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"nsites": 148,
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"elements": [
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"P",
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],
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"density": 2.012074962313375,
"density_atomic": 0.10880062934968512,
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"volume_molar": 5.535023828442062,
"formula_full": "Cr4 P12 H68 N12 O52",
"formula_reduced": "CrP3H17N3O13",
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"energy": -890.64434769,
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"updated_at": "2021-11-28T01:34:42.503000Z",
"spacegroup": 14
},
{
"id": "mp-1247599",
"created_at": "2022-09-04T14:45:39.813826Z",
"structure_string": "Sr12 Ca20 Mn32 O84\n1.0\n11.122921 -0.038086 -0.115575\n-0.049592 15.645928 -0.026791\n-0.112996 -0.017500 11.048949\nSr Ca Mn O\n12 20 32 84\ndirect\n0.998260 0.114202 0.501006 Sr\n0.998000 0.114777 0.000929 Sr\n0.002628 0.623260 0.505554 Sr\n0.508314 0.385993 0.989503 Sr\n0.503262 0.381244 0.509566 Sr\n0.512856 0.865006 0.992123 Sr\n0.235202 0.384918 0.245196 Sr\n0.241545 0.394042 0.763919 Sr\n0.237484 0.880758 0.260702 Sr\n0.232358 0.116367 0.246274 Sr\n0.228410 0.113300 0.750378 Sr\n0.238477 0.623377 0.262684 Sr\n0.012174 0.619123 0.988026 Ca\n0.543861 0.126234 0.480123 Ca\n0.544070 0.129299 0.987085 Ca\n0.529046 0.630755 0.511759 Ca\n0.533929 0.622677 0.974166 Ca\n0.491434 0.866222 0.512319 Ca\n0.963404 0.386686 0.000849 Ca\n0.960166 0.387196 0.498926 Ca\n0.960727 0.881280 0.998772 Ca\n0.968633 0.871757 0.510636 Ca\n0.215409 0.870690 0.733389 Ca\n0.771724 0.381745 0.256519 Ca\n0.749073 0.390197 0.753956 Ca\n0.773018 0.873014 0.258387 Ca\n0.743317 0.865457 0.752768 Ca\n0.272340 0.626478 0.739004 Ca\n0.779006 0.117911 0.250583 Ca\n0.778306 0.119555 0.751784 Ca\n0.775579 0.620167 0.248443 Ca\n0.768619 0.622983 0.755290 Ca\n0.995132 0.994605 0.253905 Mn\n0.990828 0.991371 0.752244 Mn\n0.999807 0.500915 0.246997 Mn\n0.997953 0.500840 0.752227 Mn\n0.513201 0.986535 0.235074 Mn\n0.508793 0.990114 0.732605 Mn\n0.509241 0.491199 0.240991 Mn\n0.500376 0.504193 0.747066 Mn\n0.243675 0.994062 0.012865 Mn\n0.242319 0.997607 0.515761 Mn\n0.252549 0.511464 0.004408 Mn\n0.237243 0.495790 0.511367 Mn\n0.745402 0.001194 0.996374 Mn\n0.743592 0.997299 0.496601 Mn\n0.752167 0.504238 0.999630 Mn\n0.744004 0.503849 0.501800 Mn\n0.266520 0.240047 0.962717 Mn\n0.266813 0.244135 0.464355 Mn\n0.258098 0.751355 0.968821 Mn\n0.248721 0.750406 0.502244 Mn\n0.755029 0.249856 0.004018 Mn\n0.753920 0.249064 0.505549 Mn\n0.756147 0.746787 -0.000058 Mn\n0.749518 0.747332 0.504829 Mn\n0.989732 0.252380 0.259941 Mn\n0.988586 0.256669 0.761971 Mn\n0.992671 0.749970 0.261696 