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{
"id": "mp-768997",
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"structure_string": "Li4 Bi12 O20\n1.0\n6.442073 0.000000 0.000000\n0.000000 8.026314 0.000000\n0.000000 0.000000 10.162249\nLi Bi O\n4 12 20\ndirect\n0.697636 0.750000 0.609367 Li\n0.802364 0.750000 0.109367 Li\n0.197636 0.250000 0.890633 Li\n0.302364 0.250000 0.390633 Li\n0.945341 0.950228 0.822673 Bi\n0.554659 0.950228 0.322673 Bi\n0.390861 0.750000 0.971370 Bi\n0.109139 0.750000 0.471370 Bi\n0.945341 0.549772 0.822673 Bi\n0.554659 0.549772 0.322673 Bi\n0.445341 0.450228 0.677327 Bi\n0.054659 0.450228 0.177327 Bi\n0.890861 0.250000 0.528630 Bi\n0.609139 0.250000 0.028630 Bi\n0.445341 0.049772 0.677327 Bi\n0.054659 0.049772 0.177327 Bi\n0.813013 0.987211 0.611450 O\n0.686987 0.987211 0.111450 O\n0.684991 0.750000 0.809424 O\n0.465647 0.750000 0.486643 O\n0.815009 0.750000 0.309424 O\n0.034353 0.750000 0.986643 O\n0.122575 0.750000 0.720010 O\n0.377425 0.750000 0.220010 O\n0.813013 0.512789 0.611450 O\n0.686987 0.512789 0.111450 O\n0.313013 0.487211 0.888550 O\n0.186987 0.487211 0.388550 O\n0.622575 0.250000 0.779990 O\n0.877425 0.250000 0.279990 O\n0.965647 0.250000 0.013357 O\n0.184991 0.250000 0.690576 O\n0.534353 0.250000 0.513357 O\n0.315009 0.250000 0.190576 O\n0.313013 0.012789 0.888550 O\n0.186987 0.012789 0.388550 O\n",
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{
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"created_at": "2022-09-04T14:47:10.192320Z",
"structure_string": "Fe4 Sn4 H48 O24 F24\n1.0\n6.661974 -0.026917 -0.749369\n-0.860018 6.587302 5.954666\n1.647015 -13.268876 14.916679\nFe Sn H O F\n4 4 48 24 24\ndirect\n0.500049 0.499848 0.500036 Fe\n0.500096 0.999971 0.750031 Fe\n0.499980 0.499985 0.000044 Fe\n0.500019 0.000081 0.249946 Fe\n0.000171 0.999880 0.499954 Sn\n0.999980 0.500009 0.750019 Sn\n0.999834 0.000120 0.000050 Sn\n0.000009 0.500012 0.249961 Sn\n0.699132 0.257419 0.466987 H\n0.699321 0.757545 0.716891 H\n0.699099 0.257534 0.966856 H\n0.697150 0.757215 0.217635 H\n0.191669 0.511438 0.406181 H\n0.191705 0.011283 0.656178 H\n0.191368 0.511441 0.906169 H\n0.189065 0.011824 0.156525 H\n0.323672 0.445085 0.627080 H\n0.323721 0.945039 0.877073 H\n0.323511 0.444873 0.126893 H\n0.321933 0.945310 0.376338 H\n0.300916 0.742433 0.533097 H\n0.300674 0.242496 0.783101 H\n0.300876 0.742604 0.033040 H\n0.302791 0.242892 0.282368 H\n0.808743 0.488537 0.593828 H\n0.808423 0.988681 0.843855 H\n0.808410 0.488584 0.093818 H\n0.810866 0.988195 0.343447 H\n0.676509 0.555083 0.373090 H\n0.676211 0.054910 0.622991 H\n0.676274 0.554905 0.872952 H\n0.678035 0.054642 0.123657 H\n0.463473 0.197273 0.457457 H\n0.463545 0.697451 0.707600 H\n0.463379 0.197363 0.957554 H\n0.462105 0.697975 0.206220 H\n0.112539 0.372675 0.454633 H\n0.112484 0.872785 0.704756 H\n0.112542 0.372696 0.954653 H\n0.110832 0.872286 0.204499 H\n0.281856 0.287923 0.587790 H\n0.281678 0.787904 0.837818 H\n0.281986 0.287757 0.087581 H\n0.283250 0.787828 0.337145 H\n0.536614 0.802591 0.542458 H\n0.536437 0.302611 0.792378 H\n0.536525 0.802755 0.042516 H\n0.537865 0.302106 0.293774 H\n0.887550 0.627288 0.545352 H\n0.887545 0.127175 0.795253 H\n0.887413 0.627357 0.045344 H\n0.889172 0.127738 0.295481 H\n0.718049 0.712158 0.412419 