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{
"count": 146323,
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"results": [
{
"id": "mp-1247704",
"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
"energy_per_atom": -7.773812057837839,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9992381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-686434",
"created_at": "2022-09-04T14:41:22.122498Z",
"structure_string": "Ca20 Mg20 P20 O84 F16\n1.0\n4.424246 3.284938 0.000000\n-4.424246 3.284938 0.000000\n0.000000 0.735898 65.318276\nCa Mg P O F\n20 20 20 84 16\ndirect\n0.137764 0.059775 0.899727 Ca\n0.740787 0.659203 0.799998 Ca\n0.338600 0.261258 0.699949 Ca\n0.938613 0.861418 0.599998 Ca\n0.538580 0.461420 0.500000 Ca\n0.262225 0.540224 0.850280 Ca\n0.138582 0.061387 0.400002 Ca\n0.859740 0.137580 0.749672 Ca\n0.738742 0.661400 0.300051 Ca\n0.461385 0.738581 0.649992 Ca\n0.340797 0.259213 0.200002 Ca\n0.061443 0.338600 0.549996 Ca\n0.940225 0.862236 0.100273 Ca\n0.661400 0.938557 0.450004 Ca\n0.539260 0.460740 0.000000 Ca\n0.261419 0.538615 0.350008 Ca\n0.862420 0.140260 0.250328 Ca\n0.459776 0.737775 0.149720 Ca\n0.059282 0.341065 0.050044 Ca\n0.658935 0.940718 0.949956 Ca\n0.699963 0.300025 0.874999 Mg\n0.497596 0.097886 0.825489 Mg\n0.301971 0.902363 0.774472 Mg\n0.099582 0.699183 0.724849 Mg\n0.899872 0.499943 0.674959 Mg\n0.700007 0.299954 0.624993 Mg\n0.499965 0.099979 0.574997 Mg\n0.299988 0.899975 0.524998 Mg\n0.100025 0.700012 0.475002 Mg\n0.900021 0.500035 0.425003 Mg\n0.700046 0.299993 0.375007 Mg\n0.500057 0.100128 0.325041 Mg\n0.300817 0.900418 0.275151 Mg\n0.097637 0.698029 0.225528 Mg\n0.902114 0.502404 0.174511 Mg\n0.699975 0.300037 0.125001 Mg\n0.498040 0.097650 0.075509 Mg\n0.302733 0.902745 0.024618 Mg\n0.097255 0.697267 0.975382 Mg\n0.902350 0.501960 0.924491 Mg\n0.920431 0.878146 0.850307 P\n0.521459 0.479395 0.749628 P\n0.121119 0.078874 0.649988 P\n0.721109 0.678869 0.549969 P\n0.479541 0.721798 0.899687 P\n0.321131 0.278891 0.450031 P\n0.079307 0.320688 0.799994 P\n0.921126 0.878881 0.350012 P\n0.678457 0.920829 0.699908 P\n0.520605 0.478541 0.250372 P\n0.278886 0.521127 0.599980 P\n0.121854 0.079569 0.149693 P\n0.878898 0.121102 0.500000 P\n0.721056 0.679510 0.050055 P\n0.478873 0.721114 0.400020 P\n0.320490 0.278944 0.949945 P\n0.079171 0.321543 0.300092 P\n0.679312 0.920693 0.200006 P\n0.278202 0.520459 0.100313 P\n0.879003 0.120997 0.000000 P\n0.268795 0.723213 0.915766 O\n0.976760 0.136063 0.861753 O\n0.864827 0.319874 0.815802 O\n0.925337 0.666471 0.866115 O\n0.661930 0.822938 0.839135 O\n0.576815 0.737950 0.760813 O\n0.465802 0.922120 0.715777 O\n0.486814 0.913132 0.799987 O\n0.523049 0.268687 0.765711 O\n0.263502 0.422935 0.738208 O\n0.738117 0.777139 0.910857 O\n0.175521 