Mn\n0.995798 0.749098 0.749437 Mn\n0.523837 0.255500 0.257513 Mn\n0.523085 0.252554 0.754978 Mn\n0.523195 0.752928 0.267324 Mn\n0.503845 0.747689 0.747759 Mn\n0.098614 0.770532 0.607829 O\n0.589107 0.254576 0.100822 O\n0.588898 0.246665 0.598597 O\n0.598323 0.749804 0.113386 O\n0.601398 0.761243 0.603543 O\n0.406114 0.202708 0.354438 O\n0.405766 0.207412 0.861928 O\n0.403945 0.713757 0.370352 O\n0.409097 0.730648 0.897526 O\n0.897426 0.243786 0.412022 O\n0.898759 0.242515 0.913459 O\n0.884196 0.737218 0.399829 O\n0.899086 0.734655 0.901802 O\n0.149644 0.248231 0.323500 O\n0.150713 0.250184 0.831167 O\n0.146357 0.747854 0.348578 O\n0.145057 0.737721 0.842696 O\n0.656507 0.219993 0.352201 O\n0.657414 0.221897 0.856298 O\n0.652894 0.715264 0.359058 O\n0.650406 0.729871 0.856127 O\n0.354843 0.763172 0.647670 O\n0.854623 0.271312 0.147544 O\n0.854855 0.277365 0.648506 O\n0.866744 0.771533 0.138483 O\n0.852070 0.769424 0.644706 O\n0.364788 0.513262 0.155073 O\n0.363266 0.495597 0.632744 O\n0.362715 0.004483 0.154789 O\n0.351814 0.993229 0.663567 O\n0.860585 0.484829 0.138183 O\n0.859231 0.482574 0.638696 O\n0.855290 0.982253 0.138069 O\n0.846420 0.977202 0.639081 O\n0.144060 0.007244 0.369989 O\n0.147188 0.996099 0.867736 O\n0.139224 0.504646 0.362370 O\n0.145500 0.524010 0.859157 O\n0.631937 0.025567 0.346724 O\n0.624178 0.029818 0.847729 O\n0.613128 0.523942 0.370184 O\n0.641642 0.516527 0.859101 O\n0.390608 0.515921 0.892313 O\n0.879194 0.009959 0.384562 O\n0.880172 0.010773 0.886394 O\n0.874722 0.512190 0.382111 O\n0.889221 0.513886 0.893169 O\n0.111897 0.484185 0.104139 O\n0.098679 0.476753 0.616502 O\n0.101565 0.979294 0.121489 O\n0.097468 0.978837 0.619994 O\n0.615550 0.499351 0.108508 O\n0.612616 0.492017 0.617090 O\n0.600179 0.999327 0.089104 O\n0.589830 0.996146 0.581347 O\n0.993269 0.376706 0.277559 O\n0.001666 0.379750 0.791071 O\n0.993182 0.872603 0.288226 O\n0.996000 0.869513 0.789003 O\n0.471450 0.374698 0.278260 O\n0.494106 0.374078 0.760139 O\n0.481496 0.873994 0.290623 O\n0.519599 0.871873 0.772390 O\n0.493230 0.626864 0.721919 O\n0.994911 0.127699 0.228739 O\n0.994768 0.131090 0.730081 O\n0.999498 0.627903 0.218902 O\n0.983706 0.624355 0.726790 O\n0.239099 0.125906 0.016591 O\n0.243229 0.126291 0.527340 O\n0.227156 0.649207 0.043599 O\n0.237540 0.623426 0.521586 O\n0.754409 0.126068 0.036935 O\n0.754918 0.122788 0.536921 O\n0.752395 0.625990 0.033710 O\n0.748686 0.626363 0.542297 O\n0.273602 0.368917 0.489657 O\n0.282360 0.353795 0.006940 O\n0.281988 0.879180 0.481562 O\n0.278910 0.869594 0.005613 O\n0.739010 0.376236 0.468977 O\n0.745531 0.376353 0.970337 O\n0.737837 0.872648 0.465096 O\n0.744211 0.873730 0.969144 O\n",
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"elements": [
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],
