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{
"id": "mp-1199897",
"created_at": "2022-09-04T14:45:16.308580Z",
"structure_string": "Ca2 Co2 B2 P4 H10 O22\n1.0\n6.568902 0.013414 0.761576\n1.810662 7.215413 2.832862\n-0.112146 -0.013453 8.922593\nCa Co B P H O\n2 2 2 4 10 22\ndirect\n0.913146 0.450813 0.840540 Ca\n0.086854 0.549187 0.159460 Ca\n0.673248 0.325375 0.596727 Co\n0.326752 0.674625 0.403273 Co\n0.538855 0.980667 0.209328 B\n0.461145 0.019333 0.790672 B\n0.437972 0.286322 0.935715 P\n0.562028 0.713678 0.064285 P\n0.797034 0.737094 0.450968 P\n0.202966 0.262906 0.549032 P\n0.734409 0.949387 0.678395 H\n0.265591 0.050613 0.321605 H\n0.709508 0.148649 0.379597 H\n0.290492 0.851351 0.620403 H\n0.911524 0.227381 0.378491 H\n0.088476 0.772619 0.621509 H\n0.840398 0.131053 0.108412 H\n0.159602 0.868947 0.891588 H\n0.091166 0.075808 0.111823 H\n0.908834 0.924192 0.888177 H\n0.239493 0.427990 0.955322 O\n0.760507 0.572010 0.044678 O\n0.604870 0.366339 0.821458 O\n0.395130 0.633661 0.178542 O\n0.636044 0.851145 0.123358 O\n0.363956 0.148855 0.876642 O\n0.543248 0.172267 0.105482 O\n0.456752 0.827733 0.894518 O\n0.839842 0.743161 0.615599 O\n0.160158 0.256839 0.384401 O\n0.003560 0.685551 0.360744 O\n0.996440 0.314449 0.639256 O\n0.650011 0.609568 0.463963 O\n0.349989 0.390432 0.536037 O\n0.673254 0.943157 0.348191 O\n0.326746 0.056843 0.651809 O\n0.673886 0.037968 0.736457 O\n0.326114 0.962032 0.263543 O\n0.758708 0.243896 0.402061 O\n0.241292 0.756104 0.597939 O\n0.966334 0.174549 0.065357 O\n0.033666 0.825451 0.934643 O\n",
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"volume_molar": 6.072816377513874,
"formula_full": "Ca2 Co2 B2 P4 H10 O22",
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},
{
"id": "mp-1198285",
"created_at": "2022-09-04T14:45:17.155852Z",
"structure_string": "Cu6 P8 H16 N4 O24 F8\n1.0\n-7.965593 0.000000 0.665549\n-0.007516 0.000000 -9.227262\n0.000000 -9.676351 0.000000\nCu P H N O F\n6 8 16 4 24 8\ndirect\n0.613514 0.181625 0.854562 Cu\n0.386486 0.318375 0.354562 Cu\n0.386486 0.818375 0.145438 Cu\n0.613514 0.681625 0.645438 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.187281 0.520474 0.177066 P\n0.812719 0.979526 0.677066 P\n0.812719 0.479527 0.822934 P\n0.187281 0.020473 0.322934 P\n0.394778 0.387461 0.691308 P\n0.605222 0.112539 0.191308 P\n0.605222 0.612539 0.308692 P\n0.394778 0.887461 0.808692 P\n0.182107 0.281267 0.997253 H\n0.817893 0.218733 0.497253 H\n0.817893 0.718733 0.002747 H\n0.182107 0.781267 0.502747 H\n0.125888 0.107595 0.041061 H\n0.874112 0.392405 0.541061 H\n0.874112 0.892405 0.958939 H\n0.125888 0.607595 0.458939 H\n0.008720 0.195631 0.922614 H\n0.991280 0.304369 0.422614 H\n0.991280 0.804369 0.077386 H\n0.008720 0.695631 0.577386 H\n0.204699 0.144806 0.885647 H\n0.795301 0.355194 0.385647 H\n0.795301 0.855194 0.114353 H\n0.204699 0.644806 0.614353 H\n0.126722 