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{
"id": "mp-1198506",
"created_at": "2022-09-04T14:43:11.974579Z",
"structure_string": "Cu16 H72 C24 S12 I16\n1.0\n6.625252 -14.959728 0.000000\n6.625252 14.959728 0.000000\n0.000000 0.000000 11.100073\nCu H C S I\n16 72 24 12 16\ndirect\n0.423933 0.576067 0.882315 Cu\n0.576067 0.423933 0.117685 Cu\n0.076067 0.923933 0.382315 Cu\n0.923933 0.076067 0.617685 Cu\n0.432140 0.567860 0.140793 Cu\n0.567860 0.432140 0.859207 Cu\n0.067860 0.932140 0.640793 Cu\n0.932140 0.067860 0.359207 Cu\n0.250914 0.539964 0.163996 Cu\n0.539964 0.250914 0.836004 Cu\n0.039964 0.750914 0.663996 Cu\n0.750914 0.039964 0.336004 Cu\n0.749086 0.460036 0.836004 Cu\n0.460036 0.749086 0.163996 Cu\n0.960036 0.249086 0.336004 Cu\n0.249086 0.960036 0.663996 Cu\n0.623282 0.580517 0.624505 H\n0.580517 0.623282 0.375495 H\n0.080517 0.123282 0.124505 H\n0.123282 0.080517 0.875495 H\n0.376718 0.419483 0.375495 H\n0.419483 0.376718 0.624505 H\n0.919483 0.876718 0.875495 H\n0.876718 0.919483 0.124505 H\n0.663537 0.681559 0.734857 H\n0.681559 0.663537 0.265143 H\n0.181559 0.163537 0.234857 H\n0.163537 0.181559 0.765143 H\n0.336463 0.318441 0.265143 H\n0.318441 0.336463 0.734857 H\n0.818441 0.836463 0.765143 H\n0.836463 0.818441 0.234857 H\n0.557354 0.635256 0.628638 H\n0.635256 0.557354 0.371362 H\n0.135256 0.057354 0.128638 H\n0.057354 0.135256 0.871362 H\n0.442646 0.364744 0.371362 H\n0.364744 0.442646 0.628638 H\n0.864744 0.942646 0.871362 H\n0.942646 0.864744 0.128638 H\n0.404112 0.777101 0.656431 H\n0.777101 0.404112 0.343569 H\n0.277101 0.904112 0.156431 H\n0.904112 0.277101 0.843569 H\n0.595888 0.222899 0.343569 H\n0.222899 0.595888 0.656431 H\n0.722899 0.095888 0.843569 H\n0.095888 0.722899 0.156431 H\n0.530177 0.813848 0.701478 H\n0.813848 0.530177 0.298522 H\n0.313848 0.030177 0.201478 H\n0.030177 0.313848 0.798522 H\n0.469823 0.186152 0.298522 H\n0.186152 0.469823 0.701478 H\n0.686152 0.969823 0.798522 H\n0.969823 0.686152 0.201478 H\n0.435037 0.785875 0.814279 H\n0.785875 0.435037 0.185721 H\n0.285875 0.935037 0.314279 H\n0.935037 0.285875 0.685721 H\n0.564963 0.214125 0.185721 H\n0.214125 0.564963 0.814279 H\n0.714125 0.064963 0.685721 H\n0.064963 0.714125 0.314279 H\n0.902962 0.367650 0.181692 H\n0.367650 0.902962 0.818308 H\n0.867650 0.402962 0.681692 H\n0.402962 0.867650 0.318308 H\n0.097038 0.632350 0.818308 H\n0.632350 0.097038 0.181692 H\n0.132350 0.597038 0.318308 H\n0.597038 0.132350 0.681692 H\n0.980895 0.373734 0.062943 H\n0.373734 0.980895 0.937057 H\n0.873734 0.480895 0.562943 H\n0.480895 0.873734 0.437057 H\n0.019105 0.626266 0.937057 H\n0.626266 0.019105 0.062943 H\n0.126266 0.519105 0.437057 H\n0.519105 0.126266 0.562943 H\n0.021527 0.499461 0.118404 H\n0.499461 0.021527 0.881596 H\n0.999461 0.521527 0.618404 H\n0.521528 0.999461 0.381596 H\n0.978473 0.500539 0.881596 H\n0.500539 0.978473 0.118404 H\n0.000539 0.478473 0.381596 H\n0.478473 0.000539 0.618404 H\n0.594870 0.611587 0.681912 C\n0.611587 0.594870 0.318088 C\n0.111587 0.094870 0.181912 C\n0.094870 0.111587 0.818088 