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{
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{
"id": "mp-616218",
"created_at": "2022-09-04T14:40:26.886125Z",
"structure_string": "Cd2 In8 I12\n1.0\n9.157849 0.000000 0.000000\n0.000000 9.157849 0.000000\n0.000000 0.000000 10.003560\nCd In I\n2 8 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.856925 0.643075 0.750000 In\n0.856925 0.643075 0.250000 In\n0.643075 0.143075 0.750000 In\n0.643075 0.143075 0.250000 In\n0.143075 0.356925 0.250000 In\n0.143075 0.356925 0.750000 In\n0.356925 0.856925 0.250000 In\n0.356925 0.856925 0.750000 In\n0.850834 0.306428 0.000000 I\n0.149166 0.693572 0.000000 I\n0.693572 0.850834 0.000000 I\n0.000000 0.000000 0.288430 I\n0.193572 0.649166 0.500000 I\n0.649166 0.806428 0.500000 I\n0.000000 0.000000 0.711570 I\n0.500000 0.500000 0.211570 I\n0.806428 0.350834 0.500000 I\n0.350834 0.193572 0.500000 I\n0.500000 0.500000 0.788430 I\n0.306428 0.149166 0.000000 I\n",
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},
{
"id": "mp-685995",
"created_at": "2022-09-04T14:40:26.797430Z",
"structure_string": "Ta12 Pb8 O38\n1.0\n3.756228 6.531631 0.000000\n-3.756228 6.531631 0.000000\n0.000000 0.150354 18.447188\nTa Pb O\n12 8 38\ndirect\n0.167116 0.167116 0.671554 Ta\n0.666698 0.166196 0.668690 Ta\n0.166196 0.666698 0.668690 Ta\n0.000000 0.500000 0.000000 Ta\n0.335146 0.335146 0.835621 Ta\n0.664854 0.664854 0.164379 Ta\n0.500000 0.000000 0.000000 Ta\n0.333302 0.833804 0.331310 Ta\n0.000000 0.000000 0.500000 Ta\n0.833804 0.333302 0.331310 Ta\n0.500000 0.500000 0.000000 Ta\n0.832884 0.832884 0.328446 Ta\n0.826407 0.826407 0.828920 Pb\n0.000000 0.000000 0.000000 Pb\n0.173593 0.173593 0.171080 Pb\n0.342417 0.342417 0.323882 Pb\n0.500000 0.500000 0.500000 Pb\n0.657583 0.657583 0.676118 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.454940 0.454940 0.897408 O\n0.872698 0.252632 0.683903 O\n0.079377 0.464641 0.895651 O\n0.252632 0.872698 0.683903 O\n0.796452 0.796452 0.976495 O\n0.202410 0.591453 0.018752 O\n0.193870 0.589003 0.772265 O\n0.787248 0.787248 0.231417 O\n0.464641 0.079377 0.895651 O\n0.873076 0.873076 0.691538 O\n0.591453 0.202410 0.018752 O\n0.408547 0.797590 0.981248 O\n0.589003 0.193870 0.772265 O\n0.410997 0.806130 0.227735 O\n0.126924 0.126924 0.308462 O\n0.539113 0.917056 0.355212 O\n0.535359 0.920623 0.104349 O\n0.127281 0.127281 0.559968 O\n0.806130 0.410997 0.227735 O\n0.797590 0.408547 0.981248 O\n0.212752 0.212752 0.768583 O\n0.203548 0.203548 0.023505 O\n0.917056 0.539113 0.355212 O\n0.334903 0.334903 0.440018 O\n0.747368 0.127302 0.316097 O\n0.920623 0.535359 0.104349 O\n0.745850 0.127143 0.562450 O\n0.460910 0.460910 0.649217 O\n0.872857 0.254150 0.437550 O\n0.127143 0.745850 0.562450 O\n0.127302 0.747368 0.316097 O\n0.545060 0.545060 0.102592 O\n0.539090 0.539090 0.350783 O\n0.254150 0.872857 0.437550 O\n0.665097 0.665097 0.559982 O\n0.082944 0.460887 0.644788 O\n0.460887 0.082944 0.644788 O\n0.872719 0.872719 0.440032 O\n",
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"elements": [
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"Pb",
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],
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"volume": 905.1775137698553,
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"formula_full": "Ta12 Pb8 O38",
"formula_reduced": "Ta6Pb4O19",
"formula_anonymous": "A4B6C19",
"energy": -526.50897147,
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"updated_at": "2021-11-28T01:34:53.417000Z",
"spacegroup": 12
},
{
"id": "mp-849720",
"created_at": "2022-09-04T14:40:26.810594Z",