0.335698 0.661571 O\n0.474597 0.933591 0.883891 O\n0.066296 0.522454 0.615846 O\n0.122446 0.866340 0.665840 O\n0.423201 0.464053 0.888254 O\n0.864305 0.024449 0.638407 O\n0.334695 0.378372 0.811702 O\n0.775517 0.935781 0.561592 O\n0.080065 0.535251 0.784196 O\n0.131228 0.876782 0.834244 O\n0.666301 0.122470 0.515843 O\n0.722465 0.466220 0.565851 O\n0.021606 0.065330 0.788279 O\n0.464394 0.624488 0.538420 O\n0.935333 0.975191 0.711540 O\n0.375512 0.535606 0.461580 O\n0.677306 0.133471 0.684110 O\n0.732987 0.474294 0.733821 O\n0.266456 0.722499 0.415837 O\n0.322517 0.066460 0.465834 O\n0.624239 0.664238 0.688364 O\n0.064219 0.224483 0.438408 O\n0.535755 0.575488 0.611590 O\n0.975551 0.135695 0.361593 O\n0.277501 0.733544 0.584163 O\n0.333665 0.077453 0.634151 O\n0.866529 0.322694 0.315890 O\n0.922547 0.666335 0.365849 O\n0.224498 0.264336 0.588416 O\n0.664302 0.824479 0.338429 O\n0.135689 0.175512 0.511587 O\n0.577065 0.736498 0.261792 O\n0.877530 0.333699 0.484157 O\n0.933540 0.677483 0.534166 O\n0.464749 0.919935 0.215804 O\n0.525706 0.267013 0.266179 O\n0.824488 0.864311 0.488413 O\n0.262050 0.423185 0.239187 O\n0.735664 0.775502 0.411584 O\n0.177062 0.338070 0.160865 O\n0.477546 0.933704 0.384154 O\n0.533780 0.277535 0.434149 O\n0.066409 0.525403 0.116109 O\n0.086868 0.513186 0.200013 O\n0.123218 0.868772 0.165756 O\n0.424512 0.464245 0.388410 O\n0.863937 0.023240 0.138247 O\n0.335762 0.375761 0.311636 O\n0.778721 0.934849 0.061748 O\n0.077880 0.534198 0.284223 O\n0.133660 0.877554 0.334160 O\n0.669235 0.126379 0.016051 O\n0.720087 0.464956 0.065854 O\n0.024809 0.064667 0.288460 O\n0.465778 0.621918 0.038325 O\n0.934670 0.978394 0.211721 O\n0.378082 0.534222 0.961675 O\n0.680126 0.135173 0.184198 O\n0.731313 0.476951 0.234289 O\n0.319703 0.064305 0.965744 O\n0.621628 0.665305 0.188298 O\n0.065151 0.221279 0.938252 O\n0.535947 0.576799 0.111746 O\n0.276787 0.731205 0.084234 O\n0.313093 0.086942 0.050058 O\n0.333529 0.074663 0.133885 O\n0.222861 0.261883 0.089143 O\n0.138699 0.178486 0.011013 O\n0.873621 0.330765 0.983949 O\n0.913058 0.686907 0.949942 O\n0.935695 0.680297 0.034256 O\n0.821514 0.861301 0.988987 O\n0.535044 0.279913 0.934146 O\n0.884926 0.312748 0.899866 F\n0.515057 0.287154 0.850098 F\n0.085348 0.514630 0.699922 F\n0.113113 0.884822 0.749827 F\n0.685166 0.114814 0.599994 F\n0.714768 0.485203 0.649979 F\n0.285208 0.714792 0.500000 F\n0.314794 0.085151 0.549992 F\n0.885186 0.314834 0.400006 F\n0.914849 0.685206 0.450008 F\n0.485370 0.914652 0.300078 F\n0.514797 0.285232 0.350021 F\n0.115178 0.886887 0.250173 F\n0.687252 0.115074 0.100134 F\n0.712846 0.484943 0.149902 F\n0.286560 0.713440 0.000000 F\n",
"nsites": 160,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.1093155052712667,
"density_atomic": 0.08427307276844648,
