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{
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{
"id": "mp-555273",
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"structure_string": "Ca12 Ge4 Cl8 O16\n1.0\n5.765464 0.000000 0.000000\n0.000000 10.447546 0.000000\n0.000000 0.000000 11.786770\nCa Ge Cl O\n12 4 8 16\ndirect\n0.382756 0.580295 0.336681 Ca\n0.398025 0.250000 0.959669 Ca\n0.617244 0.419705 0.663319 Ca\n0.601975 0.750000 0.040331 Ca\n0.882756 0.419705 0.163319 Ca\n0.101975 0.250000 0.459669 Ca\n0.882756 0.080295 0.163319 Ca\n0.382756 0.919705 0.336681 Ca\n0.117244 0.919705 0.836681 Ca\n0.117244 0.580295 0.836681 Ca\n0.898025 0.750000 0.540331 Ca\n0.617244 0.080295 0.663319 Ca\n0.321783 0.250000 0.221401 Ge\n0.678217 0.750000 0.778599 Ge\n0.178217 0.250000 0.721401 Ge\n0.821783 0.750000 0.278599 Ge\n0.751525 0.432551 0.929911 Cl\n0.248475 0.932551 0.070089 Cl\n0.248475 0.567449 0.070089 Cl\n0.251525 0.567449 0.570089 Cl\n0.748475 0.432551 0.429911 Cl\n0.751525 0.067449 0.929911 Cl\n0.251525 0.932551 0.570089 Cl\n0.748475 0.067449 0.429911 Cl\n0.221516 0.382530 0.303271 O\n0.278484 0.117470 0.803271 O\n0.872484 0.750000 0.897787 O\n0.721516 0.882530 0.196729 O\n0.894130 0.250000 0.664526 O\n0.394130 0.750000 0.835474 O\n0.105870 0.750000 0.335474 O\n0.627516 0.750000 0.397787 O\n0.721516 0.617470 0.196729 O\n0.778484 0.617470 0.696729 O\n0.221516 0.117470 0.303271 O\n0.778484 0.882530 0.696729 O\n0.127516 0.250000 0.102213 O\n0.605870 0.250000 0.164526 O\n0.278484 0.382530 0.803271 O\n0.372484 0.250000 0.602213 O\n",
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{
"id": "mp-1020013",
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"structure_string": "Li8 S8 O28\n1.0\n4.931592 0.000000 0.000000\n0.000000 8.369923 0.000000\n0.000000 0.000000 13.357166\nLi S O\n8 8 28\ndirect\n0.600975 0.568545 0.396152 Li\n0.899025 0.931455 0.896152 Li\n0.399025 0.068545 0.603848 Li\n0.100975 0.431455 0.103848 Li\n0.399025 0.431455 0.603848 Li\n0.100975 0.068545 0.103848 Li\n0.600975 0.931455 0.396152 Li\n0.899025 0.568545 0.896152 Li\n0.777984 0.250000 0.283774 S\n0.722016 0.250000 0.783774 S\n0.222016 0.750000 0.716226 S\n0.277984 0.750000 0.216226 S\n0.885460 0.250000 0.496049 S\n0.614540 0.250000 0.996049 S\n0.114540 0.750000 0.503951 S\n0.385460 0.750000 0.003951 S\n0.624451 0.396646 0.293876 O\n0.875549 0.103354 0.793876 O\n0.375549 0.896646 0.706124 O\n0.124451 0.603354 0.206124 O\n0.375549 0.603354 0.706124 O\n0.124451 0.896646 0.206124 O\n0.624451 0.103354 0.293876 O\n0.875549 0.396646 0.793876 O\n0.970275 0.250000 0.200787 O\n0.529725 0.250000 0.700787 O\n0.029725 0.750000 0.799213 O\n0.470275 0.750000 0.299213 O\n0.999563 0.250000 0.381859 O\n0.500437 0.250000 0.881859 O\n0.000437 0.750000 0.618141 O\n0.499563 0.750000 0.118141 O\n0.725795 0.396274 0.507758 O\n0.774205 0.103726 0.007758 O\n0.274205 0.896274 0.492242 O\n0.225795 0.603726 0.992242 O\n0.274205 0.603726 0.492242 O\n0.225795 0.896274 0.992242 O\n0.725795 0.103726 0.507758 O\n0.774205 0.396274 0.007758 O\n0.136386 0.250000 0.554160 O\n0.363614 0.250000 0.054160 O\n0.863614 0.750000 0.445840 O\n0.636386 0.750000 0.945840 O\n",
"nsites": 44,
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"formula_full": "Li8 S8 O28",
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},
{
"id": "mp-1208953",
"created_at": "2022-09-04T14:46:33.177900Z",
