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{
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"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 15
},
{
"id": "mp-1195450",
"created_at": "2022-09-04T14:48:03.803574Z",
"structure_string": "Li8 Ca4 B32 H28 O70\n1.0\n3.398927 10.058784 0.000000\n-3.398927 10.058784 0.000000\n0.000000 1.408960 20.224318\nLi Ca B H O\n8 4 32 28 70\ndirect\n0.112444 0.259097 0.270722 Li\n0.740903 0.887556 0.229278 Li\n0.887556 0.740903 0.729278 Li\n0.259097 0.112444 0.770722 Li\n0.509702 0.400107 0.340917 Li\n0.599893 0.490298 0.159083 Li\n0.490298 0.599893 0.659083 Li\n0.400107 0.509702 0.840917 Li\n0.381269 0.152897 0.091842 Ca\n0.847103 0.618731 0.408158 Ca\n0.618731 0.847103 0.908158 Ca\n0.152897 0.381269 0.591842 Ca\n0.124626 0.451425 0.194640 B\n0.548575 0.875374 0.305360 B\n0.875374 0.548575 0.805360 B\n0.451425 0.124626 0.694640 B\n0.208031 0.450731 0.306686 B\n0.549269 0.791969 0.193314 B\n0.791969 0.549269 0.693314 B\n0.450731 0.208031 0.806686 B\n0.445988 0.334384 0.210527 B\n0.665616 0.554012 0.289473 B\n0.554012 0.665616 0.789473 B\n0.334384 0.445988 0.710527 B\n0.934730 0.705210 0.096533 B\n0.294790 0.065270 0.403467 B\n0.065270 0.294790 0.903467 B\n0.705210 0.934730 0.596533 B\n0.733792 0.968393 0.004932 B\n0.031607 0.266208 0.495068 B\n0.266208 0.031607 0.995068 B\n0.968393 0.733792 0.504932 B\n0.058588 0.594255 0.982020 B\n0.405745 0.941412 0.517980 B\n0.941412 0.405745 0.017980 B\n0.594255 0.058588 0.482020 B\n0.267360 0.432378 0.431640 B\n0.567622 0.732640 0.068360 B\n0.732640 0.567622 0.568360 B\n0.432378 0.267360 0.931640 B\n0.707757 0.205474 0.952784 B\n0.794526 0.292243 0.547216 B\n0.292243 0.794526 0.047216 B\n0.205474 0.707757 0.452784 B\n0.927700 0.156917 0.961994 H\n0.843083 0.072300 0.538006 H\n0.072300 0.843083 0.038006 H\n0.156917 0.927700 0.461994 H\n0.979120 0.412843 0.153152 H\n0.587157 0.020880 0.346848 H\n0.020880 0.587157 0.846848 H\n0.412843 0.979120 0.653152 H\n0.341284 0.545304 0.137765 H\n0.454696 0.658716 0.362235 H\n0.658716 0.454696 0.862235 H\n0.545304 0.341284 0.637765 H\n0.754499 0.115982 0.186295 H\n0.884018 0.245501 0.313705 H\n0.245501 0.884018 0.813705 H\n0.115982 0.754499 0.686295 H\n0.873820 0.049587 0.393053 H\n0.950413 0.126180 0.106947 H\n0.126180 0.950413 0.606947 H\n0.049587 0.873820 0.893053 H\n0.904166 0.020633 0.315868 H\n0.979367 0.095834 0.184132 H\n0.095834 0.979367 0.684132 H\n0.020633 0.904166 0.815868 H\n0.184876 0.758062 0.227361 H\n0.241938 0.815124 0.272639 H\n0.815124 0.241938 0.772639 H\n0.758062 0.184876 0.727361 H\n0.331580 0.331201 0.175737 O\n0.668799 0.668420 0.324263 O\n0.668420 0.668799 0.824263 O\n0.331201 0.331580 0.675737 O\n0.087582 0.476216 0.266883 O\n0.523784 0.912418 0.233117 O\n0.912418 0.523784 0.733117 O\n0.476216 0.087582 0.766883 O\n0.370041 0.395574 0.281947 O\n0.604426 0.629959 0.218053 O\n0.629959 0.604426 0.718053 O\n0.395574 0.370041 0.781947 O\n0.092705 0.548071 0.050747 O\n0.451929 0.907295 0.449253 O\n0.907295 0.451929 0.949253 O\n0.548071 0.092705 0.550747 O\n0.756464 0.905439 0.075131 O\n0.094561 0.243536 0.424869 O\n0.243536 0.094561 