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{
"id": "mp-1182535",
"created_at": "2022-09-04T14:39:49.224853Z",
"structure_string": "K20 Cr40 F124\n1.0\n7.743891 0.001010 0.948261\n3.872849 11.012880 0.478695\n0.015582 -0.029357 31.894036\nK Cr F\n20 40 124\ndirect\n0.243758 0.015732 0.496631 K\n0.258283 0.488446 0.995452 K\n0.838623 0.528513 0.794707 K\n0.564122 0.482036 0.393297 K\n0.149093 0.002163 0.699336 K\n0.367959 0.960747 0.299734 K\n0.654861 0.492200 0.193077 K\n0.034507 0.041137 0.886263 K\n0.158313 0.472963 0.204719 K\n0.847039 0.000714 0.300939 K\n0.076230 0.469379 0.378203 K\n0.342679 0.508056 0.806908 K\n0.920782 0.532798 0.621774 K\n0.629149 0.039143 0.699867 K\n0.556452 0.000262 0.888154 K\n0.755420 0.983515 0.503003 K\n0.743593 0.510695 0.005305 K\n0.433815 0.519455 0.606900 K\n0.444938 0.999476 0.111558 K\n0.961523 0.963850 0.113622 K\n0.745518 0.213610 0.794480 Cr\n0.617556 0.368806 0.905674 Cr\n0.957329 0.289420 0.293322 Cr\n0.770131 0.652504 0.301827 Cr\n0.576048 0.146412 0.199112 Cr\n0.454474 0.691652 0.902039 Cr\n0.046219 0.307527 0.098154 Cr\n0.329809 0.830774 0.012385 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
},
{
"id": "mp-604970",
"created_at": "2022-09-04T14:39:30.799656Z",
"structure_string": "Ga4 Si16 H120 C40 Cl4\n1.0\n14.425846 0.000000 0.000000\n0.000000 9.303169 0.000000\n0.000000 0.172819 15.879465\nGa Si H C Cl\n4 16 120 40 4\ndirect\n0.911616 0.104302 0.044716 Ga\n0.411616 0.395698 0.455284 Ga\n0.088384 0.895698 0.955284 Ga\n0.588384 0.604302 0.544716 Ga\n0.662895 0.373798 0.742743 Si\n0.800484 0.331754 0.530275 Si\n0.717842 0.493588 0.618531 Si\n0.782158 0.993588 0.118531 Si\n0.199516 0.668246 0.469725 Si\n0.337105 0.626202 0.257257 Si\n0.184931 0.308100 0.343495 Si\n0.162895 0.126202 0.757257 Si\n0.699516 0.831754 0.030275 Si\n0.684931 0.191900 0.156505 Si\n0.300484 0.168246 0.969725 Si\n0.815069 0.691900 0.656505 Si\n0.282158 0.506412 0.381469 Si\n0.217842 0.006412 0.881469 Si\n0.315069 0.808100 0.843495 Si\n0.837105 0.873798 0.242743 Si\n0.407663 0.622477 0.921161 H\n0.735909 0.613177 0.947601 H\n0.694016 0.331911 0.021286 H\n0.307452 0.095936 0.671351 H\n0.550815 0.865313 0.584485 H\n0.005816 0.321538 0.988355 H\n0.532243 0.239580 0.676254 H\n0.192131 0.764015 0.223384 H\n0.032243 0.260420 0.823746 H\n0.505816 0.178462 0.511645 H\n0.761326 0.759522 0.368145 H\n0.292432 0.582439 0.763079 H\n0.867930 0.175699 0.644184 H\n0.055522 0.680272 0.381508 H\n0.596450 0.214745 0.021265 H\n0.473350 0.467719 0.227980 H\n0.261326 0.740478 0.131855 H\n0.892030 0.582441 0.783395 H\n0.634590 0.132091 0.680645 H\n0.065432 0.055652 0.634331 H\n0.602380 0.856305 0.900738 H\n0.805406 0.619755 0.040031 H\n0.281946 0.220270 0.224223 H\n0.692131 0.735985 0.276616 H\n0.897620 0.356305 0.400738 H\n0.134590 0.367909 0.819355 H\n0.132070 0.824301 0.355816 H\n0.738674 0.259522 0.868145 H\n0.066804 0.343512 0.727183 H\n0.434568 0.555652 0.134331 H\n0.615154 0.861468 0.488616 H\n0.541127 0.051588 0.191191 H\n0.802719 0.478543 0.397067 H\n0.973350 0.032281 0.272020 H\n0.401468 0.983319 0.039553 H\n0.960666 0.723112 0.739552 H\n0.697281 0.978543 0.897067 H\n0.192548 0.595936 0.171351 H\n0.994184 0.678462 0.011645 H\n0.392030 0.917559 0.716605 H\n0.933196 0.656488 0.272817 H\n0.598532 0.016681 0.960447 H\n0.403550 0.785255 0.978735 H\n0.884846 0.361468 0.988616 H\n0.565432 0.444348 0.865669 H\n0.367930 0.324301 0.855816 H\n0.307869 0.264015 0.723384 H\n0.302719 0.021457 0.102933 H\n0.194016 0.168089 0.478714 H\n0.607970 0.082441 0.283395 H\n0.397620 0.143695 0.099262 H\n0.127436 0.904635 0.675014 H\n0.807869 0.235985 0.776616 H\n0.564016 0.668938 0.050855 H\n0.026650 0.967719 0.727980 H\n0.666137 0.229977 0.451176 H\n0.444478 0.180272 0.881508 H\n0.807452 0.404064 0.828649 H\n0.967757 0.739580 0.176254 H\n0.555522 0.819728 0.118492 H\n0.539334 0.223112 0.239552 H\n0.934568 0.944348 0.365669 H\n0.098532 0.483319 0.539553 H\n0.901468 0.516681 0.460447 H\n0.810201 0.372346 0.180470 H\n0.310201 