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{
"id": "mp-771194",
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"structure_string": "Nb8 Ge8 O28\n1.0\n5.763064 0.000000 0.000000\n0.000000 8.012662 0.000000\n0.000000 1.392119 13.630016\nNb Ge O\n8 8 28\ndirect\n0.270055 0.925512 0.322449 Nb\n0.788105 0.967215 0.117378 Nb\n0.761889 0.586312 0.685814 Nb\n0.290644 0.523891 0.889542 Nb\n0.790644 0.476109 0.110458 Nb\n0.261889 0.413688 0.314186 Nb\n0.288105 0.032785 0.882622 Nb\n0.770055 0.074488 0.677551 Nb\n0.237163 0.855832 0.563223 Ge\n0.874052 0.813538 0.898181 Ge\n0.339816 0.694209 0.140629 Ge\n0.739418 0.577026 0.428327 Ge\n0.239418 0.422974 0.571673 Ge\n0.839816 0.305791 0.859371 Ge\n0.374052 0.186462 0.101819 Ge\n0.737163 0.144168 0.436777 Ge\n0.530338 0.981518 0.395728 O\n0.466493 0.984695 0.184823 O\n0.711124 0.811471 0.695003 O\n0.227053 0.771799 0.891290 O\n0.090196 0.863187 0.435208 O\n0.988602 0.962383 0.006991 O\n0.984948 0.941948 0.222710 O\n0.051461 0.619078 0.607671 O\n0.948717 0.538867 0.813260 O\n0.686532 0.726473 0.110856 O\n0.333207 0.696210 0.290267 O\n0.585610 0.543120 0.562603 O\n0.516836 0.493560 0.984871 O\n0.470232 0.521080 0.774693 O\n0.970232 0.478920 0.225307 O\n0.016836 0.506440 0.015129 O\n0.085610 0.456880 0.437397 O\n0.833207 0.303790 0.709733 O\n0.186532 0.273527 0.889144 O\n0.448717 0.461133 0.186740 O\n0.551461 0.380922 0.392329 O\n0.484948 0.058052 0.777290 O\n0.488602 0.037617 0.993009 O\n0.590196 0.136813 0.564792 O\n0.727053 0.228201 0.108710 O\n0.211124 0.188529 0.304997 O\n0.966493 0.015305 0.815177 O\n0.030338 0.018482 0.604272 O\n",
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{
"id": "mp-738609",
"created_at": "2022-09-04T14:47:16.689642Z",
"structure_string": "Li2 H40 C16 Br2 O8\n1.0\n4.063036 6.704718 0.000000\n-4.063036 6.704718 0.000000\n0.000000 1.385166 12.305244\nLi H C Br O\n2 40 16 2 8\ndirect\n0.061352 0.938648 0.750000 Li\n0.938648 0.061352 0.250000 Li\n0.152437 0.702417 0.475099 H\n0.297583 0.847563 0.024901 H\n0.847563 0.297583 0.524901 H\n0.702417 0.152437 0.975099 H\n0.247762 0.550040 0.594844 H\n0.449960 0.752238 0.905156 H\n0.752238 0.449960 0.405156 H\n0.550040 0.247762 0.094844 H\n0.437759 0.884705 0.597364 H\n0.115295 0.562241 0.902636 H\n0.562241 0.115295 0.402636 H\n0.884705 0.437759 0.097364 H\n0.495888 0.634203 0.608063 H\n0.365797 0.504112 0.891937 H\n0.504112 0.365797 0.391937 H\n0.634203 0.495888 0.108063 H\n0.426203 0.771213 0.480078 H\n0.228787 0.573797 0.019922 H\n0.573797 0.228787 0.519922 H\n0.771213 0.426203 0.980078 H\n0.901181 0.642064 0.589464 H\n0.357936 0.098819 0.910536 H\n0.098819 0.357936 0.410536 H\n0.642064 0.901181 0.089464 H\n0.841169 0.893494 0.577728 H\n0.106506 0.158831 0.922272 H\n0.158831 0.106506 0.422272 H\n0.893494 0.841169 0.077728 H\n0.772338 0.780426 0.866793 H\n0.219574 0.227662 0.633207 H\n0.227662 0.219574 0.133207 H\n0.780426 