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{
"id": "mp-1037091",
"created_at": "2022-09-04T14:39:14.135045Z",
"structure_string": "Mg30 Zn1 C1 O32\n1.0\n8.515784 0.000000 0.000000\n0.000000 8.515784 0.000000\n0.000000 0.000000 8.515785\nMg Zn C O\n30 1 1 32\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251427 0.251427 Mg\n0.000000 0.251427 0.748573 Mg\n0.000000 0.748573 0.251427 Mg\n0.000000 0.748573 0.748573 Mg\n0.500000 0.249994 0.249994 Mg\n0.500000 0.249994 0.750006 Mg\n0.500000 0.750006 0.249994 Mg\n0.500000 0.750006 0.750006 Mg\n0.249831 0.000000 0.249900 Mg\n0.249831 0.000000 0.750100 Mg\n0.248403 0.500000 0.251513 Mg\n0.248403 0.500000 0.748487 Mg\n0.750169 0.000000 0.249900 Mg\n0.750169 0.000000 0.750100 Mg\n0.751597 0.500000 0.251513 Mg\n0.751597 0.500000 0.748487 Mg\n0.249831 0.249900 0.000000 Mg\n0.248403 0.251513 0.500000 Mg\n0.249831 0.750100 0.000000 Mg\n0.248403 0.748487 0.500000 Mg\n0.750169 0.249900 0.000000 Mg\n0.751597 0.251513 0.500000 Mg\n0.750169 0.750100 0.000000 Mg\n0.751597 0.748487 0.500000 Mg\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 C\n0.253087 0.000000 0.000000 O\n0.249612 0.000000 0.500000 O\n0.249612 0.500000 0.000000 O\n0.251735 0.500000 0.500000 O\n0.746913 0.000000 0.000000 O\n0.750388 0.000000 0.500000 O\n0.750388 0.500000 0.000000 O\n0.748265 0.500000 0.500000 O\n0.249662 0.250031 0.250031 O\n0.249662 0.250031 0.749969 O\n0.249662 0.749969 0.250031 O\n0.249662 0.749969 0.749969 O\n0.750338 0.250031 0.250031 O\n0.750338 0.250031 0.749969 O\n0.750338 0.749969 0.250031 O\n0.750338 0.749969 0.749969 O\n0.000000 0.000000 0.253452 O\n0.000000 0.000000 0.746548 O\n0.000000 0.500000 0.248337 O\n0.000000 0.500000 0.751663 O\n0.500000 0.000000 0.250022 O\n0.500000 0.000000 0.749978 O\n0.500000 0.500000 0.250458 O\n0.500000 0.500000 0.749542 O\n0.000000 0.253452 0.000000 O\n0.000000 0.248337 0.500000 O\n0.000000 0.746548 0.000000 O\n0.000000 0.751663 0.500000 O\n0.500000 0.250022 0.000000 O\n0.500000 0.250458 0.500000 O\n0.500000 0.749978 0.000000 O\n0.500000 0.749542 0.500000 O\n",
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"formula_full": "Mg30 Zn1 C1 O32",
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"formula_anonymous": "ABC30D32",
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"spacegroup": 123
},
{
"id": "mp-1044764",
"created_at": "2022-09-04T14:39:14.140565Z",
"structure_string": "Zn4 Sn8 P8 O32\n1.0\n5.160688 -0.000418 0.866731\n2.527674 9.258992 0.743717\n-0.111919 -0.419009 16.512015\nZn Sn P O\n4 8 8 32\ndirect\n0.381427 0.848474 0.839771 Zn\n0.072448 0.648969 0.660683 Zn\n0.927420 0.352455 0.339353 Zn\n0.617873 0.148593 0.160963 Zn\n0.188436 0.198113 0.989505 Sn\n0.377793 0.298995 0.510560 Sn\n0.812702 0.797577 0.010432 Sn\n0.500054 0.498647 0.002941 Sn\n0.624101 0.698633 0.489698 Sn\n0.656486 0.752497 0.251368 Sn\n0.341119 0.251027 0.750103 Sn\n0.999090 0.998035 0.501448 Sn\n0.088871 0.584980 0.861532 P\n0.692803 0.443466 0.623468 P\n0.909010 0.414372 0.138371 P\n0.239135 0.943861 0.124221 P\n0.462613 0.087979 0.361647 P\n0.541334 0.912844 0.638437 P\n0.307052 0.557326 0.375916 P\n0.758451 0.055235 0.876075 P\n0.731470 0.320966 0.110456 O\n0.644527 0.917613 0.896610 O\n0.840972 0.821186 0.608971 O\n0.738624 0.331895 0.553364 O\n0.167399 0.386016 0.069167 O\n0.605833 0.383308 0.707847 O\n0.622788 0.167660 0.945975 O\n0.935304 0.988161 0.121518 O\n0.262863 0.669897 0.445469 O\n0.460306 0.581137 0.603702 O\n0.754566 0.575096 0.131324 O\n0.582082 0.139661 0.279247 O\n0.350198 0.082872 0.105271 O\n0.953217 0.489777 0.620229 O\n0.265267 0.677471 0.890769 O\n0.239682 0.423419 0.867275 O\n0.003540 0.639207 0.779072 O\n0.376013 0.833594 0.053566 O\n0.539422 0.073861 0.631688 O\n0.429037 0.858295 0.720835 O\n0.043604 0.514237 0.378461 O\n0.377426 0.884453 0.570229 O\n0.062556 0.010077 0.878172 O\n0.303164 0.882574 0.208260 O\n0.536687 0.418732 0.396148 O\n0.166062 0.182566 0.390090 O\n0.998893 0.362716 0.220491 O\n0.627835 0.114936 0.429936 O\n0.827887 0.613161 0.929665 O\n0.692738 0.115146 0.791929 O\n0.398574 0.615832 0.291485 O\n0.461834 0.927094 0.368057 O\n",
