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{
"id": "mp-1226454",
"created_at": "2022-09-04T14:46:26.184279Z",
"structure_string": "Co2 Si2 H30 N12 O4 F12\n1.0\n6.632275 0.007914 -1.374029\n0.007001 8.173278 -0.014946\n-0.155515 -0.018533 10.471425\nCo Si H N O F\n2 2 30 12 4 12\ndirect\n0.260359 0.250397 0.283449 Co\n0.739641 0.749603 0.716551 Co\n0.165877 0.251809 0.808776 Si\n0.834123 0.748191 0.191224 Si\n0.352553 0.394708 0.080448 H\n0.646796 0.896052 0.918278 H\n0.647447 0.605292 0.919552 H\n0.353204 0.103948 0.081722 H\n0.219076 0.401105 0.499790 H\n0.777188 0.901667 0.499586 H\n0.780924 0.598895 0.500210 H\n0.222812 0.098333 0.500414 H\n0.192816 0.543891 0.383415 H\n0.804902 0.044554 0.616272 H\n0.807184 0.456109 0.616585 H\n0.195098 0.955446 0.383728 H\n0.004102 0.423824 0.389106 H\n0.993424 0.924961 0.608250 H\n0.995898 0.576176 0.610894 H\n0.006576 0.075039 0.391750 H\n0.490925 0.484752 0.212627 H\n0.508944 0.986600 0.786608 H\n0.509075 0.515247 0.787373 H\n0.491056 0.013400 0.213392 H\n0.247772 0.530842 0.160152 H\n0.752745 0.030719 0.839114 H\n0.752228 0.469158 0.839848 H\n0.247255 0.969281 0.160886 H\n0.000238 0.203243 0.069887 H\n0.999762 0.796757 0.930113 H\n0.936447 0.370848 0.141888 H\n0.063553 0.629152 0.858112 H\n0.883048 0.185132 0.191680 H\n0.116952 0.814868 0.808320 H\n0.350668 0.436876 0.172686 N\n0.648930 0.937663 0.826180 N\n0.649332 0.563124 0.827314 N\n0.351070 0.062337 0.173820 N\n0.988715 0.252427 0.158497 N\n0.011285 0.747573 0.841503 N\n0.158499 0.425346 0.402954 N\n0.839289 0.925916 0.596198 N\n0.841501 0.574654 0.597046 N\n0.160711 0.074084 0.403802 N\n0.527707 0.250484 0.401510 N\n0.472293 0.749516 0.598490 N\n0.680989 0.250209 0.354838 O\n0.319011 0.749791 0.645162 O\n0.536036 0.250497 0.521311 O\n0.463964 0.749503 0.478689 O\n0.927933 0.250816 0.709394 F\n0.072067 0.749184 0.290606 F\n0.243397 0.394918 0.709476 F\n0.761003 0.904453 0.282422 F\n0.756603 0.605082 0.290524 F\n0.238997 0.095547 0.717578 F\n0.089829 0.408441 0.899110 F\n0.916069 0.889685 0.091891 F\n0.910171 0.591559 0.100890 F\n0.083931 0.110315 0.908109 F\n0.398847 0.252311 0.912875 F\n0.601153 0.747689 0.087125 F\n",
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"formula_full": "Co2 Si2 H30 N12 O4 F12",
"formula_reduced": "CoSiH15N6(OF3)2",
"formula_anonymous": "ABC2D6E6F15",
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"band_gap": 2.7165,
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"updated_at": "2021-11-28T01:37:41.580000Z",
"spacegroup": 2
},
{
"id": "mp-760314",
"created_at": "2022-09-04T14:46:26.186798Z",
"structure_string": "V6 O5 F19\n1.0\n-5.357245 0.000000 0.000000\n0.196852 5.493763 0.000000\n-0.089373 -2.735108 -14.670596\nV O F\n6 5 19\ndirect\n0.032274 0.951136 0.995699 V\n0.540019 0.801954 0.670274 V\n0.949588 0.653851 0.338183 V\n0.515140 0.486314 0.001706 V\n0.033083 0.291738 0.663592 V\n0.442904 0.192528 0.327483 V\n0.769554 0.630375 0.686041 O\n0.719476 0.453573 0.351686 O\n0.197425 0.700442 0.974713 O\n0.218350 0.376674 0.309797 O\n0.208681 0.054311 0.648218 O\n0.793446 0.943912 0.359726 F\n0.714705 0.805317 0.024374 F\n0.288007 0.884254 0.312195 F\n0.904699 0.979305 0.889127 F\n0.563746 0.812328 0.552616 F\n0.944121 0.633722 0.218612 F\n0.405581 0.876783 0.780402 F\n0.093845 0.713182 0.447092 F\n0.400967 0.548787 0.114482 F\n0.792899 0.322168 0.026902 F\n0.283169 0.538787 0.638387 F\n0.572313 0.464320 0.883863 F\n0.909060 0.285237 0.553224 F\n0.592393 0.107369 0.220450 F\n0.070329 0.415842 0.781162 F\n0.440052 0.215451 0.447163 F\n0.077316 0.059057 0.113302 F\n0.724811 0.121838 0.694595 F\n0.302045 0.179441 0.974940 F\n",
"nsites": 30,
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"elements": [
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],
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"formula_full": "V6 O5 F19",
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"updated_at": "2021-11-28T01:37:34.623000Z",
"spacegroup": 1
},
{
"id": "mp-1214084",
"created_at": "2022-09-04T14:46:26.189668Z",