"structure_string": "Li2 Fe8 B8 O24\n1.0\n5.233435 0.000000 0.000000\n0.149924 9.155822 0.000000\n0.103888 0.015380 10.079500\nLi Fe B O\n2 8 8 24\ndirect\n0.335417 0.323173 0.898145 Li\n0.658051 0.677364 0.652824 Li\n0.148952 0.847252 0.627792 Fe\n0.170707 0.502014 0.130774 Fe\n0.321392 0.987565 0.876669 Fe\n0.334766 0.665652 0.380166 Fe\n0.675771 0.333452 0.629038 Fe\n0.672186 0.999422 0.126846 Fe\n0.835225 0.160074 0.377049 Fe\n0.823108 0.507351 0.882987 Fe\n0.173373 0.504166 0.627954 B\n0.171228 0.828722 0.128150 B\n0.339887 0.998699 0.373144 B\n0.324744 0.665863 0.873330 B\n0.648662 0.998820 0.627936 B\n0.668588 0.330325 0.127178 B\n0.841390 0.497253 0.381164 B\n0.828042 0.167381 0.880000 B\n0.095262 0.504338 0.334867 O\n0.088085 0.155609 0.882656 O\n0.184737 0.792731 0.842618 O\n0.255011 0.866737 0.422115 O\n0.183804 0.118652 0.370746 O\n0.198574 0.544015 0.928807 O\n0.326508 0.384726 0.650813 O\n0.330880 0.936678 0.076170 O\n0.278299 0.633937 0.580410 O\n0.287194 0.699635 0.175671 O\n0.410354 0.344266 0.108068 O\n0.405501 0.005756 0.686331 O\n0.594288 0.005034 0.327546 O\n0.576768 0.659051 0.843926 O\n0.704883 0.293148 0.829395 O\n0.753501 0.362240 0.429115 O\n0.684793 0.615759 0.382831 O\n0.669407 0.058748 0.930225 O\n0.826489 0.444291 0.089762 O\n0.779451 0.871759 0.620452 O\n0.747113 0.130153 0.575610 O\n0.780342 0.201483 0.174992 O\n0.915259 0.848960 0.131052 O\n0.910654 0.501448 0.658602 O\n",
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"elements": [
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"O"
],
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"density": 3.201323301723692,
"density_atomic": 0.08696132048611747,
"volume": 482.9733468307314,
"volume_molar": 6.92507970938801,
"formula_full": "Li2 Fe8 B8 O24",
"formula_reduced": "LiFe4(BO3)4",
"formula_anonymous": "AB4C4D12",
"energy": -337.39305376,
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"updated_at": "2021-11-28T01:34:55.049000Z",
"spacegroup": 1
},
{
"id": "mp-779330",
"created_at": "2022-09-04T14:40:26.812431Z",
"structure_string": "Li8 Mn4 H32 S8 O48\n1.0\n0.001407 9.282657 -0.006707\n5.470701 -4.647249 9.436582\n12.525782 0.001837 0.135418\nLi Mn H S O\n8 4 32 8 48\ndirect\n0.008721 0.247969 0.307894 Li\n0.631319 0.273120 0.332538 Li\n0.365967 0.732881 0.160992 Li\n0.759994 0.751567 0.190584 Li\n0.241960 0.252490 0.808009 Li\n0.632856 0.269880 0.835200 Li\n0.364369 0.726294 0.668440 Li\n0.985752 0.748465 0.694540 Li\n0.998958 0.498649 0.001515 Mn\n0.251021 0.999289 0.251920 Mn\n0.499278 0.499509 0.500119 Mn\n0.746560 0.998475 0.750025 Mn\n0.014170 0.251397 0.038808 H\n0.727649 0.257652 0.053638 H\n0.357182 0.279502 0.044512 H\n0.976703 0.033388 0.175508 H\n0.556539 0.031986 0.173489 H\n0.813888 0.627354 0.004788 H\n0.312382 0.614930 0.009816 H\n0.401093 0.289573 0.166061 H\n0.112928 0.707354 0.336748 H\n0.694378 0.382934 0.491610 H\n0.236854 0.252234 0.541094 H\n0.181925 0.371416 0.495490 H\n0.526198 0.254185 0.556148 H\n0.916999 0.279543 0.543449 H\n0.056478 0.032399 0.675694 H\n0.475477 0.034299 0.673956 H\n0.524795 0.967676 0.322967 H\n0.943479 0.970877 0.324752 H\n0.078535 0.716025 0.458757 H\n0.470496 0.743017 0.449204 H\n0.813913 0.625348 0.510905 H\n0.764276 0.748486 0.456043 H\n0.300595 0.614778 0.505583 H\n0.888094 0.290877 0.664929 H\n0.594058 0.708129 0.835975 H\n0.684245 0.383827 0.991133 H\n0.187450 0.372853 0.993656 H\n0.442398 0.967475 0.824559 H\n0.024333 0.966341 0.825433 H\n0.637067 0.715385 0.958411 H\n0.273062 0.744123 0.947114 H\n0.987613 0.747590 0.957926 H\n0.755614 0.036244 0.018822 S\n0.524185 0.532094 0.204436 S\n0.989711 0.466041 0.296103 S\n0.276278 0.034918 0.521083 S\n0.720274 0.962367 0.479648 S\n0.006118 0.530159 0.706682 S\n0.478853 