C\n0.405130 0.388413 0.318088 C\n0.388413 0.405130 0.681912 C\n0.888413 0.905130 0.818088 C\n0.905130 0.888413 0.181912 C\n0.443245 0.764530 0.724358 C\n0.764530 0.443245 0.275642 C\n0.264530 0.943245 0.224358 C\n0.943245 0.264530 0.775642 C\n0.556755 0.235470 0.275642 C\n0.235470 0.556755 0.724358 C\n0.735470 0.056755 0.775642 C\n0.056755 0.735470 0.224358 C\n0.985128 0.415968 0.142073 C\n0.415968 0.985128 0.857927 C\n0.915968 0.485128 0.642073 C\n0.485128 0.915968 0.357927 C\n0.014872 0.584032 0.857927 C\n0.584032 0.014872 0.142073 C\n0.084032 0.514872 0.357927 C\n0.514872 0.084032 0.642073 C\n0.494694 0.505306 0.788267 S\n0.505306 0.494694 0.211733 S\n0.005306 0.994694 0.288267 S\n0.994694 0.005306 0.711733 S\n0.378308 0.621692 0.718261 S\n0.621692 0.378308 0.281739 S\n0.121692 0.878308 0.218261 S\n0.878308 0.121692 0.781739 S\n0.074265 0.425735 0.250000 S\n0.425735 0.074265 0.750000 S\n0.925735 0.574265 0.750000 S\n0.574265 0.925735 0.250000 S\n0.251524 0.415954 0.011120 I\n0.415954 0.251524 0.988880 I\n0.915954 0.751524 0.511120 I\n0.751524 0.915954 0.488880 I\n0.748476 0.584046 0.988880 I\n0.584046 0.748476 0.011120 I\n0.084046 0.248476 0.488880 I\n0.248476 0.084046 0.511120 I\n0.386527 0.613473 0.352530 I\n0.613473 0.386527 0.647470 I\n0.113473 0.886527 0.852530 I\n0.886527 0.113473 0.147470 I\n0.290485 0.709515 0.061250 I\n0.709515 0.290485 0.938750 I\n0.209515 0.790485 0.561250 I\n0.790485 0.209515 0.438750 I\n",
"nsites": 140,
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"H",
"C",
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"I"
],
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"density": 2.862390897619902,
"density_atomic": 0.06362768260362091,
"volume": 2200.3001566496296,
"volume_molar": 9.4646551839958,
"formula_full": "Cu16 H72 C24 S12 I16",
"formula_reduced": "Cu4H18C6S3I4",
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"energy": -643.07253903,
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"updated_at": "2021-11-28T01:36:03.537000Z",
"spacegroup": 64
},
{
"id": "mp-541538",
"created_at": "2022-09-04T14:42:44.179447Z",
"structure_string": "K16 Cd8 Si8 O32\n1.0\n5.692951 0.000000 0.000000\n0.000000 11.446535 0.000000\n0.000000 0.000000 16.230325\nK Cd Si O\n16 8 8 32\ndirect\n0.489518 0.991282 0.940232 K\n0.510482 0.008718 0.440232 K\n0.510482 0.491282 0.940232 K\n0.489518 0.508718 0.440232 K\n0.461120 0.739171 0.820253 K\n0.538880 0.260829 0.320253 K\n0.538880 0.239171 0.820253 K\n0.461120 0.760829 0.320253 K\n0.005219 0.014529 0.059963 K\n0.994781 0.985471 0.559963 K\n0.994781 0.514529 0.059963 K\n0.005219 0.485471 0.559963 K\n0.047471 0.272000 0.187088 K\n0.952529 0.728000 0.687088 K\n0.952529 0.772000 0.187088 K\n0.047471 0.228000 0.687088 K\n0.990052 0.988626 0.811799 Cd\n0.009948 0.011374 0.311799 Cd\n0.009948 0.488626 0.811799 Cd\n0.990052 0.511374 0.311799 Cd\n0.535128 0.258188 0.064437 Cd\n0.464872 0.741812 0.564437 Cd\n0.464872 0.758188 0.064437 Cd\n0.535128 0.241812 0.564437 Cd\n0.514635 0.007887 0.190013 Si\n0.485365 0.992113 0.690013 Si\n0.485365 