"structure_string": "Sm4 Al18 Co6\n1.0\n3.762250 -6.383635 0.000000\n3.762250 6.383635 0.000000\n0.000000 0.000000 9.399980\nSm Al Co\n4 18 6\ndirect\n0.993596 0.670896 0.250000 Sm\n0.006404 0.329104 0.750000 Sm\n0.670896 0.993596 0.250000 Sm\n0.329104 0.006404 0.750000 Sm\n0.126539 0.126539 0.250000 Al\n0.873461 0.873461 0.750000 Al\n0.000094 0.335213 0.069561 Al\n0.999906 0.664787 0.930439 Al\n0.999906 0.664787 0.569561 Al\n0.335213 0.000094 0.430439 Al\n0.000094 0.335213 0.430439 Al\n0.664787 0.999906 0.569561 Al\n0.664787 0.999906 0.930439 Al\n0.335213 0.000094 0.069561 Al\n0.332750 0.332750 0.541006 Al\n0.667250 0.667250 0.458994 Al\n0.667250 0.667250 0.041006 Al\n0.332750 0.332750 0.958994 Al\n0.338121 0.550818 0.250000 Al\n0.661879 0.449182 0.750000 Al\n0.550818 0.338121 0.250000 Al\n0.449182 0.661879 0.750000 Al\n0.670470 0.329530 0.000000 Co\n0.329530 0.670470 0.000000 Co\n0.329530 0.670470 0.500000 Co\n0.670470 0.329530 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n",
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"formula_full": "Sm4 Al18 Co6",
"formula_reduced": "Sm2(Al3Co)3",
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},
{
"id": "mp-1202145",
"created_at": "2022-09-04T14:46:33.240940Z",
"structure_string": "Re4 C8 N4 Cl16\n1.0\n6.777913 0.000000 0.000000\n2.962305 9.858082 0.000000\n2.397483 0.064886 13.641180\nRe C N Cl\n4 8 4 16\ndirect\n0.859162 0.977062 0.974514 Re\n0.140838 0.022938 0.025486 Re\n0.681363 0.461108 0.488176 Re\n0.318637 0.538892 0.511824 Re\n0.690437 0.585896 0.816496 C\n0.309563 0.414104 0.183504 C\n0.342976 0.549217 0.881725 C\n0.657024 0.450783 0.118275 C\n0.261675 0.123986 0.683780 C\n0.738325 0.876014 0.316220 C\n0.651742 0.033489 0.654771 C\n0.348258 0.966511 0.345229 C\n0.512157 0.571166 0.844022 N\n0.487843 0.428834 0.155978 N\n0.457699 0.084886 0.672742 N\n0.542301 0.915114 0.327258 N\n0.735187 0.352727 0.633586 Cl\n0.264813 0.647273 0.366414 Cl\n0.760976 0.640667 0.547580 Cl\n0.239024 0.359333 0.452420 Cl\n0.857038 0.777485 0.053423 Cl\n0.142962 0.222515 0.946577 Cl\n0.770467 0.540749 0.333621 Cl\n0.229533 0.459251 0.666379 Cl\n0.014718 0.859111 0.834518 Cl\n0.985282 0.140889 0.165482 Cl\n0.746363 0.252872 0.420061 Cl\n0.253637 0.747128 0.579939 Cl\n0.588068 0.080831 0.096313 Cl\n0.411932 0.919169 0.903687 Cl\n0.747340 0.164359 0.880211 Cl\n0.252660 0.835641 0.119789 Cl\n",
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"elements": [
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"formula_full": "Re4 C8 N4 Cl16",
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},
{
"id": "mp-698313",
"created_at": "2022-09-04T14:46:33.510084Z",
"structure_string": "Rb4 Cu2 H8 C8 O20\n1.0\n6.980050 -0.018278 -0.983246\n-1.616860 8.428892 -2.734546\n0.010404 -0.021861 9.058644\nRb Cu H C O\n4 2 8 8 20\ndirect\n0.628726 0.880796 0.832440 Rb\n0.371274 0.119204 0.167560 Rb\n0.743919 0.449786 0.871691 Rb\n0.256081 0.550214 0.128309 Rb\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.502677 0.172108 0.561981 H\n0.497323 0.827892 0.438019 H\n0.705548 0.230996 0.514668 H\n0.294452 0.769004 0.485332 H\n0.137653 0.817847 0.917503 H\n0.862347 0.182153 0.082497 H\n0.152062 0.812048 0.744651 H\n0.847938 0.187952 0.255349 H\n0.943550 0.848985 0.181597 C\n0.056450 0.151015 0.818403 C\n0.737047 0.843392 0.224001 C\n0.262953 0.156608 0.775999 C\n0.778358 0.534969 0.324607 C\n0.221642 0.465031 0.675393 C\n0.871456 0.633929 0.500377 C\n0.128544 0.366071 0.499623 C\n0.087548 0.923930 0.296805 O\n0.912452 0.076070 0.703195 O\n0.960891 0.781408 0.041941 O\n0.039109 0.218592 0.958059 O\n0.734979 0.909008 0.372746 O\n0.265021 0.090992 0.627254 O\n0.588406 0.777758 0.119725 O\n0.411594 0.222242 0.880275 O\n0.598895 0.463602 0.301475 O\n0.401105 0.536398 0.698525 O\n0.874742 0.530996 0.218457 O\n0.125258 0.469004 0.781543 O\n0.766246 0.621307 0.602980 O\n0.233754 0.378693 0.397020 O\n0.037966 0.720416 0.534607 O\n0.962034 0.279584 0.465393 O\n0.569827 0.244637 0.515397 O\n0.430173 0.755363 0.484603 O\n0.216346 0.866773 0.856551 O\n0.783654 0.133227 0.143449 O\n",
