0.553546 0.831283 0.956464 S\n0.874820 0.597082 0.043536 S\n0.168717 0.125180 0.722262 S\n0.028048 0.343413 0.410310 N\n0.656587 0.066897 0.684635 N\n0.382261 0.971952 0.315365 N\n0.933103 0.617739 0.589690 N\n",
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],
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"formula_full": "Zn1 Hg1 C4 S4 N4",
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"energy": -90.13813129,
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{
"id": "mp-1222150",
"created_at": "2022-09-04T14:41:04.118898Z",
"structure_string": "Mg4 Al1 B10\n1.0\n1.534907 -2.658537 0.000000\n1.534907 2.658537 0.000000\n0.000000 0.000000 17.259121\nMg Al B\n4 1 10\ndirect\n0.000000 0.000000 0.800975 Mg\n0.000000 0.000000 0.600075 Mg\n0.000000 0.000000 0.399925 Mg\n0.000000 0.000000 0.199025 Mg\n0.000000 0.000000 0.000000 Al\n0.666667 0.333333 0.908360 B\n0.666667 0.333333 0.701321 B\n0.666667 0.333333 0.500000 B\n0.666667 0.333333 0.298679 B\n0.666667 0.333333 0.091640 B\n0.333333 0.666667 0.908360 B\n0.333333 0.666667 0.701321 B\n0.333333 0.666667 0.500000 B\n0.333333 0.666667 0.298679 B\n0.333333 0.666667 0.091640 B\n",
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{
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"structure_string": "Mn2 V2 H8 O4 F10\n1.0\n5.925589 0.000579 2.989180\n-4.012329 6.375158 0.586583\n-6.020841 -0.003660 4.565733\nMn V H O F\n2 2 8 4 10\ndirect\n0.999995 0.999998 0.000003 Mn\n0.499991 0.499988 0.499996 Mn\n0.000000 0.500001 0.000000 V\n0.000001 0.000001 0.500000 V\n0.475935 0.193207 0.990886 H\n0.791850 0.306792 0.509117 H\n0.524061 0.009118 0.806792 H\n0.208158 0.490887 0.693206 H\n0.524066 0.806795 0.009114 H\n0.208151 0.693209 0.490883 H\n0.475940 0.990883 0.193208 H\n0.791843 0.509114 0.306794 H\n0.373531 0.070572 0.070556 O\n0.732408 0.429443 0.429427 O\n0.626470 0.929429 0.929444 O\n0.267593 0.570558 0.570572 O\n0.928542 0.249887 0.250112 F\n0.071460 0.750114 0.749888 F\n0.077381 0.911936 0.337185 F\n0.328117 0.588068 0.162652 F\n0.922625 0.662666 0.088062 F\n0.671726 0.837201 0.411928 F\n0.922621 0.088065 0.662816 F\n0.671884 0.411933 0.837348 F\n0.077376 0.337335 0.911938 F\n0.328275 0.162801 0.588072 F\n",
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{
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"structure_string": "V8 F32\n1.0\n7.441521 0.000000 0.000000\n0.000000 7.675829 0.000000\n0.000000 0.000000 10.779583\nV F\n8 32\ndirect\n0.999836 0.607018 0.246272 V\n0.500164 0.607018 0.246272 V\n0.000164 0.107018 0.253728 V\n0.499836 0.107018 0.253728 V\n0.999836 0.892982 0.746272 V\n0.500164 0.892982 0.746272 V\n0.499836 0.392982 0.753728 V\n0.000164 0.392982 0.753728 V\n0.060364 0.627396 0.088365 F\n0.439636 0.627396 0.088365 F\n0.065219 0.093834 0.096591 F\n0.434781 0.093834 0.096591 F\n0.750000 0.560536 0.195244 F\n0.750000 0.154439 0.204838 F\n0.446374 0.358343 0.246700 F\n0.053626 0.358343 0.246700 F\n0.946374 0.858343 0.253300 F\n0.553626 0.858343 0.253300 F\n0.250000 0.654439 0.295162 F\n0.250000 0.060536 0.304756 F\n0.934781 0.593834 0.403409 F\n0.565219 0.593834 0.403409 F\n0.939636 0.127396 0.411635 F\n0.560364 0.127396 0.411635 F\n0.060364 0.872604 0.588365 F\n0.439636 0.872604 0.588365 F\n0.065219 0.406166 0.596591 F\n0.434781 0.406166 0.596591 F\n0.750000 0.939464 0.695244 F\n0.750000 0.345561 0.704838 F\n0.053626 0.141657 0.746700 F\n0.446374 0.141657 0.746700 F\n0.553626 0.641657 0.753300 F\n0.946374 0.641657 0.753300 F\n0.250000 0.845561 0.795162 F\n0.250000 0.439464 0.804756 F\n0.565219 0.906166 0.903409 F\n0.934781 0.906166 0.903409 F\n0.560364 0.372604 0.911635 F\n0.939636 0.372604 0.911635 F\n",