0.507887 0.190013 Si\n0.514635 0.492113 0.690013 Si\n0.977200 0.732263 0.933409 Si\n0.022800 0.267737 0.433409 Si\n0.022800 0.232263 0.933409 Si\n0.977200 0.767737 0.433409 Si\n0.723073 0.693260 0.974911 O\n0.276927 0.306740 0.474911 O\n0.276927 0.193260 0.974911 O\n0.723073 0.806740 0.474911 O\n0.122612 0.610465 0.910307 O\n0.877388 0.389535 0.410307 O\n0.877388 0.110465 0.910307 O\n0.122612 0.889535 0.410307 O\n0.929228 0.806115 0.847366 O\n0.070772 0.193885 0.347366 O\n0.070772 0.306115 0.847366 O\n0.929228 0.693885 0.347366 O\n0.355559 0.030646 0.777683 O\n0.644441 0.969354 0.277683 O\n0.644441 0.530646 0.777683 O\n0.355559 0.469354 0.277683 O\n0.860378 0.309089 0.998705 O\n0.139622 0.690911 0.498705 O\n0.139622 0.809089 0.998705 O\n0.860378 0.190911 0.498705 O\n0.395040 0.426639 0.111370 O\n0.604960 0.573361 0.611370 O\n0.604960 0.926639 0.111370 O\n0.395040 0.073361 0.611370 O\n0.588395 0.146422 0.171882 O\n0.411605 0.853578 0.671882 O\n0.411605 0.646422 0.171882 O\n0.588395 0.353578 0.671882 O\n0.227736 0.988553 0.200587 O\n0.772264 0.011447 0.700587 O\n0.772264 0.488553 0.200587 O\n0.227736 0.511447 0.700587 O\n",
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"formula_full": "K16 Cd8 Si8 O32",
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},
{
"id": "mp-556246",
"created_at": "2022-09-04T14:41:10.598486Z",
"structure_string": "La6 Si4 S16 Cl2\n1.0\n3.914500 7.912016 0.000000\n-3.914500 7.912016 0.000000\n0.000000 1.349638 11.009385\nLa Si S Cl\n6 4 16 2\ndirect\n0.072732 0.311377 0.814673 La\n0.688623 0.927268 0.685327 La\n0.311377 0.072732 0.314673 La\n0.617569 0.382431 0.250000 La\n0.927268 0.688623 0.185327 La\n0.382431 0.617569 0.750000 La\n0.371028 0.308411 0.030011 Si\n0.628972 0.691589 0.969989 Si\n0.691589 0.628972 0.469989 Si\n0.308411 0.371028 0.530011 Si\n0.720231 0.411008 0.948858 S\n0.441159 0.261735 0.841490 S\n0.893805 0.400037 0.357968 S\n0.400037 0.893805 0.857968 S\n0.738265 0.558841 0.658510 S\n0.279769 0.588992 0.051142 S\n0.857739 0.709477 0.915407 S\n0.261735 0.441159 0.341490 S\n0.588992 0.279769 0.551142 S\n0.290523 0.142261 0.584593 S\n0.142261 0.290523 0.084593 S\n0.411008 0.720231 0.448858 S\n0.709477 0.857739 0.415407 S\n0.599963 0.106195 0.142032 S\n0.106195 0.599963 0.642032 S\n0.558841 0.738265 0.158510 S\n0.004328 0.995672 0.750000 Cl\n0.995672 0.004328 0.250000 Cl\n",
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{
"id": "mp-774539",
"created_at": "2022-09-04T14:44:57.808857Z",
"structure_string": "Li4 Ti8 P12 O48\n1.0\n8.617420 0.000000 0.000000\n0.013676 8.681403 0.000000\n0.102498 0.012456 11.998352\nLi Ti P O\n4 8 12 48\ndirect\n0.299412 0.721785 0.680903 Li\n0.201436 0.222243 0.820169 Li\n0.079722 0.298468 0.237407 Li\n0.069755 0.917896 0.298014 Li\n0.752346 0.531112 0.620875 Ti\n0.747886 0.032978 0.877587 Ti\n0.746906 0.466647 0.118511 Ti\n0.739985 0.967751 0.383038 Ti\n0.246861 0.040770 0.611044 Ti\n0.251423 0.540710 0.890227 Ti\n0.263330 0.965799 0.111433 Ti\n0.258401 0.475470 0.386141 Ti\n0.964076 0.249352 0.492097 P\n0.896219 0.384661 