H\n0.718248 0.212112 0.662202 H\n0.718041 0.712083 0.912210 H\n0.716773 0.212148 0.162834 H\n0.566682 0.289264 0.462414 O\n0.566846 0.789429 0.712422 O\n0.566606 0.289373 0.962352 O\n0.565311 0.789582 0.212188 O\n0.214198 0.465508 0.449489 O\n0.214292 0.965515 0.699525 O\n0.214293 0.465473 0.949435 O\n0.211736 0.965673 0.199756 O\n0.364393 0.390324 0.588213 O\n0.364398 0.890220 0.838211 O\n0.364602 0.390092 0.088068 O\n0.365053 0.890519 0.337830 O\n0.433387 0.710570 0.537646 O\n0.433146 0.210614 0.787599 O\n0.433338 0.710753 0.037592 O\n0.434639 0.210507 0.287814 O\n0.785837 0.534479 0.550565 O\n0.785748 0.034438 0.800520 O\n0.785782 0.534533 0.050519 O\n0.788223 0.034404 0.300220 O\n0.635362 0.609829 0.411913 O\n0.635583 0.109781 0.661844 O\n0.635612 0.609650 0.911832 O\n0.634944 0.109488 0.162153 O\n0.265094 0.538830 0.700690 F\n0.264793 0.038669 0.950608 F\n0.264332 0.538651 0.200125 F\n0.264665 0.038392 0.450231 F\n0.940070 0.201025 0.468197 F\n0.939986 0.701103 0.718182 F\n0.939767 0.201114 0.968121 F\n0.938437 0.700442 0.218084 F\n0.137869 0.602877 0.330992 F\n0.137655 0.102143 0.581119 F\n0.136798 0.602245 0.831284 F\n0.137349 0.102591 0.081146 F\n0.735701 0.461339 0.299820 F\n0.735177 0.961334 0.549398 F\n0.734838 0.461222 0.799309 F\n0.735340 0.961604 0.049774 F\n0.060250 0.798901 0.531868 F\n0.059997 0.298889 0.781808 F\n0.059910 0.798976 0.031811 F\n0.061536 0.299592 0.281877 F\n0.863218 0.397758 0.668737 F\n0.862355 0.897832 0.918894 F\n0.862105 0.397107 0.168943 F\n0.862635 0.897433 0.418849 F\n",
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"F"
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"volume": 1179.9535762122584,
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"formula_full": "Fe4 Sn4 H48 O24 F24",
"formula_reduced": "FeSnH12(OF)6",
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"spacegroup": 148
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{
"id": "mp-2057",
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"structure_string": "Dy1 B2\n1.0\n1.648926 -2.856024 0.000000\n1.648926 2.856024 0.000000\n0.000000 0.000000 3.863108\nDy B\n1 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.333333 0.666667 0.500000 B\n0.666667 0.333333 0.500000 B\n",
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{
"id": "mp-1022112",
"created_at": "2022-09-04T14:47:01.927570Z",
"structure_string": "La2 Mg12 Cu2\n1.0\n4.880213 0.000000 0.000000\n0.000000 6.282454 0.000000\n0.000000 0.000000 12.427406\nLa Mg Cu\n2 12 2\ndirect\n0.500000 0.000000 0.701272 La\n0.500000 0.500000 0.201272 La\n0.000000 0.249634 0.558976 Mg\n0.000000 0.750366 0.558976 Mg\n0.000000 0.500000 0.807421 Mg\n0.500000 0.749739 0.927429 Mg\n0.500000 0.250261 0.927429 Mg\n0.500000 0.500000 0.650487 Mg\n0.000000 0.749634 0.058976 Mg\n0.000000 0.250366 0.058976 Mg\n0.000000 0.000000 0.307421 Mg\n0.500000 0.249739 0.427429 Mg\n0.500000 0.750261 0.427429 Mg\n0.500000 0.000000 0.150487 Mg\n0.000000 0.000000 0.868011 Cu\n0.000000 0.500000 0.368011 Cu\n",
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{