0.924869 O\n0.905439 0.756464 0.575131 O\n0.862530 0.785764 0.962244 O\n0.214236 0.137470 0.537756 O\n0.137470 0.214236 0.037756 O\n0.785764 0.862530 0.462244 O\n0.205077 0.457815 0.935263 O\n0.542185 0.794923 0.564737 O\n0.794923 0.542185 0.064737 O\n0.457815 0.205077 0.435263 O\n0.515505 0.131314 0.989555 O\n0.868686 0.484495 0.510445 O\n0.484495 0.868686 0.010445 O\n0.131314 0.515505 0.489555 O\n0.811010 0.038476 0.994792 O\n0.961524 0.188990 0.505208 O\n0.188990 0.961524 0.005208 O\n0.038476 0.811010 0.494792 O\n0.321835 0.526273 0.422304 O\n0.473727 0.678165 0.077696 O\n0.678165 0.473727 0.577696 O\n0.526273 0.321835 0.922304 O\n0.796479 0.252802 0.938240 O\n0.747198 0.203521 0.561760 O\n0.203521 0.747198 0.061760 O\n0.252802 0.796479 0.438240 O\n0.955383 0.663117 0.162881 O\n0.336883 0.044617 0.337119 O\n0.044617 0.336883 0.837119 O\n0.663117 0.955383 0.662881 O\n0.413529 0.490311 0.179882 O\n0.509689 0.586471 0.320118 O\n0.586471 0.509689 0.820118 O\n0.490311 0.413529 0.679882 O\n0.668176 0.123802 0.212512 O\n0.876198 0.331824 0.287488 O\n0.331824 0.876198 0.787488 O\n0.123802 0.668176 0.712512 O\n0.108823 0.330933 0.174054 O\n0.669067 0.891177 0.325946 O\n0.891177 0.669067 0.825946 O\n0.330933 0.108823 0.674054 O\n0.153493 0.484376 0.372841 O\n0.515624 0.846507 0.127159 O\n0.846507 0.515624 0.627159 O\n0.484376 0.153493 0.872841 O\n0.805699 0.121812 0.351239 O\n0.878188 0.194301 0.148761 O\n0.194301 0.878188 0.648761 O\n0.121812 0.805699 0.851239 O\n0.120078 0.879922 0.250000 O\n0.879922 0.120078 0.750000 O\n",
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"formula_full": "Li8 Ca4 B32 H28 O70",
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},
{
"id": "mp-1196098",
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{
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{
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{
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"structure_string": "Li16 Cr16 S24 O96\n1.0\n8.844395 0.000000 0.000000\n0.000000 8.871099 0.000000\n0.000000 0.000000 24.605481\nLi Cr S O\n16 16 24 96\ndirect\n0.038407 0.622244 0.290784 Li\n0.038407 0.877756 0.790784 Li\n0.142149 0.931850 0.009358 Li\n0.142149 0.568150 0.509358 Li\n0.357851 0.068150 0.509358 Li\n0.357851 0.431850 0.009358 Li\n0.461593 0.122244 0.290784 Li\n0.461593 0.377756 0.790784 Li\n0.538407 0.622244 0.209216 Li\n0.538407 0.877756 0.709216 Li\n0.642149 0.568150 0.990642 Li\n0.642149 0.931850 0.490642 Li\n0.857851 0.431850 0.490642 Li\n0.857851 0.068150 0.990642 Li\n0.961593 0.122244 0.209216 Li\n0.961593 0.377756 0.709216 Li\n0.006824 0.403015 0.065946 Cr\n0.006824 0.096985 0.565946 Cr\n0.997264 0.794663 0.180331 Cr\n0.997264 0.705337 0.680331 Cr\n0.502736 0.294663 0.180331 Cr\n0.502736 0.205337 0.680331 Cr\n0.493176 0.596985 0.565946 Cr\n0.493176 0.903015 0.065946 Cr\n0.506824 0.403015 0.434054 Cr\n0.506824 0.096985 0.934054 Cr\n0.497264 0.705337 0.819669 Cr\n0.497264 0.794663 0.319669 Cr\n0.002736 0.294663 0.319669 Cr\n0.002736 0.205337 0.819669 Cr\n0.993176 0.903015 0.434054 Cr\n0.993176 0.596985 0.934054 Cr\n0.144127 0.945752 0.296058 S\n0.144127 