0.772338 0.366793 H\n0.645051 0.917430 0.750963 H\n0.082570 0.354949 0.749037 H\n0.354949 0.082570 0.249037 H\n0.917430 0.645051 0.250963 H\n0.732815 0.658317 0.763271 H\n0.341683 0.267185 0.736729 H\n0.267185 0.341683 0.236729 H\n0.658317 0.732815 0.263271 H\n0.146573 0.697146 0.564943 C\n0.302854 0.853427 0.935057 C\n0.853427 0.302854 0.435057 C\n0.697146 0.146573 0.064943 C\n0.403072 0.776363 0.569148 C\n0.223637 0.596928 0.930852 C\n0.596928 0.223637 0.430852 C\n0.776363 0.403072 0.069148 C\n0.944457 0.749890 0.610884 C\n0.250110 0.055543 0.889116 C\n0.055543 0.250110 0.389116 C\n0.749890 0.944457 0.110884 C\n0.761646 0.778401 0.779062 C\n0.221599 0.238354 0.720938 C\n0.238354 0.221599 0.220938 C\n0.778401 0.761646 0.279062 C\n0.739225 0.260775 0.750000 Br\n0.260775 0.739225 0.250000 Br\n0.203741 0.831995 0.600392 O\n0.168005 0.796259 0.899608 O\n0.796259 0.168005 0.399608 O\n0.831995 0.203741 0.100392 O\n0.943265 0.751129 0.726841 O\n0.248871 0.056735 0.773159 O\n0.056735 0.248871 0.273159 O\n0.751129 0.943265 0.226841 O\n",
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],
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"volume": 670.426869817874,
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"formula_full": "Li2 H40 C16 Br2 O8",
"formula_reduced": "LiH20C8BrO4",
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"spacegroup": 15
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{
"id": "mp-1199320",
"created_at": "2022-09-04T14:48:09.420965Z",
"structure_string": "Na8 Cr4 P8 O30\n1.0\n9.877316 0.000000 0.000000\n0.000000 7.865719 0.000000\n0.000000 6.116156 8.568521\nNa Cr P O\n8 4 8 30\ndirect\n0.341405 0.855846 0.680291 Na\n0.158595 0.855846 0.180291 Na\n0.658595 0.144154 0.319709 Na\n0.841405 0.144154 0.819709 Na\n0.535491 0.845943 0.213489 Na\n0.964509 0.845943 0.713489 Na\n0.464509 0.154057 0.786511 Na\n0.035491 0.154057 0.286511 Na\n0.243950 0.369681 0.947471 Cr\n0.256050 0.369681 0.447471 Cr\n0.756050 0.630319 0.052529 Cr\n0.743950 0.630319 0.552529 Cr\n0.353576 0.128765 0.300038 P\n0.146424 0.128765 0.800038 P\n0.646424 0.871235 0.699962 P\n0.853576 0.871235 0.199962 P\n0.376128 0.581023 0.102611 P\n0.123872 0.581023 0.602611 P\n0.623872 0.418977 0.897389 P\n0.876128 0.418977 0.397389 P\n0.254217 0.144346 0.179772 O\n0.245783 0.144346 0.679772 O\n0.745783 0.855654 0.820228 O\n0.754217 0.855654 0.320228 O\n0.441404 0.345547 0.209634 O\n0.058596 0.345547 0.709634 O\n0.558596 0.654453 0.790366 O\n0.941404 0.654453 0.290366 O\n0.229664 0.127161 0.925162 O\n0.270336 0.127161 0.425162 O\n0.770336 0.872839 0.074838 O\n0.729664 0.872839 0.574838 O\n0.457460 0.958894 0.362008 O\n0.042540 0.958894 0.862008 O\n0.542540 0.041106 0.637992 O\n0.957460 0.041106 0.137992 O\n0.228123 0.581582 0.712403 O\n0.271877 0.581582 0.212403 O\n0.771877 0.418418 0.287597 O\n0.728123 0.418418 0.787597 O\n0.306543 0.601169 0.963525 O\n0.193457 0.601169 0.463525 O\n0.693457 0.398831 0.036475 O\n0.806543 0.398831 0.536475 O\n0.492525 0.731338 0.056033 O\n0.007475 0.731338 0.556033 O\n0.507475 0.268662 0.943967 O\n0.992525 0.268662 0.443967 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Na8 Cr4 P8 O30",