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"formula_full": "Sr12 Ca20 Mn32 O84",
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"updated_at": "2021-11-28T01:37:01.552000Z",
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},
{
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{
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{
"id": "mp-558968",
"created_at": "2022-09-04T14:41:50.062482Z",
"structure_string": "Mn8 P8 C48 S4 O32 F48\n1.0\n8.812323 0.000000 0.000000\n0.000000 12.617871 0.000000\n0.000000 0.000000 21.550448\nMn P C S O F\n8 8 48 4 32 48\ndirect\n0.724724 0.027162 0.406729 Mn\n0.241216 0.842536 0.658500 Mn\n0.275276 0.527162 0.593271 Mn\n0.775276 0.027162 0.906729 Mn\n0.741216 0.342536 0.841500 Mn\n0.758784 0.342536 0.341500 Mn\n0.224724 0.527162 0.093271 Mn\n0.258784 0.842536 0.158500 Mn\n0.744390 0.167107 0.977118 P\n0.762669 0.154869 0.323999 P\n0.737331 0.154869 0.823999 P\n0.755610 0.167107 0.477118 P\n0.237331 0.654869 0.676001 P\n0.244390 0.667107 0.522882 P\n0.262669 0.654869 0.176001 P\n0.255610 0.667107 0.022882 P\n0.557025 0.117738 0.779339 C\n0.952965 0.339564 0.834983 C\n0.452965 0.839564 0.665017 C\n0.804299 0.931766 0.970274 C\n0.695701 0.931766 0.470274 C\n0.300393 0.417395 0.649177 C\n0.750568 0.486366 0.355029 C\n0.442975 0.617738 0.220661 C\n0.942975 0.117738 0.279339 C\n0.374769 0.622721 0.742800 C\n0.625231 0.122721 0.257200 C\n0.210008 0.871477 0.740878 C\n0.966269 0.347322 0.360391 C\n0.869946 0.156323 0.050199 C\n0.199607 0.417395 0.149177 C\n0.516085 0.056800 0.405764 C\n0.547035 0.339564 0.334983 C\n0.125231 0.622721 0.242800 C\n0.369946 0.656323 0.449801 C\n0.699607 0.917395 0.350823 C\n0.551857 0.161753 0.019695 C\n0.130054 0.656323 0.949801 C\n0.249432 0.986366 0.644971 C\n0.051857 0.661753 0.480305 C\n0.195701 0.431766 0.029726 C\n0.033731 0.847322 0.639609 C\n0.431800 0.495090 0.091971 C\n0.568200 0.995090 0.908029 C\n0.057025 0.617738 0.720661 C\n0.710008 0.371477 0.759122 C\n0.800393 0.917395 0.850823 C\n0.448143 0.661753 0.980305 C\n0.016085 0.556800 0.094236 C\n0.250568 0.986366 0.144971 C\n0.630054 0.156323 0.550199 C\n0.983915 0.056800 0.905764 C\n0.304299 0.431766 0.529726 C\n0.749432 0.486366 0.855029 C\n0.466269 0.847322 0.139609 C\n0.047035 0.839564 0.165017 C\n0.948143 0.161753 0.519695 C\n0.874769 0.122721 0.757200 C\n0.533731 0.347322 0.860391 C\n0.789992 0.371477 0.259122 C\n0.483915 0.556800 0.594236 C\n0.289992 0.871477 0.240878 C\n0.068200 0.495090 0.591971 C\n0.931800 0.995090 0.408029 C\n0.722507 0.320406 0.452534 S\n0.777493 0.320406 0.952534 S\n0.222507 0.820406 0.047466 S\n0.277493 0.820406 0.547466 S\n0.416319 0.341634 0.332655 O\n0.583681 0.841634 0.667345 O\n0.311824 0.896048 0.291875 O\n0.613106 0.570842 0.593468 O\n0.556735 0.468070 0.090834 O\n0.908555 