"volume": 1898.5898430406728,
"volume_molar": 7.145984550185774,
"formula_full": "Ca20 Mg20 P20 O84 F16",
"formula_reduced": "Ca5Mg5P5O21F4",
"formula_anonymous": "A4B5C5D5E21",
"energy": -1150.76700894,
"energy_per_atom": -7.192293805875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1085.66700894,
"band_gap": 0.8222,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001683,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.984000Z",
"spacegroup": 5
},
{
"id": "mp-1247588",
"created_at": "2022-09-04T14:43:05.695328Z",
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0.732592 O\n0.687771 0.096276 0.261927 O\n0.764622 0.527394 0.811133 O\n0.096276 0.408505 0.761927 O\n0.970312 0.739702 0.721492 O\n0.426222 0.565448 0.806749 O\n0.384065 0.858127 0.498131 O\n0.635153 0.562183 0.737806 O\n0.364847 0.437817 0.237806 O\n0.988067 0.666490 0.988800 O\n0.267475 0.537680 0.702988 O\n0.398858 0.103174 0.232592 O\n0.903857 0.805323 0.171223 O\n0.858127 0.474062 0.998131 O\n0.394675 0.793718 0.209999 O\n0.270205 0.732525 0.702988 O\n0.437817 0.072970 0.737806 O\n0.235223 0.264928 0.260162 O\n0.600957 0.394675 0.709999 O\n0.098534 0.903857 0.671223 O\n0.537680 0.270205 0.202988 O\n0.361123 0.930731 0.218684 O\n0.264928 0.029705 0.760162 O\n0.064664 0.127516 0.268286 O\n0.260298 0.230610 0.721492 O\n0.569607 0.638877 0.218684 O\n0.638877 0.069269 0.718684 O\n0.029705 0.764777 0.260162 O\n0.903724 0.591495 0.261927 O\n0.858845 0.812756 0.478111 O\n0.896826 0.295683 0.232592 O\n0.462320 0.729795 0.702988 O\n0.072970 0.635153 0.237806 O\n0.201475 0.717168 0.999649 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O\n0.573778 0.434552 0.306749 O\n0.430393 0.361123 0.718684 O\n0.793718 0.399043 0.709999 O\n0.872484 0.937148 0.268286 O\n0.312229 0.903724 0.761927 O\n0.798525 0.282832 0.499649 O\n0.935336 0.872484 0.768286 O\n0.069269 0.430393 0.218684 O\n0.046089 0.858845 0.978111 O\n",
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"elements": [
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],
"chemical_system": "Al-Ge-K-O",
"density": 3.068233214818481,
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"updated_at": "2021-11-28T01:37:42.349000Z",
"spacegroup": 173
},
{
"id": "mp-1247587",
"created_at": "2022-09-04T14:39:30.944774Z",
"structure_string": "Ca32 Mn28 Al4 O86\n1.0\n10.911723 0.007775 -0.129883\n0.012576 15.271223 -0.017575\n-0.126543 -0.011493 10.839343\nCa Mn Al O\n32 28 4 86\ndirect\n0.002006 0.113506 0.503582 Ca\n0.008928 0.113458 0.007899 Ca\n0.008480 0.623483 0.505951 Ca\n0.015742 0.619715 0.993654 Ca\n0.538320 0.125133 0.496305 Ca\n0.529811 0.123797 -0.000021 Ca\n0.529959 0.634995 0.484714 Ca\n0.539435 0.630406 0.987132 Ca\n0.498997 0.358965 0.999894 Ca\n0.510514 0.360201 