0.181574 0.960940 N\n0.873278 0.318426 0.460940 N\n0.873278 0.818426 0.039060 N\n0.126722 0.681574 0.539060 N\n0.469853 0.355127 0.836126 O\n0.530147 0.144873 0.336126 O\n0.530147 0.644873 0.163874 O\n0.469853 0.855127 0.663874 O\n0.278650 0.440767 0.064140 O\n0.721350 0.059233 0.564140 O\n0.721350 0.559233 0.935860 O\n0.278650 0.940767 0.435860 O\n0.409874 0.550786 0.661855 O\n0.590126 0.949214 0.161855 O\n0.590126 0.449214 0.338145 O\n0.409874 0.050786 0.838145 O\n0.182914 0.684084 0.156986 O\n0.817086 0.815916 0.656986 O\n0.817086 0.315916 0.843014 O\n0.182914 0.184084 0.343014 O\n0.232448 0.478313 0.325124 O\n0.767552 0.021687 0.825124 O\n0.767552 0.521687 0.674876 O\n0.232448 0.978313 0.174876 O\n0.443575 0.284700 0.581219 O\n0.556425 0.215300 0.081219 O\n0.556425 0.715300 0.418781 O\n0.443575 0.784700 0.918781 O\n0.998953 0.456365 0.155762 F\n0.001047 0.043635 0.655762 F\n0.001047 0.543635 0.844238 F\n0.998953 0.956365 0.344238 F\n0.196384 0.355836 0.712570 F\n0.803616 0.144164 0.212570 F\n0.803616 0.644164 0.287430 F\n0.196384 0.855836 0.787430 F\n",
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"volume": 711.2661395581691,
"volume_molar": 6.489916379153179,
"formula_full": "Cu6 P8 H16 N4 O24 F8",
"formula_reduced": "Cu3P4H8N2(O3F)4",
"formula_anonymous": "A2B3C4D4E8F12",
"energy": -408.53967947,
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},
{
"id": "mp-772237",
"created_at": "2022-09-04T14:45:10.764528Z",
"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n6.531174 0.000000 0.000000\n0.000000 8.547314 0.000000\n0.000000 0.718795 10.050244\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.001291 0.255496 0.627444 Na\n0.501291 0.744504 0.372556 Na\n0.262661 0.090490 0.877374 Li\n0.241643 0.088032 0.373424 Li\n0.477437 0.276172 0.620530 Li\n0.019654 0.273339 0.124553 Li\n0.478446 0.273250 0.124223 Li\n0.519654 0.726661 0.875447 Li\n0.978446 0.726750 0.875777 Li\n0.977437 0.723828 0.379470 Li\n0.741643 0.911968 0.626576 Li\n0.762661 0.909510 0.122626 Li\n0.751652 0.336622 0.896389 Fe\n0.743245 0.342806 0.390786 Fe\n0.243245 0.657194 0.609214 Fe\n0.251652 0.663378 0.103611 Fe\n0.256975 0.410859 0.858188 P\n0.243078 0.408888 0.354110 P\n0.743078 0.591112 0.645890 P\n0.756975 0.589141 0.141812 P\n0.747628 0.033934 0.858856 C\n0.758213 0.041141 0.353124 C\n0.258213 0.958859 0.646876 C\n0.247628 0.966066 0.141144 C\n0.282477 0.101321 0.678645 O\n0.245063 0.111962 0.168885 O\n0.754125 0.075114 0.979796 O\n0.755326 0.076396 0.476868 O\n0.743610 0.143005 0.760971 O\n0.735647 0.152737 0.258647 O\n0.065786 0.309944 0.902280 O\n0.438895 0.308844 0.916378 O\n0.057138 0.301210 0.394234 O\n0.430213 0.311590 0.410498 O\n0.270778 0.427532 0.703208 O\n0.728516 0.429125 0.588447 O\n0.256245 0.430172 0.198852 O\n0.754261 0.423286 0.090778 O\n0.254261 0.576714 0.909222 O\n0.756245 0.569828 0.801148 O\n0.228516 0.570875 0.411553 O\n0.770778 0.572468 0.296792 O\n0.557138 0.698790 0.605766 O\n0.930213 0.688410 0.589502 O\n0.565786 0.690056 0.097720 O\n0.938895 0.691156 0.083622 O\n0.235647 0.847263 0.741353 O\n0.243610 0.856995 0.239029 O\n0.255326 0.923604 0.523132 O\n0.254125 0.924886 0.020204 O\n0.745063 0.888038 0.831115 O\n0.782477 0.898679 0.321355 O\n",