0.857699 0.625329 O\n0.916319 0.841634 0.167345 O\n0.188176 0.896048 0.791875 O\n0.811824 0.396048 0.208125 O\n0.091445 0.357699 0.374671 O\n0.443265 0.968070 0.909166 O\n0.186346 0.344274 0.180919 O\n0.753429 0.577511 0.860744 O\n0.246571 0.077511 0.139256 O\n0.822408 0.867741 0.007878 O\n0.083681 0.341634 0.832655 O\n0.113106 0.070842 0.906532 O\n0.177592 0.367741 0.992122 O\n0.813654 0.844274 0.819081 O\n0.886894 0.570842 0.093468 O\n0.056735 0.968070 0.409166 O\n0.313654 0.344274 0.680919 O\n0.943265 0.468070 0.590834 O\n0.322408 0.367741 0.492122 O\n0.386894 0.070842 0.406532 O\n0.677592 0.867741 0.507878 O\n0.688176 0.396048 0.708125 O\n0.746571 0.577511 0.360744 O\n0.408555 0.357699 0.874671 O\n0.686346 0.844274 0.319081 O\n0.591445 0.857699 0.125329 O\n0.253429 0.077511 0.639256 O\n0.483418 0.139428 0.532816 F\n0.983418 0.639428 0.967184 F\n0.020422 0.123364 0.779095 F\n0.479578 0.123364 0.279095 F\n0.458113 0.729911 0.931774 F\n0.044275 0.511286 0.731836 F\n0.367108 0.745217 0.414504 F\n0.432749 0.146075 0.813319 F\n0.440091 0.187231 0.978666 F\n0.059909 0.187231 0.478666 F\n0.369279 0.694481 0.789933 F\n0.046230 0.667185 0.776600 F\n0.172869 0.573419 0.913204 F\n0.041887 0.729911 0.431774 F\n0.630721 0.194481 0.210067 F\n0.850825 0.025494 0.731214 F\n0.327131 0.573419 0.413204 F\n0.149175 0.525494 0.268786 F\n0.953770 0.167185 0.223400 F\n0.520422 0.623364 0.720905 F\n0.940091 0.687231 0.521334 F\n0.632892 0.245217 0.585496 F\n0.021823 0.562386 0.458376 F\n0.559909 0.687231 0.021334 F\n0.955725 0.011286 0.268164 F\n0.521823 0.062386 0.041624 F\n0.867108 0.245217 0.085496 F\n0.516582 0.639428 0.467184 F\n0.478177 0.562386 0.958376 F\n0.649175 0.025494 0.231214 F\n0.978177 0.062386 0.541624 F\n0.869279 0.194481 0.710067 F\n0.453770 0.667185 0.276600 F\n0.827131 0.073419 0.086796 F\n0.672869 0.073419 0.586796 F\n0.541887 0.229911 0.068226 F\n0.979578 0.623364 0.220905 F\n0.130721 0.694481 0.289933 F\n0.350825 0.525494 0.768786 F\n0.932749 0.646075 0.686681 F\n0.544275 0.011286 0.768164 F\n0.546230 0.167185 0.723400 F\n0.067251 0.146075 0.313319 F\n0.016582 0.139428 0.032816 F\n0.132892 0.745217 0.914504 F\n0.958113 0.229911 0.568226 F\n0.567251 0.646075 0.186681 F\n0.455725 0.511286 0.231836 F\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Mn",
"P",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-Mn-O-P-S",
"density": 1.9513926684521299,
"density_atomic": 0.0617630767496389,
"volume": 2396.253680818537,
"volume_molar": 9.750389839565772,
"formula_full": "Mn8 P8 C48 S4 O32 F48",
"formula_reduced": "Mn2P2C12S(O2F3)4",
"formula_anonymous": "AB2C2D8E12F12",
"energy": -1008.59431615,
"energy_per_atom": -6.814826460472974,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -949.07831615,
"band_gap": 3.3186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.067000Z",
