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{
"id": "mp-755475",
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{
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"structure_string": "Li8 Cr4 C4 S4 O28\n1.0\n-0.000002 6.445678 0.000009\n0.353816 0.000015 10.254412\n8.988305 -0.000003 0.072423\nLi Cr C S O\n8 4 4 4 28\ndirect\n0.974635 0.108461 0.180726 Li\n0.974595 0.608421 0.180678 Li\n0.525278 0.108474 0.180754 Li\n0.525342 0.608393 0.180710 Li\n0.474623 0.391566 0.819289 Li\n0.474620 0.891584 0.819320 Li\n0.025304 0.391578 0.819254 Li\n0.025304 0.891593 0.819275 Li\n0.750006 0.881293 0.360484 Cr\n0.250045 0.618875 0.639449 Cr\n0.750116 0.381190 0.360722 Cr\n0.250053 0.118784 0.639547 Cr\n0.749998 0.361291 0.062121 C\n0.749981 0.861347 0.062058 C\n0.249992 0.138698 0.937953 C\n0.249990 0.638648 0.937871 C\n0.250079 0.353364 0.423924 S\n0.249957 0.853456 0.423857 S\n0.749985 0.146570 0.576177 S\n0.750043 0.646578 0.576024 S\n0.249975 0.125563 0.080308 O\n0.249983 0.625459 0.080228 O\n0.749979 0.374448 0.919756 O\n0.749985 0.874504 0.919690 O\n0.750017 0.466258 0.144069 O\n0.749972 0.966326 0.143989 O\n0.250012 0.033702 0.856040 O\n0.250002 0.533706 0.855885 O\n0.749997 0.249035 0.133880 O\n0.749984 0.749106 0.133830 O\n0.249990 0.250928 0.866150 O\n0.249985 0.750911 0.866126 O\n0.749968 0.107123 0.418997 O\n0.749995 0.607142 0.418832 O\n0.250007 0.392872 0.581088 O\n0.249980 0.892861 0.581060 O\n0.250033 0.206775 0.424457 O\n0.250005 0.706870 0.424312 O\n0.749979 0.293166 0.575655 O\n0.750000 0.793156 0.575543 O\n0.066621 0.405634 0.341118 O\n0.066475 0.905766 0.341116 O\n0.433572 0.405622 0.341147 O\n0.433413 0.905786 0.341121 O\n0.566523 0.094287 0.658965 O\n0.566574 0.594259 0.658777 O\n0.933469 0.094288 0.658928 O\n0.933561 0.594286 0.658740 O\n",
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"density_atomic": 0.08081739064960962,
"volume": 593.931573565743,
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"formula_full": "Li8 Cr4 C4 S4 O28",
"formula_reduced": "Li2CrCSO7",
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"updated_at": "2021-11-28T01:34:44.121000Z",
"spacegroup": 11
},
{
"id": "mp-1174296",
"created_at": "2022-09-04T14:39:13.645297Z",
"structure_string": "Li8 Mn6 O14\n1.0\n5.310262 0.000000 0.000000\n0.601909 6.478491 0.000000\n2.063581 0.214889 7.496231\nLi Mn O\n8 6 14\ndirect\n0.500000 0.000000 0.500000 Li\n0.217791 0.570059 0.074048 Li\n0.076533 0.854500 0.353760 Li\n0.782209 0.429941 0.925952 Li\n0.650243 0.725012 0.208193 Li\n0.349757 0.274988 0.791807 Li\n0.923467 0.145500 0.646240 Li\n0.000000 0.000000 0.000000 Li\n0.570520 0.858313 0.858100 Mn\n0.429480 0.141687 0.141900 Mn\n0.286094 0.427017 0.429618 Mn\n0.713906 0.572983 0.570382 Mn\n0.140961 0.716051 0.718131 Mn\n0.859039 0.283949 0.281869 Mn\n0.801079 0.850352 0.615888 O\n0.515815 0.415206 0.183802 O\n0.368609 0.701999 0.471662 O\n0.127807 0.271868 0.057772 O\n0.941576 0.566683 0.326935 O\n0.652457 0.131615 0.901393 O\n0.277312 0.971887 0.759787 O\n0.198921 0.149648 0.384112 O\n0.872193 0.728132 0.942228 O\n0.722688 0.028113 0.240213 O\n0.484185 0.584794 0.816198 O\n0.347543 0.868385 0.098607 O\n0.058424 0.433317 0.673065 O\n0.631391 0.298001 0.528338 O\n",
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"formula_full": "Li8 Mn6 O14",
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"spacegroup": 2
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{
"id": "mp-1047375",