0.489527 Ca\n0.499623 0.889430 0.985502 Ca\n0.479247 0.878330 0.517737 Ca\n0.961484 0.379702 0.007748 Ca\n0.961455 0.384796 0.502309 Ca\n0.969587 0.881609 0.999416 Ca\n0.971069 0.871925 0.506865 Ca\n0.232629 0.374915 0.249550 Ca\n0.231704 0.392262 0.765787 Ca\n0.237651 0.892970 0.258665 Ca\n0.228482 0.875220 0.743968 Ca\n0.735260 0.362785 0.244205 Ca\n0.743013 0.364677 0.754491 Ca\n0.750826 0.884189 0.251136 Ca\n0.723922 0.879764 0.741485 Ca\n0.259714 0.129109 0.230277 Ca\n0.263558 0.117119 0.762531 Ca\n0.233268 0.617529 0.266243 Ca\n0.229704 0.634781 0.725526 Ca\n0.769419 0.120031 0.258155 Ca\n0.777766 0.122295 0.757436 Ca\n0.786180 0.623820 0.254848 Ca\n0.777524 0.626496 0.756584 Ca\n0.006314 0.002818 0.252068 Mn\n0.998974 0.997843 0.750708 Mn\n0.995274 0.491587 0.254215 Mn\n0.992802 0.496706 0.754096 Mn\n0.495093 0.005882 0.746298 Mn\n0.509813 0.489716 0.233645 Mn\n0.506324 0.489337 0.730818 Mn\n0.252352 0.998521 0.001123 Mn\n0.243793 0.500344 0.017885 Mn\n0.242547 0.494554 0.513707 Mn\n0.750819 0.000000 0.997707 Mn\n0.747100 0.999143 0.500016 Mn\n0.745430 0.501811 0.997807 Mn\n0.743244 0.502650 0.495849 Mn\n0.252576 0.243298 0.477959 Mn\n0.269536 0.736152 0.971277 Mn\n0.249207 0.754011 0.487113 Mn\n0.759793 0.244432 0.006643 Mn\n0.755649 0.248669 0.505238 Mn\n0.750426 0.752084 0.998563 Mn\n0.751316 0.748741 0.502652 Mn\n0.006029 0.250088 0.763360 Mn\n0.996923 0.753911 0.258209 Mn\n0.993043 0.752539 0.750776 Mn\n0.499605 0.242899 0.249821 Mn\n0.511200 0.243953 0.756448 Mn\n0.517563 0.766278 0.258169 Mn\n0.499228 0.750615 0.743557 Mn\n0.512726 0.000137 0.232073 Al\n0.227294 0.999532 0.516683 Al\n0.273561 0.251047 0.978972 Al\n0.984823 0.247027 0.272855 Al\n0.101779 0.764474 0.611910 O\n0.609102 0.260943 0.113032 O\n0.614143 0.267853 0.613781 O\n0.587616 0.767637 0.097655 O\n0.596274 0.760650 0.596353 O\n0.408841 0.225782 0.402195 O\n0.409270 0.227274 0.895400 O\n0.400640 0.709697 0.350278 O\n0.395827 0.692686 0.862554 O\n0.897119 0.231418 0.408637 O\n0.904793 0.232179 0.911621 O\n0.894812 0.732264 0.406886 O\n0.892817 0.730929 0.901443 O\n0.144160 0.241355 0.335649 O\n0.173145 0.248417 0.824361 O\n0.158754 0.748951 0.328355 O\n0.130686 0.731396 0.863591 O\n0.649366 0.227727 0.358004 O\n0.660876 0.228417 0.862604 O\n0.654251 0.722901 0.349936 O\n0.641043 0.726435 0.850739 O\n0.355003 0.265773 0.144810 O\n0.354933 0.758004 0.635630 O\n0.871043 0.268560 0.148413 O\n0.870557 0.274552 0.642645 O\n0.860242 0.775760 0.141765 O\n0.846742 0.771735 0.650749 O\n0.349785 0.496603 0.170563 O\n0.348620 0.508926 0.663557 O\n0.359468 0.991960 0.147218 O\n0.351274 0.987464 0.634093 O\n0.847776 0.480087 0.153305 O\n0.845074 0.477551 0.648489 O\n0.862456 0.980723 0.136229 O\n0.852866 0.979686 0.645118 O\n0.163587 0.021942 0.361384 O\n0.147306 