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{
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"structure_string": "Li4 V4 Si4 O16\n1.0\n5.125583 0.000004 0.064180\n0.000007 10.384159 -0.000002\n0.061655 -0.000001 6.834449\nLi V Si O\n4 4 4 16\ndirect\n0.192712 0.149136 0.505236 Li\n0.307287 0.649136 0.994761 Li\n0.692696 0.350852 0.005265 Li\n0.807301 0.850852 0.494735 Li\n0.686666 0.332122 0.509958 V\n0.813330 0.832116 0.990051 V\n0.186738 0.167886 0.009920 V\n0.313267 0.667886 0.490079 V\n0.188944 0.407339 0.260700 Si\n0.311056 0.907338 0.239301 Si\n0.689005 0.092665 0.760676 Si\n0.810995 0.592665 0.739325 Si\n0.126899 0.622261 0.731577 O\n0.373101 0.122261 0.768420 O\n0.626952 0.877730 0.231548 O\n0.873048 0.377732 0.268451 O\n0.179908 0.834298 0.050555 O\n0.320094 0.334298 0.449443 O\n0.679856 0.665698 0.550575 O\n0.820146 0.165697 0.949427 O\n0.190767 0.841754 0.441701 O\n0.309230 0.341756 0.058297 O\n0.690749 0.658259 0.941725 O\n0.809253 0.158257 0.558276 O\n0.248332 0.062398 0.238149 O\n0.251670 0.562399 0.261849 O\n0.748281 0.437603 0.738189 O\n0.751718 0.937603 0.761810 O\n",
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{
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"structure_string": "K6 Sm2 As4 S16\n1.0\n9.618867 5.289721 0.000000\n-9.618867 5.289721 0.000000\n0.000000 4.198851 8.032273\nK Sm As S\n6 2 4 16\ndirect\n0.004675 0.995325 0.750000 K\n0.739310 0.260690 0.250000 K\n0.500000 0.500000 0.000000 K\n0.260690 0.739310 0.750000 K\n0.995325 0.004675 0.250000 K\n0.500000 0.500000 0.500000 K\n0.242841 0.757159 0.250000 Sm\n0.757159 0.242841 0.750000 Sm\n0.657166 0.905815 0.102811 As\n0.905815 0.657166 0.602811 As\n0.094185 0.342834 0.397189 As\n0.342834 0.094185 0.897189 As\n0.239498 0.266431 0.372018 S\n0.132927 0.842793 0.020831 S\n0.140581 0.496681 0.155567 S\n0.266431 0.239498 0.872018 S\n0.842793 0.132927 0.520831 S\n0.496681 0.140581 0.655567 S\n0.125434 0.470986 0.558019 S\n0.470986 0.125434 0.058019 S\n0.859419 0.503319 0.844433 S\n0.874566 0.529014 0.441981 S\n0.529014 0.874566 0.941981 S\n0.503319 0.859419 0.344433 S\n0.760502 0.733569 0.627982 S\n0.733569 0.760502 0.127982 S\n0.157207 0.867073 0.479169 S\n0.867073 0.157207 0.979169 S\n",
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{
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{
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"structure_string": "Rb2 Mn1 Cl4 O2\n1.0\n5.957843 0.000000 0.000000\n0.383500 6.811007 0.000000\n0.663441 3.306506 5.972801\nRb Mn Cl O\n2 1 4 2\ndirect\n0.242988 0.135253 0.172031 Rb\n0.757012 0.864747 0.827969 Rb\n0.000000 0.500000 0.500000 Mn\n0.788342 0.359262 0.851561 Cl\n0.211658 0.640738 0.148439 Cl\n0.236939 0.178348 0.647305 Cl\n0.763061 0.821652 0.352695 Cl\n0.829114 0.358428 0.420944 O\n0.170886 0.641572 0.579056 O\n",
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]
}