"created_at": "2022-09-04T14:39:13.646523Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n1.637649 -5.635592 0.000000\n1.637649 5.635592 0.000000\n0.000000 0.000000 11.184332\nMg Bi O\n2 4 8\ndirect\n0.611150 0.388850 0.750000 Mg\n0.388850 0.611150 0.250000 Mg\n0.132010 0.867990 0.080057 Bi\n0.867990 0.132010 0.919943 Bi\n0.132010 0.867990 0.419943 Bi\n0.867990 0.132010 0.580057 Bi\n0.783460 0.216540 0.375854 O\n0.216540 0.783460 0.624146 O\n0.216540 0.783460 0.875854 O\n0.783460 0.216540 0.124146 O\n0.007740 0.992260 0.250000 O\n0.992260 0.007740 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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"volume": 206.44312015730108,
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"formula_full": "Mg2 Bi4 O8",
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"energy": -83.12491394,
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"spacegroup": 63
},
{
"id": "mp-1236807",
"created_at": "2022-09-04T14:39:13.649592Z",
"structure_string": "Ba2 Li1 La1 Cu3 O7\n1.0\n3.949282 0.000000 0.000000\n0.000000 3.944778 0.000000\n0.000000 0.000000 12.817565\nBa Li La Cu O\n2 1 1 3 7\ndirect\n0.500000 0.500000 0.879740 Ba\n0.500000 0.500000 0.173780 Ba\n0.500000 0.500000 0.666211 Li\n0.500000 0.500000 0.467036 La\n0.000000 0.000000 0.648776 Cu\n0.000000 0.000000 0.343262 Cu\n0.000000 0.000000 0.022116 Cu\n0.500000 0.000000 0.603914 O\n0.000000 0.500000 0.605484 O\n0.500000 0.000000 0.348695 O\n0.000000 0.500000 0.349123 O\n0.000000 0.500000 0.034545 O\n0.500000 0.000000 0.034275 O\n0.000000 0.000000 0.812153 O\n",
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"volume": 199.68536744303194,
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"formula_full": "Ba2 Li1 La1 Cu3 O7",
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"spacegroup": 99
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{
"id": "mp-28480",
"created_at": "2022-09-04T14:39:13.652529Z",
"structure_string": "Sc2 N1 Cl2\n1.0\n1.684831 -2.918213 0.000000\n1.684831 2.918213 0.000000\n0.000000 0.000000 9.565766\nSc N Cl\n2 1 2\ndirect\n0.666667 0.333333 0.624222 Sc\n0.333333 0.666667 0.375778 Sc\n0.000000 0.000000 0.500000 N\n0.666667 0.333333 0.199302 Cl\n0.333333 0.666667 0.800698 Cl\n",
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],
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{
"id": "mp-851112",
"created_at": "2022-09-04T14:39:13.655333Z",
"structure_string": "Ba18 La10 Br66\n1.0\n12.241504 0.000000 0.000000\n-3.898542 11.652992 0.000000\n-3.904179 -5.593346 22.482044\nBa La Br\n18 10 66\ndirect\n0.923815 0.254098 0.928514 Ba\n0.319836 0.092507 0.965662 Ba\n0.472526 0.022812 0.194790 Ba\n0.868839 0.266329 0.339397 Ba\n0.250510 0.125138 0.376672 Ba\n0.676696 0.398236 0.539986 Ba\n0.075287 0.243284 0.564837 Ba\n0.758015 0.359857 0.122150 Ba\n0.136800 0.229788 0.160659 Ba\n0.863200 0.770212 0.839341 Ba\n0.241985 0.640143 0.877850 Ba\n0.924713 0.756716 0.435163 Ba\n0.323304 0.601764 0.460014 Ba\n0.749490 0.874862 0.623328 Ba\n0.131161 0.733671 0.660603 Ba\n0.527474 0.977188 0.805210 Ba\n0.680164 0.907493 0.034338 Ba\n0.076185 0.745902 0.071486 Ba\n0.381070 0.044906 0.586590 La\n0.182615 0.141660 0.764665 La\n0.857037 0.350919 0.732585 La\n0.625351 0.457790 0.925958 La\n0.462115 0.534658 0.686930 La\n0.537885 0.465342 0.313070 La\n0.374649 0.542210 0.074042 La\n0.142963 0.649081 0.267415 La\n0.817385 0.858340 0.235335 La\n0.618930 0.955094 0.413410 La\n0.772042 0.140736 0.783163 Br\n0.951062 0.154558 0.675458 Br\n0.621228 0.210932 0.918983 Br\n0.742540 0.047977 0.194338 Br\n0.158600 0.014398 0.636006 Br\n0.064745 0.079298 0.872858 Br\n0.653557 0.183444 0.628600 Br\n0.436498 0.179395 0.736963 Br\n0.808478 0.220940 0.474947 Br\n0.580248 0.116434 