0.554248 0.796058 S\n0.146204 0.251397 0.445112 S\n0.146204 0.248603 0.945112 S\n0.192631 0.097427 0.115256 S\n0.192631 0.402573 0.615256 S\n0.307369 0.597427 0.115256 S\n0.307369 0.902573 0.615256 S\n0.353796 0.751397 0.445112 S\n0.353796 0.748603 0.945112 S\n0.355873 0.445752 0.296058 S\n0.355873 0.054248 0.796058 S\n0.644127 0.554248 0.703942 S\n0.644127 0.945752 0.203942 S\n0.646204 0.251397 0.054888 S\n0.646204 0.248603 0.554888 S\n0.692631 0.097427 0.384744 S\n0.692631 0.402573 0.884744 S\n0.807369 0.597427 0.384744 S\n0.807369 0.902573 0.884744 S\n0.853796 0.751397 0.054888 S\n0.853796 0.748603 0.554888 S\n0.855873 0.445752 0.203942 S\n0.855873 0.054248 0.703942 S\n0.063060 0.383761 0.465878 O\n0.063060 0.116239 0.965878 O\n0.080019 0.090324 0.275864 O\n0.080019 0.409676 0.775864 O\n0.082244 0.106806 0.469508 O\n0.082244 0.393194 0.969508 O\n0.089030 0.909434 0.350666 O\n0.089030 0.590566 0.850666 O\n0.094392 0.195511 0.081608 O\n0.094392 0.304489 0.581608 O\n0.094972 0.820446 0.258306 O\n0.094972 0.679554 0.758306 O\n0.094587 0.016740 0.154995 O\n0.094587 0.483260 0.654995 O\n0.136647 0.240172 0.385535 O\n0.136647 0.259828 0.885535 O\n0.188075 0.456521 0.294840 O\n0.188075 0.043479 0.794840 O\n0.190026 0.682027 0.143945 O\n0.190026 0.817973 0.643945 O\n0.192813 0.759621 0.463178 O\n0.192813 0.740379 0.963178 O\n0.236367 0.013829 0.576455 O\n0.236367 0.486171 0.076455 O\n0.263633 0.513829 0.576455 O\n0.263633 0.986171 0.076455 O\n0.307187 0.240379 0.963178 O\n0.307187 0.259621 0.463178 O\n0.309974 0.182027 0.143945 O\n0.309974 0.317973 0.643945 O\n0.311925 0.956521 0.294840 O\n0.311925 0.543479 0.794840 O\n0.363353 0.740172 0.385535 O\n0.363353 0.759828 0.885535 O\n0.405413 0.983260 0.654995 O\n0.405413 0.516740 0.154995 O\n0.405028 0.320446 0.258306 O\n0.405028 0.179554 0.758306 O\n0.405608 0.695511 0.081608 O\n0.405608 0.804489 0.581608 O\n0.410970 0.090566 0.850666 O\n0.410970 0.409434 0.350666 O\n0.417756 0.893194 0.969508 O\n0.417756 0.606806 0.469508 O\n0.419981 0.590324 0.275864 O\n0.419981 0.909676 0.775864 O\n0.436940 0.616239 0.965878 O\n0.436940 0.883761 0.465878 O\n0.563060 0.383761 0.034122 O\n0.563060 0.116239 0.534122 O\n0.580019 0.090324 0.224136 O\n0.580019 0.409676 0.724136 O\n0.582244 0.106806 0.030492 O\n0.582244 0.393194 0.530492 O\n0.589030 0.590566 0.649334 O\n0.589030 0.909434 0.149334 O\n0.594392 0.195511 0.418392 O\n0.594392 0.304489 0.918392 O\n0.594972 0.820446 0.241694 O\n0.594972 0.679554 0.741694 O\n0.594587 0.016740 0.345005 O\n0.594587 0.483260 0.845005 O\n0.636647 0.240172 0.114465 O\n0.636647 0.259828 0.614465 O\n0.688075 0.456521 0.205160 O\n0.688075 0.043479 0.705160 O\n0.690026 0.682027 0.356055 O\n0.690026 0.817973 0.856055 O\n0.692813 0.759621 0.036822 O\n0.692813 0.740379 0.536822 O\n0.736367 0.486171 0.423545 O\n0.736367 0.013829 0.923545 O\n0.763633 0.986171 0.423545 O\n0.763633 0.513829 0.923545 O\n0.807187 0.259621 0.036822 O\n0.807187 0.240379 0.536822 O\n0.809974 0.182027 0.356055 O\n0.809974 0.317973 0.856055 O\n0.811925 0.543479 0.705160 O\n0.811925 0.956521 0.205160 O\n0.863353 0.740172 0.114465 O\n0.863353 0.759828 0.614465 O\n0.905413 0.516740 0.345005 O\n0.905413 0.983260 0.845005 O\n0.905028 0.320446 0.241694 O\n0.905028 0.179554 0.741694 O\n0.905608 0.695511 0.418392 O\n0.905608 0.804489 0.918392 O\n0.910970 0.409434 0.149334 O\n0.910970 0.090566 0.649334 O\n0.917756 0.606806 0.030492 O\n0.917756 0.893194 0.530492 O\n0.919981 0.590324 0.224136 O\n0.919981 0.909676 0.724136 O\n0.936940 0.616239 0.534122 O\n0.936940 0.883761 0.034122 O\n",
