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{
"id": "mp-570775",
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{
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{
"id": "mp-771914",
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"structure_string": "Ba6 La4 Cl24\n1.0\n11.759906 0.000000 0.000000\n0.000000 11.759906 0.000000\n0.000000 0.000000 7.164502\nBa La Cl\n6 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.682440 0.182440 0.500000 Ba\n0.182440 0.317560 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.817560 0.682440 0.500000 Ba\n0.317560 0.817560 0.500000 Ba\n0.364030 0.135970 0.000000 La\n0.864030 0.364030 0.000000 La\n0.135970 0.635970 0.000000 La\n0.635970 0.864030 0.000000 La\n0.500000 0.000000 0.256268 Cl\n0.500000 0.000000 0.743732 Cl\n0.207899 0.061638 0.270410 Cl\n0.207899 0.061638 0.729590 Cl\n0.688905 0.188905 0.000000 Cl\n0.938362 0.207899 0.270410 Cl\n0.938362 0.207899 0.729590 Cl\n0.438362 0.292101 0.270410 Cl\n0.438362 0.292101 0.729590 Cl\n0.188905 0.311095 0.000000 Cl\n0.707899 0.438362 0.270410 Cl\n0.707899 0.438362 0.729590 Cl\n0.000000 0.500000 0.743732 Cl\n0.000000 0.500000 0.256268 Cl\n0.292101 0.561638 0.270410 Cl\n0.292101 0.561638 0.729590 Cl\n0.811095 0.688905 0.000000 Cl\n0.561638 0.707899 0.270410 Cl\n0.561638 0.707899 0.729590 Cl\n0.061638 0.792101 0.270410 Cl\n0.061638 0.792101 0.729590 Cl\n0.311095 0.811095 0.000000 Cl\n0.792101 0.938362 0.270410 Cl\n0.792101 0.938362 0.729590 Cl\n",
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"formula_full": "Ba6 La4 Cl24",
"formula_reduced": "Ba3La2Cl12",
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"energy": -173.52036690999998,
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"spacegroup": 127
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{
"id": "mp-1246346",
"created_at": "2022-09-04T14:47:19.610785Z",
"structure_string": "Sr3 Zn6 N6\n1.0\n6.108125 0.076348 -0.006140\n8.794505 5.562548 0.000000\n0.007723 -0.012210 6.324399\nSr Zn N\n3 6 6\ndirect\n0.000000 0.324676 0.500000 Sr\n0.000000 0.675324 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.714922 0.980118 0.862082 Zn\n0.714922 0.304959 0.862082 Zn\n0.285078 0.019882 0.137918 Zn\n0.285078 0.695041 0.137918 Zn\n0.262703 0.868648 0.649271 Zn\n0.737297 0.131352 0.350729 Zn\n0.389520 0.972635 0.803052 N\n0.389520 0.637845 0.803052 N\n0.610480 0.027365 0.196948 N\n0.610480 0.362155 0.196948 N\n0.522727 0.238636 0.678278 N\n0.477273 0.761364 0.321722 N\n",
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{
"id": "mp-1044197",
"created_at": "2022-09-04T14:47:18.195668Z",
