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{
"id": "mp-560394",
"created_at": "2022-09-04T14:39:35.182760Z",
"structure_string": "As8 Pb8 Cl8 O16\n1.0\n7.149677 0.000000 0.000000\n0.000000 10.089994 0.000000\n0.000000 0.000000 11.673175\nAs Pb Cl O\n8 8 8 16\ndirect\n0.918860 0.881704 0.465440 As\n0.581140 0.118296 0.965440 As\n0.699501 0.807832 0.697568 As\n0.081140 0.381704 0.034560 As\n0.300499 0.307832 0.802432 As\n0.199501 0.692168 0.302432 As\n0.800499 0.192168 0.197568 As\n0.418860 0.618296 0.534560 As\n0.930643 0.496569 0.493413 Pb\n0.069357 0.996569 0.006587 Pb\n0.430643 0.003431 0.506587 Pb\n0.165434 0.664886 0.784671 Pb\n0.834566 0.164886 0.715329 Pb\n0.569357 0.503431 0.993413 Pb\n0.334566 0.335114 0.284671 Pb\n0.665434 0.835114 0.215329 Pb\n0.061863 0.233690 0.467686 Cl\n0.561863 0.266310 0.532314 Cl\n0.349767 0.016351 0.239489 Cl\n0.438137 0.766310 0.967686 Cl\n0.650233 0.516351 0.260511 Cl\n0.938137 0.733690 0.032314 Cl\n0.150233 0.983649 0.739489 Cl\n0.849767 0.483649 0.760511 Cl\n0.032982 0.254708 0.147446 O\n0.532982 0.245292 0.852554 O\n0.164925 0.254054 0.930198 O\n0.335075 0.745946 0.430198 O\n0.161151 0.524641 0.344769 O\n0.967018 0.754708 0.352554 O\n0.796749 0.071813 0.903065 O\n0.838849 0.024641 0.155231 O\n0.338849 0.475359 0.844769 O\n0.664925 0.245946 0.069802 O\n0.661151 0.975359 0.655231 O\n0.703251 0.928187 0.403065 O\n0.835075 0.754054 0.569802 O\n0.296749 0.428187 0.096935 O\n0.467018 0.745292 0.647446 O\n0.203251 0.571813 0.596935 O\n",
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},
{
"id": "mp-1198719",
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},
{
"id": "mp-1212599",
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"formula_full": "K16 Ba8 Nb16 S88",
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"updated_at": "2021-11-28T01:34:23.582000Z",
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},
{
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Cr\n0.382762 0.634820 0.093903 Cr\n0.885708 0.633953 0.094092 Cr\n0.275482 0.650596 0.301687 Cr\n0.339994 0.331167 0.487431 Cr\n0.544764 0.308038 0.097943 Cr\n0.516614 0.872020 0.595148 Cr\n0.074377 0.146683 0.199266 Cr\n0.351443 0.194802 0.597837 Cr\n0.952338 0.693056 0.901786 Cr\n0.158911 0.670036 0.512450 Cr\n0.171730 0.170714 0.987926 Cr\n0.841203 0.330174 0.487377 Cr\n0.227944 0.349799 0.698561 Cr\n0.040720 0.712498 0.706491 Cr\n0.922730 0.851967 0.800937 Cr\n0.421467 0.852401 0.801065 Cr\n0.458914 0.287347 0.293224 Cr\n0.115531 0.367022 0.905714 Cr\n0.647975 0.805222 0.402134 Cr\n0.245418 0.214414 0.794490 Cr\n0.723118 0.349944 0.698423 Cr\n0.751949 0.786518 0.205429 Cr\n0.145140 0.806218 0.401942 Cr\n0.483304 0.129916 0.404978 Cr\n0.854022 0.194241 0.597722 Cr\n0.982327 0.129968 0.404713 Cr\n0.252427 0.787178 0.205368 Cr\n0.659362 0.669478 0.512647 Cr\n0.829384 0.830809 0.012235 Cr\n0.670951 0.170617 0.987965 Cr\n0.017819 0.872744 0.595224 Cr\n0.539382 0.713188 0.706579 Cr\n0.766285 0.858297 0.072107 F\n0.347394 0.307897 0.549067 F\n0.302441 0.001208 0.000935 F\n0.075897 0.648354 0.762340 F\n0.194819 0.500999 0.499243 F\n0.390858 0.820691 0.398573 F\n0.100872 0.908987 0.353641 F\n0.697953 0.000592 0.000047 F\n0.892908 0.707783 0.506910 F\n0.155467 0.860820 0.259532 F\n0.425220 0.632442 0.517540 F\n0.630133 0.163365 0.134225 F\n0.372800 0.689588 0.154936 F\n0.082793 0.131886 0.263902 F\n0.659317 0.642900 0.572604 F\n0.893490 0.162269 0.474112 F\n0.638085 0.905569 0.353298 F\n0.896115 0.090917 0.645957 F\n0.182134 0.371567 0.763315 F\n0.835473 0.442369 0.322181 F\n0.765779 0.886079 0.584385 F\n0.537152 0.553065 0.937992 F\n0.366637 0.835961 0.865829 F\n0.885264 