"structure_string": "Co8 Hg8 H12 S8 O40\n1.0\n6.417062 0.000000 0.000000\n0.000000 11.252039 0.000000\n0.000000 0.000000 13.372608\nCo Hg H S O\n8 8 12 8 40\ndirect\n0.505065 0.156880 0.133450 Co\n0.494935 0.843120 0.866550 Co\n0.494935 0.843120 0.633450 Co\n0.494935 0.656880 0.366550 Co\n0.505065 0.156880 0.366550 Co\n0.505065 0.343120 0.633450 Co\n0.505065 0.343120 0.866550 Co\n0.494935 0.656880 0.133450 Co\n0.712000 0.411654 0.250000 Hg\n0.288000 0.588346 0.750000 Hg\n0.288000 0.911654 0.250000 Hg\n0.712000 0.088346 0.750000 Hg\n0.013323 0.163855 0.250000 Hg\n0.986677 0.836145 0.750000 Hg\n0.986677 0.663855 0.250000 Hg\n0.013323 0.336145 0.750000 Hg\n0.264497 0.831905 0.015296 H\n0.735503 0.168095 0.984704 H\n0.735503 0.168095 0.515296 H\n0.735503 0.331905 0.484704 H\n0.264497 0.831905 0.484704 H\n0.264497 0.668095 0.515296 H\n0.264497 0.668095 0.984704 H\n0.735503 0.331905 0.015296 H\n0.735591 0.250000 0.000000 H\n0.264409 0.750000 0.000000 H\n0.264409 0.750000 0.500000 H\n0.735591 0.250000 0.500000 H\n0.251787 0.404724 0.079662 S\n0.748213 0.595276 0.920338 S\n0.748213 0.595276 0.579662 S\n0.748213 0.904724 0.420338 S\n0.251787 0.404724 0.420338 S\n0.251787 0.095276 0.579662 S\n0.251787 0.095276 0.920338 S\n0.748213 0.904724 0.079662 S\n0.283823 0.527373 0.122625 O\n0.716177 0.472627 0.877375 O\n0.716177 0.472627 0.622625 O\n0.716177 0.027373 0.377375 O\n0.283823 0.527373 0.377375 O\n0.283823 0.972627 0.622625 O\n0.283823 0.972627 0.877375 O\n0.716177 0.027373 0.122625 O\n0.419402 0.327074 0.126430 O\n0.580598 0.672926 0.873570 O\n0.580598 0.672926 0.626430 O\n0.580598 0.827074 0.373570 O\n0.419402 0.327074 0.373570 O\n0.419402 0.172926 0.626430 O\n0.419402 0.172926 0.873570 O\n0.580598 0.827074 0.126430 O\n0.319877 0.098793 0.250000 O\n0.680123 0.901207 0.750000 O\n0.680123 0.598793 0.250000 O\n0.319877 0.401207 0.750000 O\n0.280245 0.093336 0.030263 O\n0.719755 0.906664 0.969737 O\n0.719755 0.906664 0.530263 O\n0.719755 0.593336 0.469737 O\n0.280245 0.093336 0.469737 O\n0.280245 0.406664 0.530263 O\n0.280245 0.406664 0.969737 O\n0.719755 0.593336 0.030263 O\n0.710292 0.225071 0.250000 O\n0.289708 0.774929 0.750000 O\n0.289708 0.725071 0.250000 O\n0.710292 0.274929 0.750000 O\n0.045143 0.362282 0.109700 O\n0.954857 0.637718 0.890300 O\n0.954857 0.637718 0.609700 O\n0.954857 0.862282 0.390300 O\n0.045143 0.362282 0.390300 O\n0.045143 0.137718 0.609700 O\n0.045143 0.137718 0.890300 O\n0.954857 0.862282 0.109700 O\n",
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"formula_full": "Co8 Hg8 H12 S8 O40",
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{
"id": "mp-1201667",
"created_at": "2022-09-04T14:46:26.194433Z",
"structure_string": "Y5 P12 Ru19\n1.0\n6.275231 -10.869018 0.000000\n6.275231 10.869018 0.000000\n0.000000 0.000000 3.972344\nY P Ru\n5 12 19\ndirect\n0.000000 0.184538 0.500000 Y\n0.815462 0.815462 0.500000 Y\n0.184538 0.000000 0.500000 Y\n0.666667 0.333333 0.000000 Y\n0.333333 0.666667 0.000000 Y\n0.000000 0.816006 0.000000 P\n0.183994 0.183994 0.000000 P\n0.816006 0.000000 0.000000 P\n0.692507 0.170141 0.500000 P\n0.829859 0.522366 0.500000 P\n0.477634 0.307493 0.500000 P\n0.170141 0.692507 0.500000 P\n0.522366 0.829859 0.500000 P\n0.307493 0.477634 0.500000 P\n0.000000 0.372648 0.000000 P\n0.627352 0.627352 0.000000 P\n0.372648 0.000000 0.000000 P\n0.000000 0.554537 0.000000 Ru\n0.445463 0.445463 0.000000 Ru\n0.554537 0.000000 0.000000 Ru\n0.000000 0.717035 0.500000 Ru\n0.282965 0.282965 0.500000 Ru\n0.717035 0.000000 0.500000 Ru\n0.807375 0.184410 0.000000 Ru\n0.815590 0.622966 0.000000 Ru\n0.377034 0.192625 0.000000 Ru\n0.184410 0.807375 0.000000 Ru\n0.622966 0.815590 0.000000 Ru\n0.192625 0.377034 0.000000 Ru\n0.873946 0.365143 0.500000 Ru\n0.634857 0.508803 0.500000 Ru\n0.491197 0.126054 0.500000 Ru\n0.365143 0.873946 0.500000 Ru\n0.508803 0.634857 0.500000 Ru\n0.126054 0.491197 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
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{
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{
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