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},
{
"id": "mp-1245462",
"created_at": "2022-09-04T14:40:00.668821Z",
"structure_string": "Zn3 C24 N18\n1.0\n12.840391 0.000609 -0.000304\n-6.419667 11.119147 0.000571\n-0.000131 0.000208 5.507959\nZn C N\n3 24 18\ndirect\n0.000000 0.999986 0.941333 Zn\n0.333325 0.666669 0.866530 Zn\n0.666676 0.333345 0.866531 Zn\n0.000002 0.646359 0.244436 C\n0.646341 0.999979 0.244472 C\n0.353661 0.353638 0.244469 C\n0.000002 0.735003 0.395193 C\n0.734996 0.999968 0.395187 C\n0.265005 0.264971 0.395188 C\n0.106361 0.654952 0.157543 C\n0.548565 0.893621 0.157582 C\n0.345056 0.451417 0.157567 C\n0.893642 0.548594 0.157539 C\n0.654945 0.106362 0.157568 C\n0.451434 0.345055 0.157582 C\n0.676458 0.676502 0.728154 C\n0.999999 0.323527 0.728161 C\n0.323540 0.000043 0.728161 C\n0.772016 0.772019 0.845785 C\n0.000000 0.227963 0.845808 C\n0.227980 0.000003 0.845791 C\n0.571050 0.680343 0.680358 C\n0.109270 0.428959 0.680333 C\n0.319681 0.890740 0.680352 C\n0.428946 0.109289 0.680364 C\n0.680317 0.571054 0.680348 C\n0.890730 0.319687 0.680334 C\n0.000002 0.809648 0.518374 N\n0.809642 0.999957 0.518309 N\n0.190356 0.190312 0.518311 N\n0.191217 0.656033 0.076972 N\n0.464785 0.808769 0.077018 N\n0.343964 0.535197 0.076998 N\n0.808782 0.464814 0.076964 N\n0.656036 0.191232 0.076998 N\n0.535213 0.343983 0.077022 N\n0.850595 0.850577 0.954768 N\n0.000000 0.149399 0.954763 N\n0.149406 0.999981 0.954768 N\n0.482177 0.682604 0.646453 N\n0.200417 0.517837 0.646421 N\n0.317416 0.799590 0.646440 N\n0.517825 0.200429 0.646450 N\n0.682585 0.482174 0.646440 N\n0.799581 0.317418 0.646423 N\n",
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"formula_full": "Zn3 C24 N18",
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},
{
"id": "mp-605108",
"created_at": "2022-09-04T14:44:17.962990Z",
"structure_string": "Al4 P6 H22 O26\n1.0\n10.049414 0.000000 0.000000\n0.000000 7.721970 0.000000\n0.000000 3.034393 7.604899\nAl P H O\n4 6 22 26\ndirect\n0.146487 0.563885 0.975158 Al\n0.423232 0.087251 0.631688 Al\n0.646487 0.436115 0.024842 Al\n0.923232 0.912749 0.368312 Al\n0.419595 0.745896 0.009042 P\n0.919595 0.254104 0.990958 P\n0.624965 0.044214 0.348964 P\n0.868820 0.718745 0.082122 P\n0.124965 0.955786 0.651036 P\n0.368820 0.281255 0.917878 P\n0.599997 0.960072 0.226996 H\n0.182072 0.793341 0.378049 H\n0.828877 0.850184 0.918068 H\n0.099997 0.039928 0.773004 H\n0.328877 0.149816 0.081932 H\n0.598515 0.214293 0.786818 H\n0.588085 0.733752 0.761281 H\n0.949003 0.134378 0.901767 H\n0.389481 0.448828 0.465091 H\n0.098515 0.785707 0.213182 H\n0.807876 0.395585 0.376642 