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"density": 2.837461920253643,
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
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"spacegroup": 4
},
{
"id": "mp-1198749",
"created_at": "2022-09-04T14:45:20.815752Z",
"structure_string": "Ca4 Al4 Si12 Sn2 H12 O44\n1.0\n-0.016764 0.000000 -7.560446\n0.000000 -7.829881 0.000000\n-15.726889 0.000000 3.105950\nCa Al Si Sn H O\n4 4 12 2 12 44\ndirect\n0.997345 0.811338 0.200430 Ca\n0.002655 0.311338 0.299570 Ca\n0.002655 0.188662 0.799570 Ca\n0.997345 0.688662 0.700430 Ca\n0.320416 0.521764 0.228599 Al\n0.679584 0.021764 0.271401 Al\n0.679584 0.478236 0.771401 Al\n0.320416 0.978236 0.728599 Al\n0.287015 0.669238 0.043678 Si\n0.712985 0.169238 0.456322 Si\n0.712985 0.330762 0.956322 Si\n0.287015 0.830762 0.543678 Si\n0.693664 0.645253 0.333569 Si\n0.306336 0.145253 0.166431 Si\n0.306336 0.354747 0.666431 Si\n0.693664 0.854747 0.833569 Si\n0.667621 0.716295 0.006988 Si\n0.332379 0.216295 0.493012 Si\n0.332379 0.283705 0.993012 Si\n0.667621 0.783705 0.506988 Si\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.725473 0.509567 0.188446 H\n0.274527 0.009567 0.311554 H\n0.274527 0.490433 0.811554 H\n0.725473 0.990433 0.688446 H\n0.847156 0.467996 0.121410 H\n0.152844 0.967996 0.378590 H\n0.152844 0.532004 0.878590 H\n0.847156 0.032004 0.621410 H\n0.215936 0.631892 0.356655 H\n0.784064 0.131892 0.143345 H\n0.784064 0.368108 0.643345 H\n0.215936 0.868108 0.856655 H\n0.163284 0.698418 0.479725 O\n0.836716 0.198417 0.020275 O\n0.836716 0.301582 0.520275 O\n0.163284 0.801582 0.979725 O\n0.265106 0.483917 0.992594 O\n0.734894 0.983917 0.507406 O\n0.734894 0.516083 0.007406 O\n0.265106 0.016083 0.492594 O\n0.762972 0.809453 0.284726 O\n0.237028 0.309453 0.215274 O\n0.237028 0.190547 0.715274 O\n0.762972 0.690547 0.784726 O\n0.861989 0.522284 0.375454 O\n0.138011 0.022284 0.124546 O\n0.138011 0.477716 0.624546 O\n0.861989 0.977716 0.875454 O\n0.233982 0.644074 0.136666 O\n0.766018 0.144074 0.363334 O\n0.766018 0.355926 0.863334 O\n0.233982 0.855926 0.636666 O\n0.835416 0.832323 0.054731 O\n0.164584 0.332323 0.445269 O\n0.164584 0.167677 0.945269 O\n0.835416 0.667677 0.554731 O\n0.553511 0.533934 0.264560 O\n0.446489 0.033934 0.235440 O\n0.446489 0.466066 0.735440 O\n0.553511 0.966066 0.764560 O\n0.852240 0.503276 0.181096 O\n0.147760 0.003276 0.318904 O\n0.147760 0.496724 0.818904 O\n0.852240 0.996724 0.681096 O\n0.181460 0.605230 0.296319 O\n0.818540 0.105230 0.203681 O\n0.818540 0.394770 0.703681 O\n0.181460 0.894770 0.796319 O\n0.501789 0.724095 0.058692 O\n0.498211 0.224095 0.441308 O\n0.498211 0.275905 0.941308 O\n0.501789 0.775905 0.558692 O\n0.593517 0.723376 0.408356 O\n0.406483 0.223376 0.091644 O\n0.406483 0.276624 0.591644 O\n0.593517 0.776624 0.908356 O\n",