"structure_string": "V4 Zn4 Bi4 O20\n1.0\n5.381897 -0.007586 0.000000\n-2.295789 7.409654 0.000000\n0.000000 0.000000 11.791087\nV Zn Bi O\n4 4 4 20\ndirect\n0.786884 0.967880 0.647990 V\n0.213116 0.032120 0.352010 V\n0.713116 0.532120 0.147990 V\n0.286884 0.467880 0.852010 V\n0.625023 0.173160 0.919201 Zn\n0.374977 0.826840 0.080799 Zn\n0.874977 0.326840 0.419201 Zn\n0.125023 0.673160 0.580799 Zn\n0.119545 0.176772 0.095731 Bi\n0.880455 0.823228 0.904269 Bi\n0.619545 0.676772 0.404269 Bi\n0.380455 0.323228 0.595731 Bi\n0.570283 0.331881 0.074115 O\n0.032038 0.326325 0.933057 O\n0.484108 0.642191 0.174549 O\n0.755968 0.513520 0.525639 O\n0.805816 0.488462 0.284990 O\n0.305816 0.988462 0.215010 O\n0.532038 0.826325 0.566943 O\n0.467962 0.173675 0.433057 O\n0.244032 0.486480 0.474361 O\n0.929717 0.168119 0.574115 O\n0.194184 0.511538 0.715010 O\n0.429717 0.668119 0.925885 O\n0.070283 0.831881 0.425885 O\n0.694184 0.011538 0.784990 O\n0.744032 0.986480 0.025639 O\n0.255968 0.013520 0.974361 O\n0.515892 0.357809 0.825451 O\n0.967962 0.673675 0.066943 O\n0.015892 0.857809 0.674549 O\n0.984108 0.142191 0.325451 O\n",
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"formula_full": "V4 Zn4 Bi4 O20",
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{
"id": "mp-556425",
"created_at": "2022-09-04T14:47:17.651140Z",
"structure_string": "Sb16 F64\n1.0\n12.255957 0.000000 0.000000\n0.000000 9.607517 0.000000\n0.000000 3.436190 11.309347\nSb F\n16 64\ndirect\n0.578666 0.240145 0.558518 Sb\n0.078666 0.759855 0.941482 Sb\n0.659123 0.772380 0.045225 Sb\n0.908670 0.201298 0.707666 Sb\n0.921334 0.240145 0.058518 Sb\n0.847404 0.384795 0.351380 Sb\n0.840877 0.772380 0.545225 Sb\n0.340877 0.227620 0.954775 Sb\n0.591330 0.201298 0.207666 Sb\n0.347404 0.615205 0.148620 Sb\n0.421334 0.759855 0.441482 Sb\n0.408670 0.798702 0.792334 Sb\n0.159123 0.227620 0.454775 Sb\n0.652596 0.384795 0.851380 Sb\n0.152596 0.615205 0.648620 Sb\n0.091330 0.798702 0.292334 Sb\n0.415577 0.647931 0.326333 F\n0.684405 0.625596 0.968922 F\n0.793205 0.137778 0.131794 F\n0.888088 0.341217 0.541296 F\n0.458161 0.354490 0.488167 F\n0.080380 0.857733 0.062844 F\n0.118637 0.087154 0.377846 F\n0.815595 0.625596 0.468922 F\n0.580380 0.142267 0.437156 F\n0.021726 0.331399 0.728002 F\n0.679338 0.383132 0.459098 F\n0.478274 0.331399 0.228002 F\n0.320662 0.616868 0.540902 F\n0.658749 0.177152 0.898297 F\n0.381363 0.087154 0.877846 F\n0.056356 0.139686 0.582388 F\n0.492207 0.092783 0.661096 F\n0.775730 0.887378 0.963376 F\n0.507793 0.907217 0.338904 F\n0.275730 0.112622 0.536624 F\n0.841251 0.177152 0.398297 F\n0.584423 0.352069 0.673667 F\n0.943644 0.860314 0.417612 F\n0.300146 0.655882 0.755172 F\n0.007793 0.092783 0.161096 F\n0.179338 0.616868 0.040902 F\n0.158749 0.822848 0.601703 F\n0.967327 0.652058 0.628230 F\n0.224270 0.112622 0.036624 F\n0.724270 0.887378 0.463376 F\n0.706795 0.137778 0.631794 F\n0.618637 0.912846 0.122154 F\n0.745542 0.669352 0.177258 F\n0.419620 0.857733 0.562844 F\n0.521726 0.668601 0.771998 F\n0.293205 0.862222 0.368206 F\n0.919620 0.142267 0.937156 F\n0.111912 0.658783 0.458704 F\n0.881363 0.912846 0.622154 F\n0.978274 0.668601 0.271998 F\n0.315595 0.374404 0.031078 F\n0.341251 0.822848 0.101703 F\n0.541839 0.645510 0.511833 F\n0.041839 0.354490 0.988167 F\n0.184405 0.374404 0.531078 F\n0.820662 0.383132 0.959098 F\n0.556356 0.860314 0.917612 F\n0.254458 0.330648 0.822742 F\n0.245542 0.330648 0.322742 F\n0.699854 0.344118 0.244828 F\n0.611912 0.341217 0.041296 F\n0.992207 0.907217 0.838904 F\n0.467327 0.347942 0.871770 F\n0.958161 0.645510 0.011833 F\n0.532673 0.652058 0.128230 F\n0.754458 0.669352 0.677258 F\n0.443644 0.139686 0.082388 F\n0.800146 0.344118 0.744828 F\n0.032673 0.347942 0.371770 F\n0.915577 0.352069 0.173667 F\n0.388088 0.658783 0.958704 F\n0.084423 0.647931 0.826333 F\n0.206795 0.862222 0.868206 F\n0.199854 0.655882 0.255172 F\n",