0.339760 Br\n0.478210 0.118189 0.475510 Br\n0.159901 0.038175 0.488429 Br\n0.358419 0.299472 0.878613 Br\n0.887251 0.185175 0.060957 Br\n0.817251 0.453837 0.854426 Br\n0.550443 0.105462 0.073225 Br\n0.944280 0.429183 0.625961 Br\n0.239629 0.035670 0.093386 Br\n0.396779 0.302046 0.590273 Br\n0.981518 0.381716 0.226634 Br\n0.352471 0.212956 0.263559 Br\n0.657186 0.317117 0.241872 Br\n0.033043 0.116697 0.274855 Br\n0.250033 0.359060 0.710702 Br\n0.702992 0.497862 0.693352 Br\n0.075329 0.354424 0.821829 Br\n0.751797 0.465874 0.405553 Br\n0.566342 0.558106 0.820853 Br\n0.451698 0.394741 0.423369 Br\n0.797789 0.713568 0.969358 Br\n0.472633 0.610875 0.965308 Br\n0.126333 0.318226 0.437063 Br\n0.148417 0.528878 0.984120 Br\n0.851583 0.471122 0.015880 Br\n0.873667 0.681774 0.562937 Br\n0.527367 0.389125 0.034692 Br\n0.202211 0.286432 0.030642 Br\n0.548302 0.605259 0.576631 Br\n0.433658 0.441894 0.179147 Br\n0.248203 0.534126 0.594447 Br\n0.924671 0.645576 0.178171 Br\n0.297008 0.502138 0.306648 Br\n0.749967 0.640940 0.289298 Br\n0.966957 0.883303 0.725145 Br\n0.342814 0.682883 0.758128 Br\n0.647529 0.787044 0.736441 Br\n0.018482 0.618284 0.773366 Br\n0.603221 0.697954 0.409727 Br\n0.760371 0.964330 0.906614 Br\n0.055720 0.570817 0.374039 Br\n0.449557 0.894538 0.926775 Br\n0.182749 0.546163 0.145574 Br\n0.112749 0.814825 0.939043 Br\n0.641581 0.700528 0.121387 Br\n0.840099 0.961825 0.511571 Br\n0.521790 0.881811 0.524490 Br\n0.419752 0.883566 0.660240 Br\n0.191522 0.779060 0.525053 Br\n0.563502 0.820605 0.263037 Br\n0.346443 0.816556 0.371400 Br\n0.935255 0.920702 0.127142 Br\n0.841400 0.985602 0.363994 Br\n0.257460 0.952023 0.805662 Br\n0.378772 0.789068 0.081017 Br\n0.048938 0.845442 0.324542 Br\n0.227958 0.859264 0.216837 Br\n",
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"formula_full": "Ba18 La10 Br66",
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"energy": -427.47318836,
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"spacegroup": 2
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{
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"structure_string": "Co3 H18 C8 N6 O8\n1.0\n8.464612 0.000000 0.000000\n2.850007 8.033032 0.000000\n2.930146 2.037925 7.773240\nCo H C N O\n3 18 8 6 8\ndirect\n0.624026 0.624162 0.623864 Co\n0.375974 0.375838 0.376136 Co\n0.000000 0.000000 0.000000 Co\n0.093825 0.638360 0.070893 H\n0.638421 0.070457 0.094865 H\n0.071924 0.094986 0.638109 H\n0.906175 0.361640 0.929107 H\n0.361579 0.929543 0.905135 H\n0.928076 0.905014 0.361891 H\n0.239035 0.707138 0.898847 H\n0.706592 0.899064 0.238035 H\n0.899520 0.237791 0.707127 H\n0.760965 0.292862 0.101153 H\n0.293408 0.100936 0.761965 H\n0.100480 0.762209 0.292873 H\n0.050463 0.712454 0.883247 H\n0.711804 0.882117 0.051859 H\n0.881727 0.051092 0.712889 H\n0.949537 0.287546 0.116753 H\n0.288196 0.117883 0.948141 H\n0.118273 0.948908 0.287111 H\n0.441618 0.767209 0.561452 C\n0.767617 0.561506 0.441736 C\n0.560901 0.441793 0.767307 C\n0.558382 0.232791 0.438548 C\n0.232383 0.438494 0.558264 C\n0.439099 0.558207 0.232693 C\n0.715672 0.715514 0.714912 C\n0.284328 0.284486 0.285088 C\n0.108887 0.733402 0.958832 N\n0.733435 0.958309 0.109010 N\n0.958837 0.108805 0.733466 N\n0.891113 0.266598 0.041168 N\n0.266565 0.041691 0.890990 N\n0.041163 0.891195 0.266534 N\n0.316336 0.859625 0.519902 O\n0.859383 0.519974 0.316497 O\n0.519876 0.316037 0.859812 O\n0.683664 0.140375 0.480098 O\n0.140617 0.480026 0.683503 O\n0.480124 0.683963 0.140188 O\n0.776815 0.777076 0.777060 O\n0.223185 0.222924 0.222940 O\n",
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