"spacegroup": 33
},
{
"id": "mp-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.898501707868287,
"density_atomic": 0.07690562307133553,
"volume": 1924.4366548167654,
"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
"formula_reduced": "SrCa7Ti2Mn6O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1174.63792823,
"energy_per_atom": -7.93674275831081,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1076.89792823,
"band_gap": 0.0780999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
},
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O84\n1.0\n10.996254 -0.053083 -0.115032\n-0.070716 15.514679 -0.003859\n-0.111427 -0.001126 10.990452\nSr Ca Mn Cr O\n4 28 24 8 84\ndirect\n0.000213 0.114537 0.503938 Sr\n0.509501 0.384950 0.986207 Sr\n0.238062 0.386667 0.246079 Sr\n0.228677 0.119931 0.238379 Sr\n0.995360 0.108129 0.004043 Ca\n0.008927 0.624367 0.509488 Ca\n0.014145 0.622398 0.991874 Ca\n0.545287 0.126198 0.479110 Ca\n0.546382 0.128934 0.986806 Ca\n0.530321 0.630079 0.511118 Ca\n0.532893 0.621781 0.974240 Ca\n0.502161 0.380779 0.515551 Ca\n0.517682 0.859892 0.986296 Ca\n0.494298 0.866994 0.510269 Ca\n0.963692 0.388221 0.006335 Ca\n0.957711 0.387989 0.500225 Ca\n0.956150 0.879762 0.999143 Ca\n0.968794 0.871622 0.508942 Ca\n0.232959 0.405351 0.760143 Ca\n0.226889 0.887789 0.271525 Ca\n0.218869 0.871663 0.737490 Ca\n0.752852 0.383080 0.250693 Ca\n0.734191 0.385368 0.749137 Ca\n0.763484 0.869433 0.256665 Ca\n0.739666 0.865622 0.750154 Ca\n0.222704 0.109704 0.741035 Ca\n0.236942 0.625918 0.260654 Ca\n0.267596 0.630349 0.737973 Ca\n0.776812 0.118011 0.251678 Ca\n0.781822 0.118014 0.753027 Ca\n0.781696 0.621470 0.252596 Ca\n0.772248 0.623286 0.756807 Ca\n0.001737 0.502230 0.251225 Mn\n0.995484 0.500467 0.754063 Mn\n0.507132 0.982541 0.233418 Mn\n0.507870 0.990574 0.736953 Mn\n0.507540 0.496456 0.245273 Mn\n0.496044 0.503131 0.746259 Mn\n0.251432 0.520755 0.007778 Mn\n0.236374 0.497952 0.510071 Mn\n0.742974 0.999602 0.996871 Mn\n0.744831 0.997407 0.497200 Mn\n0.752177 0.504122 0.999746 Mn\n0.744641 0.504789 0.501184 Mn\n0.258893 0.755721 0.974122 Mn\n0.249558 0.751816 0.498126 Mn\n0.756197 0.249568 0.003205 Mn\n0.750716 0.249954 0.502358 Mn\n0.753828 0.745979 0.000045 Mn\n0.753550 0.746267 0.505232 Mn\n0.997674 0.750558 0.261390 Mn\n0.997083 0.750026 0.748981 Mn\n0.515398 0.258010 0.257271 Mn\n0.516233 0.248220 0.748860 Mn\n0.520836 0.748619 0.263284 Mn\n0.503315 0.747483 0.748195 Mn\n0.994049 0.996449 0.252115 Cr\n0.994981 0.993564 0.754275 Cr\n0.238666 0.992149 0.012034 Cr\n0.239384 0.998227 0.516979 Cr\n0.266779 0.233326 0.940513 Cr\n0.269481 0.241256 0.459157 Cr\n0.982961 0.253720 0.265537 Cr\n0.988277 0.256681 0.768370 Cr\n0.099402 0.770265 0.607418 O\n0.590068 0.254927 0.095302 O\n0.587587 0.252790 