"nsites": 152,
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"elements": [
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"S",
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],
"chemical_system": "Cr-Li-O-S",
"density": 2.794177673970183,
"density_atomic": 0.07873469915218471,
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"formula_full": "Li16 Cr16 S24 O96",
"formula_reduced": "Li2Cr2(SO4)3",
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"updated_at": "2021-11-28T01:35:37.733000Z",
"spacegroup": 61
},
{
"id": "mp-1076182",
"created_at": "2022-09-04T14:40:43.968433Z",
"structure_string": "Sr24 Ca8 Mn20 Fe12 O80\n1.0\n0.000528 -0.014731 11.107780\n11.189149 0.006274 0.000732\n-5.586504 15.982496 -5.574567\nSr Ca Mn Fe O\n24 8 20 12 80\ndirect\n0.308076 0.059327 0.609674 Sr\n0.307900 0.558056 0.609851 Sr\n0.808355 0.058818 0.609928 Sr\n0.810548 0.558307 0.610535 Sr\n0.196373 0.439832 0.388543 Sr\n0.199342 0.442351 0.893585 Sr\n0.196639 0.941435 0.388414 Sr\n0.698597 0.441230 0.388807 Sr\n0.701088 0.442977 0.893136 Sr\n0.699049 0.940873 0.389688 Sr\n0.700063 0.941247 0.892518 Sr\n0.058334 0.299413 0.110172 Sr\n0.060803 0.301916 0.610413 Sr\n0.058853 0.800651 0.610959 Sr\n0.557385 0.300839 0.608694 Sr\n0.556552 0.799396 0.109597 Sr\n0.557919 0.800870 0.608731 Sr\n0.447696 0.197420 0.387685 Sr\n0.450816 0.200304 0.892863 Sr\n0.447106 0.697821 0.388296 Sr\n0.450462 0.701562 0.893827 Sr\n0.948287 0.196942 0.386538 Sr\n0.948563 0.200163 0.892517 Sr\n0.947164 0.696473 0.386963 Sr\n0.304375 0.061335 0.104119 Ca\n0.304900 0.562808 0.105525 Ca\n0.804002 0.061168 0.103272 Ca\n0.804650 0.562100 0.104446 Ca\n0.202706 0.938509 0.897746 Ca\n0.056885 0.791629 0.103383 Ca\n0.556567 0.292609 0.105077 Ca\n0.953372 0.708240 0.897773 Ca\n0.003683 0.000043 0.499790 Mn\n0.002837 0.499496 0.499029 Mn\n0.256663 0.250603 0.003082 Mn\n0.252350 0.249299 0.498907 Mn\n0.104960 0.089040 0.242303 Mn\n0.113751 0.094129 0.755456 Mn\n0.109136 0.598539 0.246457 Mn\n0.110898 0.604522 0.756148 Mn\n0.607877 0.098031 0.246729 Mn\n0.613632 0.096908 0.751372 Mn\n0.607089 0.591471 0.245665 Mn\n0.615064 0.598505 0.751590 Mn\n0.362930 0.402575 0.246729 Mn\n0.362881 0.406285 0.754497 Mn\n0.354010 0.900902 0.244910 Mn\n0.359888 0.903594 0.753035 Mn\n0.854144 0.400638 0.242938 Mn\n0.863747 0.407304 0.753025 Mn\n0.860109 0.901086 0.244749 Mn\n0.866760 0.898438 0.752033 Mn\n0.006979 0.000361 0.002449 Fe\n0.006221 0.502452 0.003048 Fe\n0.505355 0.002122 0.002817 Fe\n0.502583 0.000373 0.499431 Fe\n0.506604 0.500905 0.004859 Fe\n0.502859 0.499036 0.498384 Fe\n0.254607 0.751626 0.002060 Fe\n0.251133 0.749643 0.499262 Fe\n0.756114 0.252180 0.004181 Fe\n0.754105 0.250140 0.499256 