0.127654 0.319530 H\n0.433196 0.843512 0.227183 H\n0.238674 0.240478 0.631855 H\n0.833863 0.729977 0.951176 H\n0.494184 0.821538 0.488355 H\n0.305984 0.668089 0.978714 H\n0.365410 0.867909 0.319355 H\n0.526650 0.532281 0.772020 H\n0.865410 0.632091 0.180645 H\n0.689799 0.872346 0.680470 H\n0.166137 0.270023 0.048824 H\n0.718054 0.779730 0.775777 H\n0.092337 0.122477 0.421161 H\n0.435984 0.331062 0.949145 H\n0.907663 0.877523 0.578839 H\n0.333863 0.770023 0.548824 H\n0.039334 0.276888 0.260448 H\n0.764091 0.113177 0.447601 H\n0.707568 0.417561 0.236921 H\n0.050815 0.634687 0.915515 H\n0.627436 0.595365 0.824986 H\n0.805984 0.831911 0.521286 H\n0.102380 0.643695 0.599262 H\n0.467757 0.760420 0.323746 H\n0.872564 0.095365 0.324986 H\n0.096450 0.285255 0.478735 H\n0.692548 0.904064 0.328649 H\n0.903550 0.714745 0.521265 H\n0.207568 0.082439 0.263079 H\n0.949185 0.365313 0.084485 H\n0.107970 0.417559 0.216605 H\n0.935984 0.168938 0.550855 H\n0.189799 0.627654 0.819530 H\n0.566804 0.156488 0.772817 H\n0.197281 0.521457 0.602933 H\n0.449185 0.134687 0.415515 H\n0.792432 0.917561 0.736921 H\n0.460666 0.776888 0.760448 H\n0.384846 0.138532 0.511384 H\n0.194594 0.380245 0.959969 H\n0.632070 0.675699 0.144184 H\n0.944478 0.319728 0.618492 H\n0.458873 0.948412 0.808809 H\n0.958873 0.551588 0.691191 H\n0.264091 0.386823 0.052399 H\n0.064016 0.831062 0.449145 H\n0.218054 0.720270 0.724223 H\n0.372564 0.404635 0.175014 H\n0.305406 0.880245 0.459969 H\n0.235909 0.886823 0.552399 H\n0.115154 0.638532 0.011384 H\n0.781946 0.279730 0.275777 H\n0.041127 0.448412 0.308809 H\n0.592337 0.377523 0.078839 H\n0.694594 0.119755 0.540031 H\n0.603912 0.740980 0.092013 C\n0.637565 0.287373 0.060235 C\n0.396088 0.259020 0.907987 C\n0.058601 0.690813 0.975720 C\n0.752793 0.327874 0.218217 C\n0.247207 0.672126 0.781783 C\n0.911344 0.998449 0.307211 C\n0.763736 0.312965 0.810086 C\n0.411344 0.501551 0.192789 C\n0.103912 0.759020 0.407987 C\n0.088656 0.001551 0.692789 C\n0.236264 0.687035 0.189914 C\n0.855484 0.430330 0.438593 C\n0.441399 0.190813 0.475720 C\n0.907580 0.710373 0.215163 C\n0.723704 0.185187 0.488294 C\n0.776296 0.685187 0.988294 C\n0.584080 0.131016 0.223796 C\n0.252793 0.172126 0.281783 C\n0.915920 0.631016 0.723796 C\n0.263736 0.187035 0.689914 C\n0.896088 0.240980 0.592013 C\n0.092420 0.289627 0.784837 C\n0.592420 0.210373 0.715163 C\n0.558601 0.809187 0.524280 C\n0.144516 0.569670 0.561407 C\n0.736264 0.812965 0.310086 C\n0.355484 0.069670 0.061407 C\n0.747207 0.827874 0.718217 C\n0.415920 0.868984 0.776204 C\n0.644516 0.930330 0.938593 C\n0.137565 0.212627 0.439765 C\n0.276296 0.814813 0.511706 C\n0.862435 0.787373 0.560235 C\n0.941399 0.309187 0.024280 C\n0.223704 0.314813 0.011706 C\n0.084080 0.368984 0.276204 C\n0.407580 0.789627 0.284837 C\n0.362435 0.712627 0.939765 C\n0.588656 0.498449 0.807211 C\n0.061231 0.004444 0.093264 Cl\n0.938769 0.995556 0.906736 Cl\n0.438769 0.504444 0.593264 Cl\n0.561231 0.495556 0.406736 Cl\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Ga",
"Si",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-Si",
"density": 1.1465351265053467,
"density_atomic": 0.08633954479337469,
"volume": 2131.1208026442982,
"volume_molar": 6.974950788091384,
"formula_full": "Ga4 Si16 H120 C40 Cl4",
"formula_reduced": "GaSi4H30C10Cl",
"formula_anonymous": "ABC4D10E30",
"energy": -925.3746562,
"energy_per_atom": -5.029210088043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -922.9186562,
"band_gap": 3.8218,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003243,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.037000Z",
"spacegroup": 14
},
{
"id": "mp-728306",
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{
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Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 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"formula_full": "Rb64 Mn40 O80",
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{
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}