0.587317 O\n0.596181 0.754071 0.108689 O\n0.603879 0.763049 0.604447 O\n0.395476 0.192841 0.359375 O\n0.394670 0.185145 0.854198 O\n0.406402 0.696228 0.359775 O\n0.409591 0.730226 0.897359 O\n0.905087 0.243023 0.416038 O\n0.920302 0.237008 0.923507 O\n0.893502 0.730523 0.406599 O\n0.897480 0.732872 0.900655 O\n0.152204 0.248559 0.332158 O\n0.172402 0.252707 0.806689 O\n0.158993 0.749563 0.335985 O\n0.144948 0.735269 0.847104 O\n0.660557 0.223751 0.353679 O\n0.661890 0.226241 0.855045 O\n0.658000 0.720991 0.355572 O\n0.649480 0.727552 0.855286 O\n0.357061 0.766743 0.643544 O\n0.853710 0.278002 0.148654 O\n0.858432 0.279145 0.650882 O\n0.865856 0.770097 0.140780 O\n0.853473 0.770634 0.646950 O\n0.359879 0.517533 0.158609 O\n0.353238 0.494438 0.639129 O\n0.352151 0.002535 0.161619 O\n0.349484 0.996415 0.669274 O\n0.859627 0.485606 0.144059 O\n0.855008 0.480203 0.645917 O\n0.845876 0.978170 0.139968 O\n0.845133 0.977342 0.643475 O\n0.144874 0.009898 0.364215 O\n0.149337 0.003098 0.860699 O\n0.149174 0.510525 0.357152 O\n0.147529 0.527308 0.859313 O\n0.629991 0.024019 0.344913 O\n0.630799 0.030691 0.847199 O\n0.624808 0.530852 0.362555 O\n0.640916 0.516204 0.857802 O\n0.387395 0.512884 0.898150 O\n0.879216 0.012842 0.388100 O\n0.884025 0.011647 0.894790 O\n0.891373 0.519729 0.388929 O\n0.892660 0.518466 0.896050 O\n0.110825 0.482712 0.103897 O\n0.096564 0.475090 0.616657 O\n0.099568 0.974241 0.108443 O\n0.101196 0.975211 0.612209 O\n0.614551 0.493807 0.109252 O\n0.602542 0.490064 0.609575 O\n0.589718 0.992177 0.081041 O\n0.589394 0.994452 0.582298 O\n0.002289 0.380679 0.285446 O\n0.015635 0.380815 0.801410 O\n0.998884 0.872084 0.290915 O\n0.003160 0.870096 0.793474 O\n0.472191 0.381519 0.297763 O\n0.489553 0.375060 0.759843 O\n0.477425 0.869537 0.293076 O\n0.518730 0.871969 0.780261 O\n0.487458 0.626404 0.719400 O\n0.993850 0.128512 0.217232 O\n0.000891 0.127773 0.730273 O\n0.005896 0.628401 0.215299 O\n0.985659 0.624888 0.715758 O\n0.218397 0.134829 0.016437 O\n0.238378 0.131414 0.537148 O\n0.225927 0.654606 0.054747 O\n0.229856 0.626232 0.523692 O\n0.753598 0.124116 0.038439 O\n0.754103 0.123878 0.539018 O\n0.748250 0.625510 0.037306 O\n0.746380 0.625621 0.545394 O\n0.280950 0.359562 0.499190 O\n0.290889 0.327526 0.024566 O\n0.283489 0.880722 0.473258 O\n0.295214 0.875887 0.988999 O\n0.738198 0.379370 0.464470 O\n0.748675 0.377309 0.966056 O\n0.743886 0.871566 0.464786 O\n0.739328 0.872403 0.965955 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.031044309934764,
"density_atomic": 0.07894311207434326,
"volume": 1874.7677423791406,
"volume_molar": 7.628456241158514,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O84",
"formula_reduced": "SrCa7Mn6Cr2O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1151.13187198,
"energy_per_atom": -7.777918053918919,