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"elements": [
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"density": 2.77901487520725,
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"volume": 931.3985081168238,
"volume_molar": 7.191042204530149,
"formula_full": "Ca4 Al4 Si12 Sn2 H12 O44",
"formula_reduced": "Ca2Al2Si6Sn(H3O11)2",
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"updated_at": "2021-11-28T01:37:02.913000Z",
"spacegroup": 14
},
{
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"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
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],
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"formula_full": "Li2 V2 Cr2 P4 O16 F4",
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{
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"structure_string": "Li4 Ti1 Fe2 Ni3 P6 O24\n1.0\n8.503460 -0.123252 -0.068396\n4.179100 7.519115 -0.068108\n4.194371 2.445263 7.101911\nLi Ti Fe Ni P O\n4 1 2 3 6 24\ndirect\n0.743124 0.151503 0.361629 Li\n0.296607 0.848859 0.640438 Li\n0.637825 0.297372 0.851486 Li\n0.851994 0.636917 0.301147 Li\n0.851310 0.844834 0.851411 Ti\n0.011915 0.000146 0.998878 Fe\n0.490008 0.503950 0.500762 Fe\n0.144146 0.148423 0.145216 Ni\n0.358733 0.354660 0.352418 Ni\n0.644301 0.648104 0.649764 Ni\n0.243542 0.547650 0.960935 P\n0.555115 0.962497 0.246601 P\n0.945389 0.243220 0.539848 P\n0.051800 0.743034 0.447994 P\n0.446298 0.044872 0.750825 P\n0.749280 0.444186 0.044902 P\n0.122170 0.277303 0.498145 O\n0.295618 0.529678 0.115514 O\n0.066536 0.905478 0.261320 O\n0.561948 0.109153 0.294268 O\n0.990843 0.811488 0.616032 O\n0.242335 0.586315 0.451264 O\n0.253686 0.080328 0.901842 O\n0.474006 0.224464 0.582815 O\n0.156931 0.407301 0.008740 O\n0.599112 0.440658 0.240814 O\n0.101551 0.759813 0.904899 O\n0.400394 0.033431 0.168713 O\n0.613509 0.975426 0.825853 O\n0.901148 0.248205 0.073128 O\n0.411618 0.548409 0.768149 O\n0.819578 0.610033 0.983703 O\n0.542756 0.774667 0.416646 O\n0.761661 0.897608 0.101899 O\n0.758269 0.418984 0.549389 O\n0.954568 0.175325 0.400624 O\n0.469739 0.891850 0.691320 O\n0.899183 0.100979 0.749972 O\n0.683785 0.473360 0.893766 O\n0.897667 0.676516 0.479930 O\n",