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"structure_string": "Y2 Mg12 B2\n1.0\n4.580155 0.000000 0.000000\n0.000000 5.689412 0.000000\n0.000000 0.000000 13.159314\nY Mg B\n2 12 2\ndirect\n0.500000 0.000000 0.193840 Y\n0.500000 0.500000 0.693840 Y\n0.500000 0.251519 0.445042 Mg\n0.500000 0.748481 0.445042 Mg\n0.000000 0.740343 0.080423 Mg\n0.000000 0.259657 0.080423 Mg\n0.000000 0.000000 0.354395 Mg\n0.000000 0.500000 0.285716 Mg\n0.500000 0.751519 0.945042 Mg\n0.500000 0.248481 0.945042 Mg\n0.000000 0.240343 0.580423 Mg\n0.000000 0.759657 0.580423 Mg\n0.000000 0.500000 0.854395 Mg\n0.000000 0.000000 0.785716 Mg\n0.500000 0.500000 0.115114 B\n0.500000 0.000000 0.615114 B\n",
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{
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"structure_string": "Be4 Ni2 N4 O12 F16\n1.0\n-5.379526 0.000000 1.149105\n-0.820611 0.000000 -7.515805\n0.000000 -12.106528 0.000000\nBe Ni N O F\n4 2 4 12 16\ndirect\n0.713499 0.548611 0.865451 Be\n0.286501 0.451389 0.134549 Be\n0.286501 0.951389 0.365451 Be\n0.713499 0.048611 0.634549 Be\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.824595 0.620320 0.219692 N\n0.175405 0.379680 0.780308 N\n0.175405 0.879680 0.719692 N\n0.824595 0.120320 0.280308 N\n0.792174 0.005147 0.938977 O\n0.207826 0.994853 0.061023 O\n0.207826 0.494853 0.438977 O\n0.792174 0.505147 0.561023 O\n0.432049 0.688140 0.581207 O\n0.567951 0.311860 0.418793 O\n0.567951 0.811860 0.081207 O\n0.432049 0.188140 0.918793 O\n0.214686 0.843220 0.806583 O\n0.785314 0.156780 0.193417 O\n0.785314 0.656780 0.306583 O\n0.214686 0.343220 0.693417 O\n0.895648 0.553404 0.765300 F\n0.104352 0.446596 0.234700 F\n0.104352 0.946596 0.265300 F\n0.895648 0.053404 0.734700 F\n0.798923 0.713677 0.942785 F\n0.201077 0.286324 0.057215 F\n0.201077 0.786323 0.442785 F\n0.798923 0.213676 0.557215 F\n0.737722 0.874151 0.566568 F\n0.262278 0.125849 0.433432 F\n0.262278 0.625849 0.066568 F\n0.737722 0.374151 0.933432 F\n0.452596 0.568840 0.820764 F\n0.547404 0.431160 0.179236 F\n0.547404 0.931160 0.320764 F\n0.452596 0.068840 0.679236 F\n",
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{
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"structure_string": "Na2 Fe4 H6 S4 O16\n1.0\n9.027658 0.000000 0.000000\n-1.250944 7.889924 0.000000\n-2.241281 -2.840611 5.357730\nNa Fe H S O\n2 4 6 4 16\ndirect\n0.826864 0.438433 0.092014 Na\n0.173136 0.561567 0.907986 Na\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.828023 0.813027 0.809781 Fe\n0.171977 0.186973 0.190219 Fe\n0.717985 0.605793 0.496626 H\n0.282015 0.394207 0.503374 H\n0.446533 0.700114 0.729892 H\n0.553467 0.299886 0.270108 H\n0.440406 0.447863 0.728248 H\n0.559594 0.552137 0.271752 H\n0.698794 0.938020 0.157374 S\n0.301206 0.061980 0.842626 S\n0.249004 0.751576 0.295540 S\n0.750996 0.248424 0.704460 S\n0.741016 0.820559 0.272288 O\n0.258984 0.179441 0.727712 O\n0.247673 0.787012 0.728108 O\n0.752327 0.212988 0.271892 O\n0.855638 0.963762 0.071862 O\n0.144362 0.036238 0.928138 O\n0.077993 0.727257 0.370362 O\n0.922007 0.272743 0.629638 O\n0.838476 0.513429 0.850907 O\n0.161524 0.486571 0.149093 O\n0.755241 0.093646 0.797446 O\n0.244759 0.906354 0.202554 O\n0.851932 0.704847 0.570884 O\n0.148068 0.295153 0.429116 O\n0.510480 0.593184 0.707491 O\n0.489520 0.406816 0.292509 O\n",
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{