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"formation_energy": null,
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"energy_uncorrected": -1037.39987198,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 111.9999963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.329000Z",
"spacegroup": 1
},
{
"id": "mp-683793",
"created_at": "2022-09-04T14:46:26.760808Z",
"structure_string": "Fe16 Te8 Mo4 C56 S8 O56\n1.0\n11.737259 0.000000 0.000000\n0.000000 14.574568 0.000000\n0.000000 0.000000 15.603315\nFe Te Mo C S O\n16 8 4 56 8 56\ndirect\n0.435546 0.009223 0.404522 Fe\n0.838440 0.903903 0.530425 Fe\n0.564454 0.990777 0.904522 Fe\n0.338440 0.596097 0.030425 Fe\n0.751875 0.870513 0.309872 Fe\n0.929852 0.736863 0.927398 Fe\n0.429852 0.763137 0.427398 Fe\n0.248125 0.129487 0.809872 Fe\n0.251875 0.629487 0.809872 Fe\n0.935546 0.490777 0.904522 Fe\n0.661560 0.403903 0.530425 Fe\n0.070148 0.263137 0.427398 Fe\n0.748125 0.370513 0.309872 Fe\n0.570148 0.236863 0.927398 Fe\n0.064454 0.509223 0.404522 Fe\n0.161560 0.096097 0.030425 Fe\n0.776286 0.762332 0.441544 Te\n0.723714 0.262332 0.441544 Te\n0.223714 0.237668 0.941544 Te\n0.997789 0.373615 0.310666 Te\n0.502211 0.873615 0.310666 Te\n0.497789 0.126385 0.810666 Te\n0.002211 0.626385 0.810666 Te\n0.276286 0.737668 0.941544 Te\n0.106831 0.608772 0.974552 Mo\n0.393169 0.108772 0.974552 Mo\n0.893169 0.391228 0.474552 Mo\n0.606831 0.891228 0.474552 Mo\n0.097973 0.131778 0.798140 C\n0.156779 0.991223 0.090426 C\n0.197714 0.513359 0.351127 C\n0.802286 0.486641 0.851127 C\n0.014864 0.097315 0.002109 C\n0.224490 0.724857 0.738337 C\n0.092745 0.193951 0.520626 C\n0.765544 0.455781 0.227448 C\n0.904781 0.403814 0.982008 C\n0.207085 0.254378 0.380388 C\n0.724490 0.775143 0.238337 C\n0.985918 0.586682 0.337581 C\n0.514082 0.086682 0.337581 C\n0.402411 0.998497 0.051680 C\n0.147343 0.166251 0.123845 C\n0.647343 0.333749 0.623845 C\n0.902027 0.868222 0.298140 C\n0.907255 0.806049 0.020626 C\n0.898980 0.317594 0.584312 C\n0.497263 0.670269 0.371432 C\n0.843221 0.008777 0.590426 C\n0.002737 0.170269 0.371432 C\n0.275510 0.224857 0.738337 C\n0.775510 0.275143 0.238337 C\n0.592745 0.306049 0.020626 C\n0.407255 0.693951 0.520626 C\n0.485136 0.597315 0.002109 C\n0.402027 0.631778 0.798140 C\n0.292915 0.754378 0.380388 C\n0.343221 0.491223 0.090426 C\n0.398980 0.182406 0.084312 C\n0.985136 0.902685 0.502109 C\n0.597973 0.368222 0.298140 C\n0.792915 0.745622 0.880388 C\n0.265544 0.044219 0.727448 C\n0.234456 0.544219 0.727448 C\n0.514864 0.402685 0.502109 C\n0.595219 0.903814 0.982008 C\n0.697714 0.986641 0.851127 C\n0.734456 0.955781 0.227448 C\n0.485918 0.913318 0.837581 C\n0.352657 0.666251 0.123845 C\n0.502737 0.329731 0.871432 C\n0.997263 0.829731 0.871432 C\n0.101020 0.682406 0.084312 C\n0.302286 