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{
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"structure_string": "Sr2 H12 C8 O14\n1.0\n3.371614 6.628782 0.000000\n-3.371614 6.628782 0.000000\n0.000000 1.158167 8.490536\nSr H C O\n2 12 8 14\ndirect\n0.013754 0.986246 0.250000 Sr\n0.986246 0.013754 0.750000 Sr\n0.487376 0.884363 0.645927 H\n0.115637 0.512624 0.854073 H\n0.512624 0.115637 0.354073 H\n0.884363 0.487376 0.145927 H\n0.407410 0.854556 0.492643 H\n0.145444 0.592590 0.007357 H\n0.592590 0.145444 0.507357 H\n0.854556 0.407410 0.992643 H\n0.553011 0.534904 0.681003 H\n0.465096 0.446989 0.818997 H\n0.446989 0.465096 0.318997 H\n0.534904 0.553011 0.181003 H\n0.028463 0.617024 0.517887 C\n0.382976 0.971537 0.982113 C\n0.971537 0.382976 0.482113 C\n0.617024 0.028463 0.017887 C\n0.983479 0.550825 0.380529 C\n0.449175 0.016521 0.119471 C\n0.016521 0.449175 0.619471 C\n0.550825 0.983479 0.880529 C\n0.167556 0.596629 0.892284 O\n0.403371 0.832444 0.607716 O\n0.832444 0.403371 0.107716 O\n0.596629 0.167556 0.392284 O\n0.399434 0.600566 0.250000 O\n0.600566 0.399434 0.750000 O\n0.061363 0.762492 0.532733 O\n0.237508 0.938637 0.967267 O\n0.938637 0.237508 0.467267 O\n0.762492 0.061363 0.032733 O\n0.619685 0.962734 0.737001 O\n0.037266 0.380315 0.762999 O\n0.380315 0.037266 0.262999 O\n0.962734 0.619685 0.237001 O\n",
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{
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{
"id": "mp-1192573",
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"structure_string": "Tb4 W4 Br4 O16\n1.0\n7.007208 0.000000 0.000000\n-0.439519 7.336285 0.000000\n-3.413183 -3.036691 10.148602\nTb W Br O\n4 4 4 16\ndirect\n0.653786 0.118136 0.730768 Tb\n0.346214 0.881864 0.269232 Tb\n0.384365 0.655873 0.767887 Tb\n0.615635 0.344127 0.232113 Tb\n0.729970 0.813216 0.133068 W\n0.270030 0.186784 0.866932 W\n0.770035 0.590695 0.627109 W\n0.229965 0.409305 0.372891 W\n0.262598 0.996578 0.518682 Br\n0.737402 0.003422 0.481318 Br\n0.192883 0.718459 0.981308 Br\n0.807117 0.281541 0.018692 Br\n0.659641 0.729299 0.956582 O\n0.340359 0.270701 0.043418 O\n0.001934 0.870753 0.206923 O\n0.998066 0.129247 0.793077 O\n0.629122 0.642563 0.200503 O\n0.370878 0.357437 0.799497 O\n0.396773 0.982367 0.817583 O\n0.603227 0.017633 0.182417 O\n0.039818 0.649400 0.672437 O\n0.960182 0.350600 0.327563 O\n0.717562 0.409212 0.700632 O\n0.282438 0.590788 0.299368 O\n0.668258 0.502930 0.448519 O\n0.331742 0.497070 0.551481 O\n0.655411 0.792401 0.701535 O\n0.344589 0.207599 0.298465 O\n",
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