0.339868 0.896059 F\n0.531493 0.837696 0.525805 F\n0.567463 0.802819 0.654591 F\n0.432520 0.197920 0.345431 F\n0.908296 0.778713 0.405935 F\n0.806841 0.674811 0.710890 F\n0.482359 0.352323 0.237370 F\n0.477138 0.870308 0.736456 F\n0.108080 0.837672 0.525853 F\n0.507211 0.199096 0.785646 F\n0.470096 0.163104 0.474365 F\n0.264869 0.864817 0.607500 F\n0.107711 0.291435 0.492593 F\n0.314580 0.270324 0.097339 F\n0.275217 0.144215 0.739672 F\n0.750536 0.341586 0.633250 F\n0.209447 0.695806 0.451150 F\n0.941098 0.136025 0.983239 F\n0.803066 0.499699 0.500103 F\n0.648350 0.693506 0.451166 F\n0.060961 0.339044 0.974097 F\n0.422316 0.053170 0.562444 F\n0.723955 0.251356 0.299146 F\n0.271686 0.342093 0.633361 F\n0.010966 0.590331 0.853576 F\n0.920886 0.355013 0.237753 F\n0.720312 0.860220 0.259614 F\n0.598955 0.560540 0.677512 F\n0.961758 0.052848 0.562226 F\n0.841166 0.142136 0.739903 F\n0.897516 0.806882 0.950636 F\n0.235696 0.142248 0.928103 F\n0.310339 0.061828 0.824706 F\n0.980728 0.232936 0.805224 F\n0.162318 0.879441 0.793255 F\n0.123136 0.642167 0.572204 F\n0.066490 0.163073 0.134360 F\n0.349930 0.391551 0.915031 F\n0.216007 0.665955 0.903070 F\n0.630615 0.338560 0.974483 F\n0.199593 0.938682 0.174576 F\n0.192723 0.324488 0.288373 F\n0.733913 0.139239 0.393049 F\n0.399615 0.208459 0.993518 F\n0.627577 0.309782 0.845220 F\n0.654042 0.193129 0.049568 F\n0.573658 0.947519 0.437317 F\n0.498769 0.303373 0.698838 F\n0.101490 0.194149 0.049388 F\n0.939846 0.662043 0.025579 F\n0.451327 0.413570 0.145414 F\n0.116130 0.661080 0.103286 F\n0.801675 0.061152 0.824664 F\n0.090275 0.221883 0.595141 F\n0.876994 0.356475 0.427444 F\n0.398875 0.439991 0.322307 F\n0.684394 0.729173 0.902600 F\n0.685803 0.938112 0.174679 F\n0.038618 0.948212 0.437100 F\n0.273696 0.751340 0.700560 F\n0.977409 0.798330 0.653760 F\n0.610495 0.177394 0.599387 F\n0.834020 0.120897 0.207386 F\n0.600163 0.794389 0.007458 F\n0.464576 0.446529 0.061842 F\n0.959810 0.383991 0.695817 F\n0.024763 0.446345 0.062222 F\n0.974603 0.553290 0.937202 F\n0.349171 0.806258 0.950781 F\n0.573686 0.369102 0.482971 F\n0.306245 0.856601 0.072411 F\n0.513562 0.647597 0.762253 F\n0.793009 0.306273 0.548843 F\n0.913507 0.869640 0.736096 F\n0.022323 0.202558 0.345819 F\n0.500051 0.695884 0.302064 F\n0.681748 0.370632 0.763167 F\n0.164915 0.559342 0.677897 F\n0.783466 0.333448 0.096538 F\n0.731756 0.657092 0.367094 F\n0.650795 0.610491 0.084904 F\n0.681981 0.823712 0.809722 F\n0.339566 0.357710 0.427498 F\n0.490655 0.800485 0.214860 F\n0.548473 0.585194 0.854679 F\n0.235760 0.113613 0.415251 F\n0.059896 0.865465 0.017106 F\n0.693258 0.142545 0.928186 F\n0.927476 0.838677 0.865998 F\n0.987219 0.411661 0.145934 F\n0.522036 0.129651 0.263805 F\n0.220397 0.312027 0.844795 F\n0.371318 0.662367 0.025474 F\n0.314346 0.630755 0.236997 F\n0.246664 0.657704 0.366910 F\n0.317844 0.169979 0.190232 F\n0.037252 0.620221 0.304001 F\n0.365008 0.092242 0.646231 F\n0.813423 0.630771 0.237247 F\n0.016944 0.767909 0.194830 F\n0.781620 0.686521 0.155388 F\n",
"nsites": 184,
"nelements": 3,
"elements": [
"K",
"Cr",
"F"
],
"chemical_system": "Cr-F-K",
"density": 3.1856422276624974,
"density_atomic": 0.06765407259270652,
"volume": 2719.7180147265253,
"volume_molar": 8.901372126190699,
"formula_full": "K20 Cr40 F124",
"formula_reduced": "K5Cr10F31",
"formula_anonymous": "A5B10C31",
"energy": -1199.51645886,
"energy_per_atom": -6.519111189456522,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.26845886,
"band_gap": 0.8203999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 136.0006611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.351000Z",
"spacegroup": 12
}
]
}