0.013359 0.351127 C\n0.656779 0.508777 0.590426 C\n0.902411 0.501503 0.551680 C\n0.597589 0.001503 0.551680 C\n0.852657 0.833749 0.623845 C\n0.707085 0.245622 0.880388 C\n0.097589 0.498497 0.051680 C\n0.404781 0.096186 0.482008 C\n0.095219 0.596186 0.482008 C\n0.014082 0.413318 0.837581 C\n0.601020 0.817594 0.584312 C\n0.598723 0.105002 0.999335 S\n0.901277 0.605002 0.999335 S\n0.765518 0.979528 0.415222 S\n0.265518 0.520472 0.915222 S\n0.734482 0.479528 0.415222 S\n0.234482 0.020472 0.915222 S\n0.401277 0.894998 0.499335 S\n0.098723 0.394998 0.499335 S\n0.593064 0.778648 0.649070 O\n0.882373 0.346229 0.030511 O\n0.785383 0.980925 0.817005 O\n0.093064 0.721352 0.149070 O\n0.906936 0.278648 0.649070 O\n0.617627 0.846229 0.030511 O\n0.999563 0.870060 0.288139 O\n0.418388 0.402913 0.486022 O\n0.285383 0.519075 0.317005 O\n0.297629 0.247496 0.351145 O\n0.903749 0.562052 0.600548 O\n0.202371 0.747496 0.351145 O\n0.711288 0.714306 0.191840 O\n0.849955 0.077096 0.627857 O\n0.864251 0.788962 0.684635 O\n0.288712 0.285694 0.691840 O\n0.214617 0.019075 0.317005 O\n0.135749 0.211038 0.184635 O\n0.563213 0.135700 0.292060 O\n0.499563 0.629940 0.788139 O\n0.117627 0.653771 0.530511 O\n0.462011 0.389094 0.832373 O\n0.596251 0.062052 0.600548 O\n0.349955 0.422904 0.127857 O\n0.650045 0.577096 0.627857 O\n0.537989 0.610906 0.332373 O\n0.150045 0.922904 0.127857 O\n0.767702 0.509348 0.172904 O\n0.635749 0.288962 0.684635 O\n0.081612 0.902913 0.486022 O\n0.267702 0.990652 0.672904 O\n0.037989 0.889094 0.832373 O\n0.403749 0.937948 0.100548 O\n0.500437 0.370060 0.288139 O\n0.702371 0.752504 0.851145 O\n0.581612 0.597087 0.986022 O\n0.609472 0.353557 0.079017 O\n0.918388 0.097087 0.986022 O\n0.000437 0.129940 0.788139 O\n0.406936 0.221352 0.149070 O\n0.211288 0.785694 0.691840 O\n0.063213 0.364300 0.792060 O\n0.788712 0.214306 0.191840 O\n0.797629 0.252504 0.851145 O\n0.936787 0.635700 0.292060 O\n0.382373 0.153771 0.530511 O\n0.096251 0.437948 0.100548 O\n0.732298 0.009348 0.172904 O\n0.962011 0.110906 0.332373 O\n0.890528 0.853557 0.079017 O\n0.390528 0.646443 0.579017 O\n0.714617 0.480925 0.817005 O\n0.109472 0.146443 0.579017 O\n0.364251 0.711038 0.184635 O\n0.232298 0.490652 0.672904 O\n0.436787 0.864300 0.792060 O\n",
"nsites": 148,
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"elements": [
"Fe",
"Te",
"Mo",
"C",
"S",
"O"
],
"chemical_system": "C-Fe-Mo-O-S-Te",
"density": 2.5650782625449664,
"density_atomic": 0.0554475626614279,
"volume": 2669.188561158455,
"volume_molar": 10.860965696133842,
"formula_full": "Fe16 Te8 Mo4 C56 S8 O56",
"formula_reduced": "Fe4Te2MoC14(SO7)2",
"formula_anonymous": "AB2C2D4E14F14",
"energy": -1114.41383654,
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"updated_at": "2021-11-28T01:37:36.512000Z",
"spacegroup": 33
}
]
}