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"structure_string": "Sr2 Zn1 Bi2\n1.0\n2.418331 -4.188673 0.000000\n2.418331 4.188673 0.000000\n0.000000 0.000000 8.837193\nSr Zn Bi\n2 1 2\ndirect\n0.666667 0.333333 0.715859 Sr\n0.666667 0.333333 0.284141 Sr\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.500000 Bi\n0.000000 0.000000 0.000000 Bi\n",
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{
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"structure_string": "Mg14 Zr1 Ti1\n1.0\n6.408422 0.000000 -0.000000\n-3.204211 5.549855 -0.000000\n0.000000 0.000000 10.111831\nMg Zr Ti\n14 1 1\ndirect\n0.171177 0.835588 0.125000 Mg\n0.168426 0.834212 0.625000 Mg\n0.664412 0.328823 0.125000 Mg\n0.665788 0.331574 0.625000 Mg\n0.664412 0.835588 0.125000 Mg\n0.665788 0.834212 0.625000 Mg\n0.330513 0.169487 0.376662 Mg\n0.330513 0.169487 0.873338 Mg\n0.330513 0.661027 0.376662 Mg\n0.330513 0.661027 0.873338 Mg\n0.838973 0.169487 0.376662 Mg\n0.838973 0.169487 0.873338 Mg\n0.833333 0.666667 0.373899 Mg\n0.833333 0.666667 0.876101 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 Ti\n",
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],
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"formula_full": "Mg14 Zr1 Ti1",
"formula_reduced": "Mg14ZrTi",
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"updated_at": "2021-11-28T01:37:55.801000Z",
"spacegroup": 187
},
{
"id": "mp-570388",
"created_at": "2022-09-04T14:47:03.252691Z",
"structure_string": "H16 C4 N2 Cl2\n1.0\n6.043543 0.000000 0.000000\n0.000000 4.624365 0.000000\n0.000000 0.545289 8.356544\nH C N Cl\n16 4 2 2\ndirect\n0.750000 0.013237 0.026230 H\n0.250000 0.986763 0.973770 H\n0.397613 0.305991 0.570360 H\n0.750000 0.955807 0.533674 H\n0.250000 0.044193 0.466326 H\n0.892062 0.741699 0.125449 H\n0.602387 0.694009 0.429640 H\n0.102398 0.824317 0.730686 H\n0.897613 0.694009 0.429640 H\n0.607938 0.741699 0.125449 H\n0.897602 0.175683 0.269314 H\n0.392062 0.258301 0.874551 H\n0.602398 0.175683 0.269314 H\n0.397602 0.824317 0.730686 H\n0.102387 0.305991 0.570360 H\n0.107938 0.258301 0.874551 H\n0.250000 0.167084 0.574105 C\n0.250000 0.963299 0.723834 C\n0.750000 0.832916 0.425895 C\n0.750000 0.036701 0.276166 C\n0.250000 0.130251 0.870958 N\n0.750000 0.869749 0.129042 N\n0.750000 0.369337 0.849903 Cl\n0.250000 0.630663 0.150097 Cl\n",
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],
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"formula_full": "H16 C4 N2 Cl2",
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"spacegroup": 11
},
{
"id": "mp-1210506",
"created_at": "2022-09-04T14:47:11.428063Z",
"structure_string": "Na6 Ho2 Br12\n1.0\n7.739856 0.000000 0.000000\n0.000000 7.400181 0.000000\n0.000000 7.379834 10.913473\nNa Ho Br\n6 2 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.060047 0.727703 0.756472 Na\n0.939953 0.272297 0.243528 Na\n0.560047 0.272297 0.743528 Na\n0.439953 0.727703 0.256472 Na\n0.500000 0.000000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.803891 0.754628 0.577735 Br\n0.196109 0.245372 0.422265 Br\n0.303891 0.245372 0.922265 Br\n0.696109 0.754628 0.077735 Br\n0.434232 0.894992 0.738380 Br\n0.565768 0.105008 0.261620 Br\n0.934232 0.105008 0.761620 Br\n0.065768 0.894992 0.238380 Br\n0.322419 0.623289 0.564415 Br\n0.677581 0.376711 0.435585 Br\n0.822419 0.376711 0.935585 Br\n0.177581 0.623289 0.064415 Br\n",
"nsites": 20,