Fe\n0.758037 0.751915 0.003882 Fe\n0.753962 0.749337 0.499837 Fe\n0.124837 0.123109 0.494634 O\n0.130142 0.119986 0.991940 O\n0.123224 0.621792 0.495388 O\n0.122376 0.624689 0.992525 O\n0.625773 0.123783 0.495292 O\n0.624992 0.124972 0.997122 O\n0.625793 0.623568 0.495363 O\n0.628106 0.622716 0.996192 O\n0.137428 0.379552 0.010378 O\n0.129829 0.376347 0.503901 O\n0.133883 0.878827 0.010053 O\n0.127595 0.877771 0.504036 O\n0.634160 0.379721 0.013588 O\n0.630800 0.376442 0.504657 O\n0.635879 0.881291 0.010397 O\n0.629323 0.876071 0.502695 O\n0.373732 0.123989 0.494904 O\n0.373372 0.121974 0.995102 O\n0.373675 0.621350 0.494898 O\n0.374813 0.620144 0.997000 O\n0.877312 0.121504 0.495841 O\n0.876259 0.119625 0.994445 O\n0.876443 0.621183 0.495167 O\n0.879382 0.624218 0.993904 O\n0.384525 0.379729 0.014377 O\n0.377629 0.375031 0.502621 O\n0.380377 0.886035 0.010375 O\n0.378074 0.877827 0.503090 O\n0.882138 0.385346 0.011097 O\n0.880948 0.377441 0.502458 O\n0.886830 0.880851 0.011996 O\n0.880313 0.878494 0.503264 O\n0.084967 0.086374 0.132598 O\n0.080847 0.082887 0.643076 O\n0.083285 0.591949 0.134118 O\n0.072715 0.584376 0.642133 O\n0.580029 0.091761 0.135407 O\n0.574479 0.081143 0.635471 O\n0.580621 0.587698 0.135310 O\n0.574206 0.580930 0.636151 O\n0.441599 0.419613 0.364141 O\n0.441087 0.417573 0.868842 O\n0.433968 0.922919 0.361350 O\n0.442040 0.917969 0.867386 O\n0.932648 0.418497 0.356753 O\n0.940275 0.412982 0.865511 O\n0.937762 0.919115 0.358125 O\n0.945992 0.908836 0.866704 O\n0.326378 0.288006 0.133330 O\n0.326208 0.307097 0.641815 O\n0.324994 0.790870 0.134712 O\n0.319500 0.805362 0.636549 O\n0.827301 0.287396 0.133224 O\n0.829995 0.309696 0.637497 O\n0.830280 0.789147 0.134270 O\n0.825808 0.803744 0.635101 O\n0.181035 0.186834 0.355903 O\n0.193070 0.203586 0.868566 O\n0.181641 0.694697 0.363566 O\n0.194777 0.708947 0.869387 O\n0.684678 0.193399 0.362970 O\n0.689328 0.198687 0.866314 O\n0.686470 0.690040 0.361837 O\n0.695595 0.698621 0.865518 O\n0.431444 0.061497 0.239287 O\n0.439571 0.062546 0.751467 O\n0.430342 0.568376 0.240279 O\n0.444705 0.566809 0.753120 O\n0.929974 0.064934 0.237953 O\n0.939778 0.064941 0.752174 O\n0.928291 0.561610 0.238228 O\n0.940055 0.578246 0.760652 O\n0.188886 0.440326 0.248463 O\n0.191823 0.442449 0.753686 O\n0.178560 0.922002 0.239957 O\n0.188113 0.931134 0.760269 O\n0.677071 0.422776 0.240482 O\n0.691408 0.434337 0.750881 O\n0.690627 0.937882 0.247934 O\n0.693418 0.935883 0.751645 O\n",
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"elements": [
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"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.575835016726322,
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"volume": 1985.880694039796,
"volume_molar": 8.305036855607046,
"formula_full": "Sr24 Ca8 Mn20 Fe12 O80",
"formula_reduced": "Sr6Ca2Mn5Fe3O20",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1092.16422745,
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"updated_at": "2021-11-28T01:35:11.665000Z",
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},
{
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