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"structure_string": "Ca1 Mn25 Fe1 Si4 Sb1 O44\n1.0\n-3.393746 -5.878698 -0.000032\n6.789118 -0.001000 -11.353691\n10.177040 -5.876275 -0.004461\nCa Mn Fe Si Sb O\n1 25 1 4 1 44\ndirect\n0.499692 0.999555 0.499861 Ca\n0.249367 0.999909 0.750781 Mn\n0.750501 0.999956 0.249230 Mn\n0.999042 0.998112 0.500902 Mn\n0.500971 0.001842 0.999095 Mn\n0.750526 0.999914 0.750809 Mn\n0.249454 0.999955 0.249240 Mn\n0.003892 0.499552 0.994554 Mn\n0.495942 0.500319 0.505451 Mn\n0.749872 0.499789 0.750008 Mn\n0.250202 0.500455 0.249785 Mn\n0.495685 0.499566 0.994514 Mn\n0.004405 0.500308 0.505517 Mn\n0.000082 0.999927 0.000565 Mn\n0.364986 0.232746 0.467306 Mn\n0.867263 0.234199 0.966525 Mn\n0.867623 0.232668 0.467314 Mn\n0.366925 0.234293 0.966458 Mn\n0.116678 0.233309 0.716722 Mn\n0.616843 0.233752 0.215432 Mn\n0.632842 0.764285 0.533841 Mn\n0.134551 0.768770 0.032463 Mn\n0.131301 0.764159 0.533870 Mn\n0.634280 0.768851 0.032477 Mn\n0.883940 0.767819 0.282663 Mn\n0.382510 0.765043 0.785015 Mn\n0.250143 0.500194 0.749937 Fe\n0.867888 0.735810 0.798250 Si\n0.368013 0.736009 0.299187 Si\n0.132072 0.264160 0.200287 Si\n0.632080 0.264067 0.702288 Si\n0.749932 0.499825 0.250162 Sb\n0.966667 0.406732 0.875416 O\n0.473903 0.410283 0.371007 O\n0.440337 0.407066 0.875212 O\n0.936082 0.409961 0.371227 O\n0.705908 0.412136 0.140651 O\n0.202760 0.405340 0.638984 O\n0.024963 0.590895 0.128992 O\n0.534087 0.591693 0.624903 O\n0.566319 0.591253 0.128687 O\n0.057408 0.591486 0.625083 O\n0.296414 0.592998 0.862907 O\n0.794519 0.588819 0.357753 O\n0.795624 0.591169 0.871561 O\n0.295340 0.590825 0.371062 O\n0.204719 0.409345 0.129158 O\n0.704289 0.408567 0.628311 O\n0.739596 0.057773 0.067296 O\n0.230741 0.055058 0.571616 O\n0.318429 0.057667 0.067434 O\n0.824292 0.055227 0.571558 O\n0.527597 0.055140 0.273447 O\n0.028619 0.057279 0.779724 O\n0.265439 0.946977 0.929733 O\n0.764963 0.940538 0.430999 O\n0.681574 0.946735 0.929860 O\n0.175368 0.940525 0.430967 O\n0.470279 0.940475 0.727232 O\n0.973844 0.947725 0.219534 O\n0.602680 0.205087 0.398183 O\n0.099443 0.199237 0.899801 O\n0.902763 0.805902 0.096001 O\n0.395454 0.790834 0.605265 O\n0.092145 0.785796 0.838910 O\n0.590965 0.784732 0.341810 O\n0.891979 0.784284 0.640755 O\n0.393224 0.786225 0.141823 O\n0.693538 0.785713 0.839056 O\n0.193803 0.784800 0.341699 O\n0.909247 0.215595 0.157254 O\n0.407473 0.214037 0.661904 O\n0.106628 0.213528 0.357532 O\n0.608158 0.215850 0.859965 O\n0.306273 0.215488 0.157458 O\n0.806645 0.214085 0.661761 O\n",
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"elements": [
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],
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"density": 4.4148163947771275,
"density_atomic": 0.08393052022612615,
"volume": 905.5108891883466,
"volume_molar": 7.175150045269717,
"formula_full": "Ca1 Mn25 Fe1 Si4 Sb1 O44",
"formula_reduced": "CaMn25FeSi4SbO44",
"formula_anonymous": "ABCD4E25F44",
"energy": -652.47196743,
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"updated_at": "2021-11-28T01:34:53.525000Z",
"spacegroup": 8
},
{
"id": "mp-760167",