H\n0.468845 0.372434 0.334982 H\n0.229259 0.329646 0.298629 H\n0.088085 0.266248 0.238719 H\n0.392450 0.763039 0.489432 H\n0.307876 0.604415 0.623358 H\n0.968845 0.627566 0.665018 H\n0.889481 0.551172 0.534909 H\n0.449003 0.865622 0.098233 H\n0.729259 0.670354 0.701371 H\n0.892450 0.236961 0.510568 H\n0.682072 0.206659 0.621951 H\n0.600017 0.163176 0.692153 O\n0.627714 0.256895 0.253199 O\n0.013409 0.422237 0.917288 O\n0.272929 0.696276 0.051052 O\n0.657718 0.635850 0.789165 O\n0.513409 0.577763 0.082712 O\n0.018501 0.684696 0.069165 O\n0.404759 0.337358 0.433282 O\n0.334792 0.656785 0.498594 O\n0.157718 0.364150 0.210835 O\n0.834792 0.343215 0.501406 O\n0.007424 0.010527 0.520876 O\n0.100017 0.836824 0.307847 O\n0.283336 0.456116 0.880340 O\n0.518501 0.315304 0.930835 O\n0.947904 0.148401 0.187814 O\n0.447904 0.851599 0.812186 O\n0.256375 0.034180 0.558813 O\n0.127714 0.743105 0.746801 O\n0.507424 0.989473 0.479124 O\n0.904759 0.662642 0.566718 O\n0.345871 0.196270 0.778240 O\n0.783336 0.543884 0.119660 O\n0.756375 0.965820 0.441187 O\n0.845871 0.803730 0.221760 O\n0.772929 0.303724 0.948948 O\n",
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"formula_full": "Al4 P6 H22 O26",
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"energy": -363.16675554,
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},
{
"id": "mp-760999",
"created_at": "2022-09-04T14:46:25.490123Z",
"structure_string": "Li12 Ti3 Mn9 O24\n1.0\n5.961313 0.000000 0.000000\n2.961529 5.308678 0.000000\n0.470913 0.378309 14.807635\nLi Ti Mn O\n12 3 9 24\ndirect\n0.993958 0.494214 0.497273 Li\n0.832162 0.814975 0.331250 Li\n0.997440 0.999787 0.498003 Li\n0.830511 0.331553 0.332956 Li\n0.666433 0.663935 0.166532 Li\n0.674591 0.169308 0.170940 Li\n0.334325 0.833233 0.832776 Li\n0.500547 0.504013 0.996341 Li\n0.497530 0.004625 0.000002 Li\n0.333447 0.336290 0.834109 Li\n0.172429 0.660710 0.666765 Li\n0.168978 0.162520 0.671173 Li\n0.685519 0.653188 0.665095 Ti\n0.984866 0.010064 0.001305 Ti\n0.331376 0.335015 0.333740 Ti\n0.833474 0.832958 0.833340 Mn\n0.497487 0.996781 0.501167 Mn\n0.168328 0.669869 0.165135 Mn\n0.834203 0.332690 0.833333 Mn\n0.681243 0.155289 0.666357 Mn\n0.329274 0.835576 0.333197 Mn\n0.499479 0.495010 0.500822 Mn\n0.165381 0.173529 0.165856 Mn\n0.987977 0.509033 0.000256 Mn\n0.825421 0.872514 0.080399 O\n0.842727 0.792425 0.585666 O\n0.982847 0.490776 0.748821 O\n0.834773 0.335097 0.072702 O\n0.686754 0.663382 0.923691 O\n0.521514 0.972618 0.734230 O\n0.982255 0.000869 0.743083 O\n0.834249 0.329886 0.594088 O\n0.624676 0.673679 0.415286 O\n0.686206 0.173730 0.918142 O\n0.373850 0.776026 0.584883 O\n0.527542 0.498748 0.756401 O\n0.633408 0.207616 0.417788 O\n0.496106 0.477374 0.252359 O\n0.295505 0.887913 0.081396 O\n0.379488 0.316371 0.587033 O\n0.165826 0.661963 0.401976 O\n0.493865 0.009228 0.264610 O\n0.288455 0.348566 0.080088 O\n0.148021 0.690810 0.931976 O\n0.166683 0.190949 0.414300 O\n0.025345 0.467008 0.249904 O\n0.141655 0.165641 0.910482 O\n0.036471 0.997428 0.249787 O\n",
