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{
"id": "mp-779878",
"created_at": "2022-09-04T14:43:15.252203Z",
"structure_string": "Na8 Bi4 P2 C8 O32\n1.0\n0.000000 7.312674 7.741816\n7.147927 0.000000 7.741816\n7.147927 7.312674 0.000000\nNa Bi P C O\n8 4 2 8 32\ndirect\n0.951608 0.548392 0.951608 Na\n0.952718 0.547282 0.547282 Na\n0.702718 0.297282 0.297282 Na\n0.701608 0.298392 0.701608 Na\n0.548392 0.951608 0.548392 Na\n0.547282 0.952718 0.952718 Na\n0.297282 0.702718 0.702718 Na\n0.298392 0.701608 0.298392 Na\n0.125000 0.625000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.125000 0.125000 0.625000 Bi\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.892866 0.286618 0.913282 C\n0.963382 0.357134 0.342765 C\n0.913282 0.907235 0.892866 C\n0.907235 0.913282 0.286618 C\n0.342765 0.336718 0.963382 C\n0.336718 0.342765 0.357134 C\n0.286618 0.892866 0.907235 C\n0.357134 0.963382 0.336718 C\n0.005517 0.294557 0.923054 O\n0.554589 0.556781 0.318239 O\n0.772733 0.274051 0.035476 O\n0.975949 0.477267 0.332260 O\n0.035476 0.917740 0.772733 O\n0.958083 0.348073 0.222269 O\n0.318239 0.570391 0.554589 O\n0.556781 0.554589 0.570391 O\n0.471575 0.222269 0.348073 O\n0.917740 0.035476 0.274051 O\n0.955443 0.244483 0.473128 O\n0.570391 0.318239 0.556781 O\n0.923054 0.776872 0.005517 O\n0.776872 0.923054 0.294557 O\n0.901927 0.291917 0.778425 O\n0.222269 0.471575 0.958083 O\n0.027731 0.778425 0.291917 O\n0.348073 0.958083 0.471575 O\n0.473128 0.326946 0.955443 O\n0.326946 0.473128 0.244483 O\n0.679609 0.931761 0.693219 O\n0.294557 0.005517 0.776872 O\n0.332260 0.214524 0.975949 O\n0.778425 0.027731 0.901927 O\n0.693219 0.695411 0.679609 O\n0.931761 0.679609 0.695411 O\n0.291917 0.901927 0.027731 O\n0.214524 0.332260 0.477267 O\n0.274051 0.772733 0.917740 O\n0.477267 0.975949 0.214524 O\n0.695411 0.693219 0.931761 O\n0.244483 0.955443 0.326946 O\n",
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"formula_full": "Na8 Bi4 P2 C8 O32",
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},
{
"id": "mp-557580",
"created_at": "2022-09-04T14:43:15.254840Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n0.000000 9.449443 11.956859\n3.273833 0.000000 11.956859\n3.273833 9.449443 0.000000\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.015169 0.984831 0.984831 Cd\n0.181994 0.435631 0.522378 Hg\n0.564369 0.818006 0.140004 Hg\n0.477622 0.140004 0.818006 Hg\n0.859996 0.522378 0.435631 Hg\n0.674584 0.474405 0.072334 C\n0.525595 0.325416 0.221323 C\n0.778677 0.072334 0.474405 C\n0.241502 0.533853 0.758498 C\n0.466147 0.758498 0.533853 C\n0.927666 0.221323 0.325416 C\n0.461516 0.725423 0.166020 S\n0.274577 0.538484 0.352959 S\n0.833980 0.352959 0.538484 S\n0.304362 0.350545 0.695638 S\n0.649455 0.695638 0.350545 S\n0.647041 0.166020 0.725423 S\n0.392167 0.012680 0.915021 Br\n0.084979 0.319868 0.607833 Br\n0.987320 0.607833 0.319868 Br\n0.680132 0.915021 0.012680 Br\n0.197728 0.663802 0.802272 N\n0.822605 0.295271 0.005865 N\n0.994135 0.123742 0.177395 N\n0.876258 0.005865 0.295271 N\n0.336198 0.802272 0.663802 N\n0.704729 0.177395 0.123742 N\n",
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"S",
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"density": 3.552938074303383,