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"elements": [
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"volume": 625.083738987587,
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"formula_full": "Na6 Ho2 Br12",
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},
{
"id": "mp-720360",
"created_at": "2022-09-04T14:47:04.438784Z",
"structure_string": "Na13 Ca7 S12 Cl1 O48 F2\n1.0\n-9.609887 0.000000 0.000000\n4.785323 8.336064 0.000000\n-0.001843 -0.004096 -13.901894\nNa Ca S Cl O F\n13 7 12 1 48 2\ndirect\n0.008979 0.725667 0.876294 Na\n0.010972 0.738350 0.375941 Na\n0.716137 0.989735 0.876299 Na\n0.725277 0.987713 0.376030 Na\n0.333098 0.667673 0.993219 Na\n0.333801 0.673242 0.493412 Na\n0.333046 0.667526 0.758184 Na\n0.334061 0.673469 0.254347 Na\n0.273828 0.283977 0.876436 Na\n0.667378 0.333633 0.755285 Na\n0.673173 0.335427 0.251906 Na\n0.673078 0.336342 0.499565 Na\n0.667571 0.333776 0.996811 Na\n0.756698 0.753125 0.623710 Ca\n0.760088 0.756895 0.127013 Ca\n0.259964 0.267643 0.374373 Ca\n0.246480 0.001506 0.626064 Ca\n0.242818 0.000846 0.125064 Ca\n0.993741 0.243157 0.624768 Ca\n0.993818 0.239885 0.125808 Ca\n0.610160 0.973057 0.625318 S\n0.606881 0.972344 0.123854 S\n0.027287 0.636845 0.625414 S\n0.027982 0.634190 0.123667 S\n0.643222 0.619765 0.874865 S\n0.630950 0.604652 0.375692 S\n0.363828 0.389117 0.624353 S\n0.366817 0.392817 0.124591 S\n0.976469 0.355987 0.874958 S\n0.973873 0.365800 0.375893 S\n0.379966 0.024169 0.875060 S\n0.394869 0.031223 0.376203 S\n0.998248 0.998801 0.328420 Cl\n0.087595 0.746496 0.540495 O\n0.086431 0.743160 0.038364 O\n0.085143 0.743324 0.711857 O\n0.088385 0.741085 0.209880 O\n0.317252 0.848518 0.874726 O\n0.322553 0.854865 0.374003 O\n0.432378 0.903173 0.624728 O\n0.429258 0.902950 0.122597 O\n0.658826 0.914684 0.711434 O\n0.653434 0.912717 0.210352 O\n0.659272 0.913208 0.540030 O\n0.657106 0.913172 0.038801 O\n0.097590 0.529081 0.624855 O\n0.097818 0.526201 0.122032 O\n0.529976 0.682649 0.874682 O\n0.521350 0.671951 0.374353 O\n0.152361 0.468244 0.874718 O\n0.153278 0.466634 0.373750 O\n0.469059 0.566272 0.623580 O\n0.472218 0.569735 0.123307 O\n0.750082 0.678181 0.961225 O\n0.749856 0.677962 0.788181 O\n0.741412 0.666473 0.459753 O\n0.725598 0.642028 0.285362 O\n0.253947 0.339085 0.708852 O\n0.255566 0.338496 0.537714 O\n0.261677 0.345302 0.212558 O\n0.254246 0.340783 0.041374 O\n0.553495 0.440605 0.874729 O\n0.535235 0.424766 0.384000 O\n0.848466 0.541234 0.624776 O\n0.849209 0.539730 0.124136 O\n0.460006 0.306407 0.624429 O\n0.461843 0.308999 0.124260 O\n0.887189 0.446030 0.874845 O\n0.896605 0.465435 0.386339 O\n0.321114 0.072559 0.961401 O\n0.327731 0.080763 0.459061 O\n0.321109 0.072756 0.788607 O\n0.355826 0.092174 0.286610 O\n0.558991 0.113500 0.874877 O\n0.572058 0.112722 0.385849 O\n0.692964 0.152021 0.625056 O\n0.690600 0.151238 0.123761 O\n0.927951 0.248922 0.788454 O\n0.928078 0.248985 0.961230 O\n0.915593 0.272390 0.284790 O\n0.926916 0.252596 0.459129 O\n0.000556 0.000874 0.626385 F\n0.000241 0.000510 0.103896 F\n",
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"volume": 1113.6617253513,
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"formula_full": "Na13 Ca7 S12 Cl1 O48 F2",
"formula_reduced": "Na13Ca7S12Cl(O24F)2",
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}
]
}