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"formula_full": "Li12 Ti3 Mn9 O24",
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"energy": -363.15983452,
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"created_at": "2022-09-04T14:43:02.179983Z",
"structure_string": "K12 Sb12 O36\n1.0\n9.748871 0.000000 0.000000\n0.000000 9.748871 0.000000\n0.000000 0.000000 9.748871\nK Sb O\n12 12 36\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.750000 K\n0.750000 0.250000 0.250000 K\n0.250000 0.750000 0.250000 K\n0.153054 0.153054 0.153054 K\n0.846946 0.846946 0.153054 K\n0.153054 0.846946 0.846946 K\n0.846946 0.153054 0.846946 K\n0.346946 0.346946 0.346946 K\n0.653054 0.653054 0.346946 K\n0.346946 0.653054 0.653054 K\n0.653054 0.346946 0.653054 K\n0.342675 0.500000 0.000000 Sb\n0.000000 0.342675 0.500000 Sb\n0.500000 0.000000 0.342675 Sb\n0.000000 0.657325 0.500000 Sb\n0.500000 0.000000 0.657325 Sb\n0.657325 0.500000 0.000000 Sb\n0.157325 0.000000 0.500000 Sb\n0.500000 0.157325 0.000000 Sb\n0.000000 0.500000 0.157325 Sb\n0.500000 0.842675 0.000000 Sb\n0.000000 0.500000 0.842675 Sb\n0.842675 0.000000 0.500000 Sb\n0.789587 0.503305 0.156519 O\n0.789587 0.496695 0.843481 O\n0.210413 0.503305 0.843481 O\n0.496695 0.843481 0.789587 O\n0.843481 0.210413 0.503305 O\n0.843481 0.789587 0.496695 O\n0.503305 0.156519 0.789587 O\n0.156519 0.789587 0.503305 O\n0.503305 0.843481 0.210413 O\n0.496695 0.156519 0.210413 O\n0.156519 0.210413 0.496695 O\n0.210413 0.496695 0.156519 O\n0.710413 0.996695 0.343481 O\n0.710413 0.003305 0.656519 O\n0.861903 0.500000 0.500000 O\n0.289587 0.996695 0.656519 O\n0.656519 0.289587 0.996695 O\n0.656519 0.710413 0.003305 O\n0.996695 0.343481 0.710413 O\n0.343481 0.710413 0.996695 O\n0.996695 0.656519 0.289587 O\n0.003305 0.343481 0.289587 O\n0.343481 0.289587 0.003305 O\n0.289587 0.003305 0.343481 O\n0.361903 0.000000 0.000000 O\n0.000000 0.361903 0.000000 O\n0.000000 0.000000 0.361903 O\n0.000000 0.638097 0.000000 O\n0.000000 0.000000 0.638097 O\n0.638097 0.000000 0.000000 O\n0.138097 0.500000 0.500000 O\n0.500000 0.138097 0.500000 O\n0.500000 0.500000 0.138097 O\n0.500000 0.861903 0.500000 O\n0.500000 0.500000 0.861903 O\n0.003305 0.656519 0.710413 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"K",
"Sb",
"O"
],
"chemical_system": "K-O-Sb",
"density": 4.491747846206154,
"density_atomic": 0.0647572323524242,
"volume": 926.53743559431,
"volume_molar": 9.299564760930615,
"formula_full": "K12 Sb12 O36",
"formula_reduced": "KSbO3",
"formula_anonymous": "ABC3",
"energy": -363.0952151,
"energy_per_atom": -6.051586918333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.3632151,
"band_gap": 2.4868,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.375000Z",
"spacegroup": 201
}
]
}