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"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
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"spacegroup": 42
},
{
"id": "mp-27897",
"created_at": "2022-09-04T14:43:15.264524Z",
"structure_string": "Ba4 N8 O16\n1.0\n6.898551 0.000000 0.000000\n0.000000 7.830487 0.000000\n0.000000 0.000000 8.466593\nBa N O\n4 8 16\ndirect\n0.392556 0.540324 0.039092 Ba\n0.892556 0.959676 0.960908 Ba\n0.607444 0.040324 0.460908 Ba\n0.107444 0.459676 0.539092 Ba\n0.493117 0.722513 0.726091 N\n0.993117 0.777487 0.273909 N\n0.506883 0.222513 0.773909 N\n0.006883 0.277487 0.226091 N\n0.894720 0.533797 0.865817 N\n0.394720 0.966203 0.134183 N\n0.105280 0.033797 0.634183 N\n0.605280 0.466203 0.365817 N\n0.371502 0.333956 0.767583 O\n0.871502 0.166044 0.232417 O\n0.628498 0.833956 0.732417 O\n0.128498 0.666044 0.267583 O\n0.050640 0.621265 0.840800 O\n0.550640 0.878735 0.159200 O\n0.949360 0.121265 0.659200 O\n0.449360 0.378735 0.340800 O\n0.709305 0.408550 0.475541 O\n0.209305 0.091450 0.524459 O\n0.290695 0.908550 0.024459 O\n0.790695 0.591450 0.975541 O\n0.407173 0.714324 0.594507 O\n0.907173 0.785676 0.405493 O\n0.592827 0.214324 0.905493 O\n0.092827 0.285676 0.094507 O\n",
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"formula_full": "Ba4 N8 O16",
"formula_reduced": "Ba(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -194.88997394,
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"updated_at": "2021-11-28T01:36:09.709000Z",
"spacegroup": 19
},
{
"id": "mp-1074955",
"created_at": "2022-09-04T14:43:15.280718Z",
"structure_string": "Mg6 Si8\n1.0\n5.135936 0.000000 0.000000\n-2.036696 6.740380 0.000000\n-0.301702 -2.977605 7.466270\nMg Si\n6 8\ndirect\n0.703883 0.867208 0.017233 Mg\n0.296117 0.132792 0.982767 Mg\n0.303936 0.111397 0.595095 Mg\n0.804289 0.601153 0.619312 Mg\n0.195711 0.398847 0.380688 Mg\n0.696064 0.888603 0.404905 Mg\n0.745482 0.430009 0.880379 Si\n0.240746 0.481279 0.805247 Si\n0.192993 0.919276 0.234320 Si\n0.628678 0.233743 0.314771 Si\n0.807007 0.080724 0.765680 Si\n0.759254 0.518721 0.194753 Si\n0.254518 0.569991 0.119621 Si\n0.371322 0.766257 0.685229 Si\n",
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"elements": [
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"density": 2.3803786393068127,
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"volume": 258.4685316708267,
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"formula_full": "Mg6 Si8",
"formula_reduced": "Mg3Si4",
"formula_anonymous": "A3B4",
"energy": -51.15162386,
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{
"id": "mp-26719",
"created_at": "2022-09-04T14:43:15.304726Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n13.734610 0.000000 0.000000\n0.000000 5.269031 0.000000\n0.000000 0.917719 7.205077\nLi V P O\n2 2 8 24\ndirect\n0.008162 0.381193 0.113809 Li\n0.508162 0.618807 0.886191 Li\n0.736431 0.514243 0.492969 V\n0.236431 0.485757 0.507031 V\n0.375930 0.003651 0.454242 P\n0.671537 0.861172 0.101576 P\n0.598344 0.030967 0.448822 P\n0.820032 0.220706 0.884709 P\n0.098344 0.969033 0.551178 P\n0.875930 0.996349 0.545758 P\n0.320032 0.779294 0.115291 P\n0.171537 0.138828 0.898424 P\n0.106001 