"created_at": "2022-09-04T14:40:37.098601Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.413423 0.000000 0.000000\n-2.069070 7.066395 0.000000\n-1.208232 -1.277995 14.207792\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.684737 0.259710 0.082007 Li\n0.648780 0.073614 0.251149 Li\n0.351220 0.926386 0.748851 Li\n0.315263 0.740290 0.917993 Li\n0.017985 0.592565 0.415584 Li\n0.982015 0.407435 0.584416 Li\n0.833128 0.833163 0.833389 V\n0.500000 0.000000 0.500000 V\n0.166872 0.166837 0.166611 V\n0.833744 0.333460 0.833277 Cr\n0.500000 0.500000 0.500000 Cr\n0.166256 0.666540 0.166723 Cr\n0.635445 0.507928 0.274498 P\n0.696968 0.825232 0.059707 P\n0.303032 0.174768 0.940293 P\n0.364555 0.492072 0.725502 P\n0.967865 0.839365 0.607489 P\n0.032135 0.160635 0.392511 P\n0.771974 0.053994 0.713254 H\n0.562159 0.282798 0.619983 H\n0.228026 0.946006 0.286746 H\n0.437841 0.717202 0.380017 H\n0.104742 0.387185 0.046474 H\n0.895258 0.612815 0.953526 H\n0.702484 0.883102 0.957539 O\n0.788630 0.008998 0.129504 O\n0.796713 0.972645 0.591632 O\n0.742539 0.056499 0.398910 O\n0.732555 0.056787 0.779670 O\n0.592572 0.277237 0.934682 O\n0.544701 0.324294 0.204458 O\n0.628368 0.449287 0.376720 O\n0.603303 0.280499 0.553855 O\n0.211370 0.991002 0.870496 O\n0.297516 0.116898 0.042461 O\n0.267445 0.943213 0.220330 O\n0.538798 0.360566 0.742322 O\n0.461202 0.639434 0.257678 O\n0.257461 0.943501 0.601090 O\n0.407428 0.722763 0.065318 O\n0.203287 0.027355 0.408368 O\n0.128087 0.306071 0.924180 O\n0.396697 0.719501 0.446145 O\n0.371632 0.550713 0.623280 O\n0.455299 0.675706 0.795542 O\n0.065931 0.390069 0.112931 O\n0.036104 0.217885 0.290414 O\n0.123379 0.343131 0.462791 O\n0.074990 0.389941 0.731353 O\n0.934069 0.609931 0.887069 O\n0.925010 0.610059 0.268647 O\n0.871913 0.693929 0.075820 O\n0.876621 0.656869 0.537209 O\n0.963896 0.782115 0.709586 O\n",
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{
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"structure_string": "Ag1 As1 C4 S8 N4 F6\n1.0\n8.723939 0.000000 0.000000\n0.000000 8.723939 0.000000\n0.000000 0.000000 6.665126\nAg As C S N F\n1 1 4 8 4 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 As\n0.899215 0.728677 0.664487 C\n0.100785 0.271323 0.664487 C\n0.728677 0.100785 0.335513 C\n0.271323 0.899215 0.335513 C\n0.362431 0.795432 0.510119 S\n0.968448 0.610209 0.268875 S\n0.204568 0.362431 0.489881 S\n0.637569 0.204568 0.510119 S\n0.389791 0.968448 0.731125 S\n0.795432 0.637569 0.489881 S\n0.031552 0.389791 0.268875 S\n0.610209 0.031552 0.731125 S\n0.964516 0.798014 0.788788 N\n0.035484 0.201986 0.788788 N\n0.201986 0.964516 0.211212 N\n0.798014 0.035484 0.211212 N\n0.500000 0.500000 0.732716 F\n0.500000 0.500000 0.267284 F\n0.322913 0.600632 0.000983 F\n0.600632 0.677087 0.999017 F\n0.677087 0.399368 0.000983 F\n0.399368 0.322913 0.999017 F\n",
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"formula_full": "Ag1 As1 C4 S8 N4 F6",
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}
]
}