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"formula_full": "Zn4 Sn8 P8 O32",
"formula_reduced": "ZnSn2(PO4)2",
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"spacegroup": 15
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{
"id": "mp-6557",
"created_at": "2022-09-04T14:39:14.144553Z",
"structure_string": "Cs8 P4 O12 F4\n1.0\n6.472286 0.000000 0.000000\n0.000000 8.505480 0.000000\n0.000000 0.000000 11.206809\nCs P O F\n8 4 12 4\ndirect\n0.250000 0.000731 0.285557 Cs\n0.750000 0.999269 0.714443 Cs\n0.250000 0.500731 0.214443 Cs\n0.750000 0.499269 0.785557 Cs\n0.250000 0.175318 0.917791 Cs\n0.750000 0.824682 0.082209 Cs\n0.250000 0.675318 0.582209 Cs\n0.750000 0.324682 0.417791 Cs\n0.250000 0.247544 0.583495 P\n0.750000 0.752456 0.416505 P\n0.250000 0.747544 0.916505 P\n0.750000 0.252456 0.083495 P\n0.750000 0.700683 0.546930 O\n0.250000 0.299317 0.453070 O\n0.250000 0.799317 0.046930 O\n0.750000 0.200683 0.953070 O\n0.550816 0.718636 0.348662 O\n0.050816 0.281364 0.651338 O\n0.949184 0.218636 0.151338 O\n0.449184 0.781364 0.848662 O\n0.449184 0.281364 0.651338 O\n0.949184 0.718636 0.348662 O\n0.050816 0.781364 0.848662 O\n0.550816 0.218636 0.151338 O\n0.750000 0.449988 0.073878 F\n0.250000 0.550012 0.926122 F\n0.250000 0.050012 0.573878 F\n0.750000 0.949988 0.426122 F\n",
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"formula_full": "Cs8 P4 O12 F4",
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},
{
"id": "mp-1182211",
"created_at": "2022-09-04T14:39:14.161915Z",
"structure_string": "Ba2 Yb2 Co8 O14\n1.0\n6.335138 0.000000 0.000000\n-3.075524 5.570007 0.000000\n-0.057167 -0.033854 10.268417\nBa Yb Co O\n2 2 8 14\ndirect\n0.665154 0.356473 0.500046 Ba\n0.353242 0.672792 0.999186 Ba\n0.665766 0.334971 0.868851 Yb\n0.330482 0.665653 0.367412 Yb\n0.184988 0.336376 0.680971 Co\n0.337207 0.182861 0.183193 Co\n0.840943 0.662892 0.183214 Co\n0.009220 0.002702 0.942595 Co\n0.162683 0.810293 0.685919 Co\n0.665336 0.839751 0.681784 Co\n0.812694 0.160444 0.183424 Co\n0.992341 0.008581 0.443628 Co\n0.103516 0.789501 0.500067 O\n0.471126 0.982023 0.748669 O\n0.317242 0.225118 0.992395 O\n0.490034 0.983640 0.222721 O\n0.207207 0.317382 0.489752 O\n0.520147 0.508171 0.725949 O\n0.008381 0.998903 0.750588 O\n0.000856 0.492201 0.736278 O\n0.004468 0.475450 0.227731 O\n0.795879 0.117586 0.997588 O\n0.525137 0.499460 0.254574 O\n0.676463 0.886603 0.491969 O\n0.996331 0.003549 0.251153 O\n0.863158 0.686627 0.991749 O\n",
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"formula_full": "Ba2 Yb2 Co8 O14",
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{
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"structure_string": "K2 In1 Hg1 Cl6\n1.0\n0.000000 5.388997 5.388997\n5.388997 0.000000 5.388997\n5.388997 5.388997 0.000000\nK In Hg Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Hg\n0.760945 0.239055 0.239055 Cl\n0.239055 0.239055 0.760945 Cl\n0.239055 0.760945 0.760945 Cl\n0.239055 0.760945 0.239055 Cl\n0.760945 0.239055 0.760945 Cl\n0.760945 0.760945 0.239055 Cl\n",
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{
"id": "mp-780739",
"created_at": "2022-09-04T14:39:14.165466Z",