0.968679 0.772260 O\n0.988833 0.064401 0.504842 O\n0.488833 0.935599 0.495158 O\n0.760845 0.049012 0.043366 O\n0.214732 0.364756 0.775567 O\n0.250047 0.611865 0.237518 O\n0.899675 0.344996 0.976790 O\n0.365235 0.994756 0.234907 O\n0.714732 0.635244 0.224433 O\n0.360416 0.275795 0.493625 O\n0.661383 0.829276 0.551413 O\n0.865235 0.005244 0.765093 O\n0.319944 0.793186 0.565450 O\n0.611805 0.814871 0.940089 O\n0.860416 0.724205 0.506375 O\n0.161383 0.170724 0.448587 O\n0.260845 0.950988 0.956634 O\n0.109798 0.696380 0.510394 O\n0.609798 0.303620 0.489606 O\n0.399675 0.655004 0.023210 O\n0.606001 0.031321 0.227740 O\n0.750047 0.388135 0.762482 O\n0.111805 0.185129 0.059911 O\n0.819944 0.206814 0.434550 O\n",
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"formula_full": "Li2 V2 P8 O24",
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{
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"structure_string": "Na4 Nb4 O12\n1.0\n5.621033 0.000000 0.000000\n0.000000 5.698080 0.000000\n0.000000 0.000000 7.843404\nNa Nb O\n4 4 12\ndirect\n0.759305 0.250653 0.500000 Na\n0.240695 0.750653 0.500000 Na\n0.765447 0.271365 0.000000 Na\n0.234553 0.771365 0.000000 Na\n0.743061 0.768693 0.250530 Nb\n0.256939 0.268693 0.749470 Nb\n0.256939 0.268693 0.250530 Nb\n0.743061 0.768693 0.749470 Nb\n0.959238 0.517327 0.717275 O\n0.040762 0.017327 0.282725 O\n0.040762 0.017327 0.717275 O\n0.959238 0.517327 0.282725 O\n0.538935 0.091941 0.780445 O\n0.461065 0.591941 0.219555 O\n0.461065 0.591941 0.780445 O\n0.538935 0.091941 0.219555 O\n0.188141 0.304088 0.000000 O\n0.811859 0.804088 0.000000 O\n0.312590 0.323971 0.500000 O\n0.687410 0.823971 0.500000 O\n",
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{
"id": "mp-776117",
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"structure_string": "Li1 Mn1 F4\n1.0\n3.201999 3.392756 0.000000\n-3.201999 3.392756 0.000000\n0.000000 0.212872 3.184070\nLi Mn F\n1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Mn\n0.708730 0.291270 0.500000 F\n0.291270 0.708730 0.500000 F\n0.193576 0.193576 0.036235 F\n0.806424 0.806424 0.963765 F\n",
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{
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{
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"structure_string": "V4 O4 F12\n1.0\n5.756675 0.000000 0.000000\n2.399436 7.246898 0.000000\n2.525781 1.061594 7.172436\nV O F\n4 4 12\ndirect\n0.237034 0.234581 0.214606 V\n0.814049 0.728299 0.711169 V\n0.580234 0.460810 0.479864 V\n0.054968 0.967827 0.985265 V\n0.080479 0.174019 0.102079 O\n0.354239 0.864243 0.941491 O\n0.885004 0.353948 0.423938 O\n0.091622 0.649425 0.575859 O\n0.912074 0.879142 0.218035 F\n0.206166 0.475864 0.140003 F\n0.715243 0.969620 0.630318 F\n0.606194 0.673348 0.596238 F\n0.538760 0.647845 0.298704 F\n0.451832 0.383583 0.718695 F\n0.555452 0.158201 0.077844 F\n0.933158 0.814131 0.890525 F\n0.451359 0.319313 0.398965 F\n0.759987 0.545430 0.897029 F\n0.256742 0.054224 0.404020 F\n0.015404 0.146146 0.795354 F\n",
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{
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{
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{
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]
}