0.855363 P\n0.892687 0.105359 0.143261 P\n0.603147 0.883458 0.646253 P\n0.610022 0.609592 0.356623 P\n0.537271 0.747813 0.003179 P\n0.470407 0.253363 0.994011 P\n0.397099 0.391168 0.647438 P\n0.392095 0.116269 0.351117 P\n0.103490 0.892444 0.854510 P\n0.100906 0.616301 0.149354 P\n0.032240 0.751277 0.506724 P\n0.951211 0.865193 0.428086 O\n0.926390 0.891093 0.859693 O\n0.923155 0.679672 0.593106 O\n0.927536 0.583562 0.163262 O\n0.893735 0.372284 0.569185 O\n0.870147 0.211445 0.829966 O\n0.847419 0.422870 0.975076 O\n0.848007 0.991665 0.237884 O\n0.850046 0.272825 0.176427 O\n0.835378 0.155453 0.437363 O\n0.822382 0.058274 0.032834 O\n0.810040 0.490046 0.772945 O\n0.690943 0.990719 0.726209 O\n0.675463 0.559698 0.469313 O\n0.664415 0.658504 0.063071 O\n0.663032 0.773945 0.327647 O\n0.651862 0.922317 0.525679 O\n0.661327 0.495875 0.265017 O\n0.630220 0.711047 0.671207 O\n0.607596 0.871374 0.927218 O\n0.574852 0.178120 0.905753 O\n0.574180 0.389115 0.642063 O\n0.565201 0.082734 0.331727 O\n0.558714 0.363767 0.069409 O\n0.438864 0.637623 0.930262 O\n0.425847 0.910841 0.661243 O\n0.428357 0.608022 0.360895 O\n0.426246 0.821068 0.091436 O\n0.391862 0.130132 0.070525 O\n0.358623 0.287049 0.325046 O\n0.338279 0.512223 0.732961 O\n0.348606 0.081141 0.474671 O\n0.332267 0.231113 0.682020 O\n0.334256 0.335004 0.932596 O\n0.326310 0.436485 0.533455 O\n0.292589 0.008103 0.277515 O\n0.187724 0.501029 0.225840 O\n0.174529 0.938275 0.968296 O\n0.166164 0.833948 0.570363 O\n0.167573 0.732092 0.819685 O\n0.161775 0.013197 0.768532 O\n0.153476 0.585073 0.026979 O\n0.134569 0.785937 0.177957 O\n0.112554 0.628700 0.431369 O\n0.074387 0.411059 0.840109 O\n0.070533 0.318434 0.400394 O\n0.075068 0.105024 0.143787 O\n0.064172 0.140148 0.566749 O\n",
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"formula_full": "Li4 Ti8 P12 O48",
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{
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"created_at": "2022-09-04T14:39:17.900620Z",
"structure_string": "K8 Bi4 O10\n1.0\n5.824401 0.000000 0.000000\n-2.802654 9.332555 0.000000\n-2.601780 -3.757476 8.848892\nK Bi O\n8 4 10\ndirect\n0.399961 0.991380 0.315164 K\n0.600039 0.008620 0.684836 K\n0.372111 0.621844 0.633658 K\n0.627889 0.378156 0.366342 K\n0.610113 0.702321 0.043541 K\n0.389887 0.297679 0.956459 K\n0.877495 0.785289 0.451381 K\n0.122505 0.214711 0.548619 K\n0.863142 0.456971 0.770029 Bi\n0.136858 0.543029 0.229971 Bi\n0.098685 0.884418 0.874103 Bi\n0.901315 0.115582 0.125897 Bi\n0.230654 0.458693 0.801550 O\n0.769346 0.541307 0.198450 O\n0.648259 0.248167 0.579670 O\n0.351741 0.751833 0.420330 O\n0.129011 0.006110 0.734781 O\n0.870989 0.993890 0.265219 O\n0.742818 0.885150 0.891203 O\n0.257182 0.114850 0.108797 O\n0.117798 0.372539 0.330423 O\n0.882202 0.627461 0.669577 O\n",
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},
{
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"is_magnetic": true,
"total_magnetization": 0.0001007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.177000Z",
"spacegroup": 2
}
]
}