"structure_string": "Ca8 Fe4 P8 H32 O48\n1.0\n0.792481 5.755378 5.739291\n-3.763411 -7.291442 5.763515\n10.686229 -6.483723 -0.044290\nCa Fe P H O\n8 4 8 32 48\ndirect\n0.543670 0.163589 0.169914 Ca\n0.043615 0.663552 0.169944 Ca\n0.793636 0.913561 0.669893 Ca\n0.293653 0.413525 0.669828 Ca\n0.706318 0.586447 0.330112 Ca\n0.206309 0.086420 0.330085 Ca\n0.956387 0.336429 0.830107 Ca\n0.456387 0.836494 0.830158 Ca\n0.499936 0.500095 0.999715 Fe\n0.250085 0.749923 0.500154 Fe\n0.999965 0.999891 0.999790 Fe\n0.750105 0.249998 0.500184 Fe\n0.852966 0.919492 0.216290 P\n0.353049 0.419553 0.216248 P\n0.103028 0.669502 0.716331 P\n0.603034 0.169469 0.716309 P\n0.396873 0.830470 0.283760 P\n0.896984 0.330527 0.283709 P\n0.647063 0.580478 0.783657 P\n0.146986 0.080531 0.783706 P\n0.691493 0.987076 0.026694 H\n0.191481 0.487034 0.026719 H\n0.941532 0.737045 0.526662 H\n0.441490 0.237073 0.526673 H\n0.558467 0.762982 0.473299 H\n0.058505 0.262908 0.473319 H\n0.808516 0.512950 0.973301 H\n0.308563 0.012940 0.973341 H\n0.306614 0.928514 0.089211 H\n0.806465 0.428514 0.089170 H\n0.556645 0.678527 0.589176 H\n0.056521 0.178512 0.589201 H\n0.943557 0.821444 0.410797 H\n0.443429 0.321489 0.410801 H\n0.193360 0.571511 0.910839 H\n0.693485 0.071471 0.910816 H\n0.437645 0.742762 0.072230 H\n0.937679 0.242749 0.072197 H\n0.687693 0.492777 0.572207 H\n0.187627 0.992746 0.572200 H\n0.812304 0.007234 0.427784 H\n0.312349 0.507206 0.427787 H\n0.062309 0.757197 0.927800 H\n0.562344 0.257288 0.927787 H\n0.631312 0.742423 0.082519 H\n0.131363 0.242444 0.082472 H\n0.881369 0.492454 0.582466 H\n0.381295 0.992450 0.582454 H\n0.618625 0.007563 0.417513 H\n0.118698 0.507567 0.417554 H\n0.868628 0.757518 0.917521 H\n0.368676 0.257617 0.917505 H\n0.290388 0.019503 0.049895 O\n0.790251 0.519504 0.049832 O\n0.540415 0.769532 0.549920 O\n0.040316 0.269499 0.549893 O\n0.959748 0.730452 0.450121 O\n0.459658 0.230500 0.450115 O\n0.209598 0.480519 0.950112 O\n0.709688 0.980484 0.950120 O\n0.515068 0.722989 0.026855 O\n0.015119 0.222923 0.026849 O\n0.765125 0.472944 0.526857 O\n0.265056 0.972912 0.526860 O\n0.734870 0.027086 0.473136 O\n0.234960 0.527004 0.473187 O\n0.984870 0.777039 0.973131 O\n0.484912 0.277124 0.973120 O\n0.694262 0.987939 0.155005 O\n0.194185 0.487854 0.155049 O\n0.944329 0.737920 0.655025 O\n0.444337 0.237897 0.655055 O\n0.555660 0.762107 0.344975 O\n0.055699 0.262095 0.344986 O\n0.805818 0.512118 0.844954 O\n0.305688 0.012107 0.844945 O\n0.007945 0.969717 0.165942 O\n0.507915 0.469943 0.165823 O\n0.258141 0.719768 0.666097 O\n0.757974 0.219735 0.665948 O\n0.241964 0.780178 0.334195 O\n0.741992 0.280276 0.334053 O\n0.491999 0.530122 0.833914 O\n0.992052 0.030267 0.834065 O\n0.326773 0.792984 0.158058 O\n0.826797 0.293016 0.158000 O\n0.576895 0.542961 0.657971 O\n0.076793 0.043006 0.658047 O\n0.923160 0.957001 0.341996 O\n0.423123 0.457018 0.341961 O\n0.173196 0.707037 0.842022 O\n0.673199 0.206985 0.841979 O\n0.439196 0.986788 0.299174 O\n0.939255 0.486874 0.299169 O\n0.689228 0.736804 0.799145 O\n0.189233 0.236843 0.799162 O\n0.810689 0.763137 0.200844 O\n0.310813 0.263226 0.200836 O\n0.060771 0.513178 0.700847 O\n0.560784 0.013155 0.700847 O\n",
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"formula_full": "Ca8 Fe4 P8 H32 O48",
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{
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"spacegroup": 62
},
{
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"elements": [
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"chemical_system": "Ca-F-V",
"density": 2.8916572064909762,
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"volume": 213.63485855940425,
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]
}