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"formula_full": "Rb4 Cu2 H8 C8 O20",
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{
"id": "mp-989504",
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"structure_string": "Na2 Li1 N1 F6\n1.0\n0.000000 3.794373 3.794373\n3.794373 0.000000 3.794373\n3.794373 3.794373 0.000000\nNa Li N F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 N\n0.238884 0.761116 0.761116 F\n0.238884 0.761116 0.238884 F\n0.761116 0.238884 0.761116 F\n0.761116 0.761116 0.238884 F\n0.238884 0.238884 0.761116 F\n0.761116 0.238884 0.238884 F\n",
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"volume": 109.25719828300437,
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"formula_full": "Na2 Li1 N1 F6",
"formula_reduced": "Na2LiNF6",
"formula_anonymous": "ABC2D6",
"energy": -42.52466041,
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{
"id": "mp-1195452",
"created_at": "2022-09-04T14:46:33.056498Z",
"structure_string": "Rb12 Sb8 I36\n1.0\n8.447352 0.000000 0.000000\n0.000000 15.039635 0.000000\n0.000000 15.027240 21.058515\nRb Sb I\n12 8 36\ndirect\n0.517469 0.756695 0.772515 Rb\n0.982531 0.756695 0.272515 Rb\n0.482531 0.243305 0.227485 Rb\n0.017469 0.243305 0.727485 Rb\n0.510420 0.749494 0.431947 Rb\n0.989580 0.749494 0.931947 Rb\n0.489580 0.250506 0.568053 Rb\n0.010420 0.250506 0.068053 Rb\n0.474813 0.257829 0.894192 Rb\n0.025187 0.257829 0.394192 Rb\n0.525187 0.742171 0.105808 Rb\n0.974813 0.742171 0.605808 Rb\n0.507462 0.004012 0.158163 Sb\n0.992538 0.004012 0.658163 Sb\n0.492538 0.995988 0.841837 Sb\n0.007462 0.995988 0.341837 Sb\n0.491315 0.507401 0.658941 Sb\n0.008685 0.507401 0.158941 Sb\n0.508685 0.492599 0.341059 Sb\n0.991315 0.492599 0.841059 Sb\n0.068585 0.748858 0.748203 I\n0.431415 0.748858 0.248203 I\n0.931415 0.251142 0.251797 I\n0.568585 0.251142 0.751797 I\n0.057304 0.758640 0.418229 I\n0.442696 0.758640 0.918229 I\n0.942696 0.241360 0.581771 I\n0.557304 0.241360 0.081771 I\n0.933386 0.257369 0.920248 I\n0.566614 0.257369 0.420248 I\n0.066614 0.742631 0.079752 I\n0.433386 0.742631 0.579752 I\n0.806890 0.977034 0.439416 I\n0.693110 0.977034 0.939416 I\n0.193110 0.022966 0.560584 I\n0.306890 0.022966 0.060584 I\n0.794263 0.526482 0.921404 I\n0.705737 0.526482 0.421404 I\n0.205737 0.473518 0.078596 I\n0.294263 0.473518 0.578596 I\n0.793087 0.965913 0.109689 I\n0.706913 0.965913 0.609689 I\n0.206913 0.034087 0.890311 I\n0.293087 0.034087 0.390311 I\n0.777615 0.532508 0.587624 I\n0.722385 0.532508 0.087624 I\n0.222385 0.467492 0.412376 I\n0.277615 0.467492 0.912376 I\n0.797902 0.967273 0.777424 I\n0.702098 0.967273 0.277424 I\n0.202098 0.032727 0.222576 I\n0.297902 0.032727 0.722576 I\n0.816946 0.538596 0.255553 I\n0.683054 0.538596 0.755553 I\n0.183054 0.461404 0.744447 I\n0.316946 0.461404 0.244447 I\n",
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"spacegroup": 14
},
{
"id": "mp-1276259",
"created_at": "2022-09-04T14:46:33.336524Z",
"structure_string": "Na1 Co3 O6\n1.0\n4.317189 2.518383 -0.007938\n-4.295306 2.480945 0.016471\n-1.446008 0.835824 5.706616\nNa Co O\n1 3 6\ndirect\n0.331819 0.166071 0.499960 Na\n0.671227 0.335587 0.000114 Co\n0.332245 0.666145 0.999965 Co\n0.001093 0.000507 0.999956 Co\n0.313569 0.927130 0.173188 O\n0.021395 0.277087 0.174324 O\n0.663118 0.614582 0.169950 O\n0.663411 0.048644 0.830124 O\n0.313923 0.386518 0.826872 O\n0.021535 0.744396 0.825547 O\n",
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