0.469914 0.795788 S\n0.242478 0.964956 0.980937 S\n0.922186 0.101953 0.035035 O\n0.667508 0.120156 0.017315 O\n0.082105 0.336024 0.046302 O\n0.745587 0.346827 0.051776 O\n0.373671 0.228811 0.128986 O\n0.021015 0.002487 0.250483 O\n0.480656 0.998584 0.248611 O\n0.674519 0.632192 0.101761 O\n0.992797 0.431233 0.195309 O\n0.388157 0.563622 0.159658 O\n0.487705 0.381761 0.250172 O\n0.269321 0.036725 0.402904 O\n0.780956 0.111800 0.373416 O\n0.667944 0.886438 0.125993 O\n0.234311 0.964392 0.098529 O\n0.103244 0.615891 0.252189 O\n0.821695 0.432612 0.341151 O\n0.562828 0.568887 0.303707 O\n0.039863 0.364938 0.397632 O\n0.177726 0.103047 0.536188 O\n0.449088 0.118583 0.517971 O\n0.252471 0.337131 0.547505 O\n0.595818 0.345235 0.552137 O\n0.145979 0.767992 0.373976 O\n0.853253 0.228734 0.629006 O\n0.403112 0.653921 0.448801 O\n0.747724 0.660915 0.454162 O\n0.978116 0.996246 0.751086 O\n0.518483 0.002356 0.748849 O\n0.547870 0.877927 0.482226 O\n0.821711 0.897663 0.462521 O\n0.956195 0.631033 0.604690 O\n0.442568 0.433470 0.695897 O\n0.173907 0.562347 0.661855 O\n0.891983 0.380200 0.751308 O\n0.762810 0.038753 0.900555 O\n0.330336 0.114291 0.872983 O\n0.213829 0.885943 0.628665 O\n0.726816 0.958716 0.598900 O\n0.514164 0.619942 0.749889 O\n0.613761 0.437932 0.841612 O\n0.003783 0.565557 0.806920 O\n0.327224 0.369731 0.897399 O\n0.620809 0.767928 0.874059 O\n0.251427 0.653589 0.950013 O\n0.917989 0.663260 0.950974 O\n0.331751 0.881481 0.983542 O\n0.076124 0.897096 0.965796 O\n",
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"formula_full": "Li8 Mn4 H32 S8 O48",
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{
"id": "mp-1074846",
"created_at": "2022-09-04T14:40:26.816416Z",
"structure_string": "Mg14 Si8\n1.0\n5.270266 0.000000 0.000000\n-1.164105 5.990122 0.000000\n-1.090716 -1.819418 14.017087\nMg Si\n14 8\ndirect\n0.433734 0.282072 0.101064 Mg\n0.766610 0.070835 0.356736 Mg\n0.185371 0.489998 0.477843 Mg\n0.306194 0.225349 0.301065 Mg\n0.487453 0.801235 0.136371 Mg\n0.203614 0.748318 0.691885 Mg\n0.157704 0.242019 0.681698 Mg\n0.196114 0.978586 0.480098 Mg\n0.956098 0.452859 0.034074 Mg\n0.955026 0.931602 0.013863 Mg\n0.473673 0.516887 0.914364 Mg\n0.437332 0.005606 0.897570 Mg\n0.696822 0.823968 0.571260 Mg\n0.676975 0.321234 0.550859 Mg\n0.993639 0.616030 0.859558 Si\n0.895317 0.195138 0.179913 Si\n0.326541 0.754638 0.316022 Si\n0.635929 0.120988 0.728155 Si\n0.989630 0.198662 0.863362 Si\n0.899230 0.601320 0.229297 Si\n0.684026 0.579339 0.384991 Si\n0.646547 0.539667 0.726324 Si\n",
"nsites": 22,
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"formula_full": "Mg14 Si8",
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{
"id": "mp-1096849",
"created_at": "2022-09-04T14:40:26.821734Z",
"structure_string": "Zn6 Ga4 S12\n1.0\n7.262786 4.965976 0.000000\n-7.262786 4.965976 0.000000\n0.000000 1.805076 6.639434\nZn Ga S\n6 4 12\ndirect\n0.306739 0.480002 0.516823 Zn\n0.519998 0.693261 0.983177 Zn\n0.693261 0.519998 0.483177 Zn\n0.480002 0.306739 0.016823 Zn\n0.179527 0.820473 0.250000 Zn\n0.820473 0.179527 0.750000 Zn\n0.985526 0.671991 0.862256 Ga\n0.328009 0.014474 0.637744 Ga\n0.014474 0.328009 0.137744 Ga\n0.671991 0.985526 0.362256 Ga\n0.137516 0.915648 0.956994 S\n0.084352 0.862484 0.543006 S\n0.862484 0.084352 0.043006 S\n0.915648 0.137516 0.456994 S\n0.295833 0.428915 0.169818 S\n0.571085 0.704167 0.330182 S\n0.704167 0.571085 0.830182 S\n0.428915 0.295833 0.669818 S\n0.534701 0.924030 0.736535 S\n0.075970 0.465299 0.763465 S\n0.465299 0.075970 0.263465 S\n0.924030 0.534701 0.236535 S\n",
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{
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