0.008644 0.851951 O\n0.154775 0.495749 0.360379 O\n0.155699 0.521917 0.864388 O\n0.632691 0.020594 0.359349 O\n0.639227 0.025510 0.852975 O\n0.630845 0.532133 0.342236 O\n0.629156 0.527860 0.840597 O\n0.395597 0.022782 0.894053 O\n0.886672 0.014439 0.390311 O\n0.892881 0.017716 0.891698 O\n0.893646 0.518350 0.399690 O\n0.890791 0.516156 0.900167 O\n0.095693 0.472889 0.115926 O\n0.095680 0.477670 0.617281 O\n0.112044 0.977904 0.103730 O\n0.095354 0.978031 0.606854 O\n0.587472 0.492613 0.078826 O\n0.585413 0.493070 0.576313 O\n0.615059 0.981247 0.106415 O\n0.600345 0.986275 0.604339 O\n0.003722 0.369797 0.288091 O\n0.010432 0.374936 0.796544 O\n0.011119 0.878853 0.287226 O\n0.008468 0.875068 0.790500 O\n0.508468 0.370536 0.283675 O\n0.483015 0.371467 0.781810 O\n0.482163 0.888638 0.293060 O\n0.501944 0.881221 0.774691 O\n0.484840 0.120105 0.221591 O\n0.474860 0.130587 0.699003 O\n0.994689 0.127948 0.221465 O\n0.998772 0.125946 0.717920 O\n0.007162 0.626734 0.218570 O\n0.991980 0.624089 0.717651 O\n0.212068 0.148091 0.026874 O\n0.224847 0.131420 0.542873 O\n0.242097 0.628361 0.051734 O\n0.233583 0.622955 0.504614 O\n0.749090 0.122038 0.043972 O\n0.751324 0.124790 0.542620 O\n0.744254 0.628471 0.040535 O\n0.742990 0.625474 0.542141 O\n0.284776 0.366171 0.508666 O\n0.271895 0.375786 0.978655 O\n0.266101 0.880935 0.468705 O\n0.288495 0.855692 0.979513 O\n0.744537 0.376175 0.459875 O\n0.746252 0.373437 0.969573 O\n0.750241 0.873541 0.463940 O\n0.749533 0.876375 0.955823 O\n",
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],
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"formula_full": "Ca32 Mn28 Al4 O86",
"formula_reduced": "Ca16Mn14Al2O43",
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"updated_at": "2021-11-28T01:34:25.829000Z",
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{
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"created_at": "2022-09-04T14:42:24.707332Z",
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"updated_at": "2021-11-28T01:35:46.126000Z",
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},
{
"id": "mp-1077704",
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],
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"formula_full": "K20 Na12 Ta12 Nb20 O80",
"formula_reduced": "K5Na3Ta3Nb5O20",
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},
{
"id": "mp-1076759",
"created_at": "2022-09-04T14:45:36.947014Z",
"structure_string": "La16 Sm16 Co32 O80\n1.0\n-0.002196 -0.000614 10.838647\n11.550995 -0.004700 -0.002433\n-5.780748 15.513634 -5.418796\nLa Sm Co O\n16 16 32 80\ndirect\n0.306999 0.065195 0.609385 La\n0.308786 0.568169 0.612200 La\n0.805643 0.065877 0.610129 La\n0.806109 0.567766 0.612589 La\n0.195355 0.433288 0.387373 La\n0.193986 0.437015 0.891062 La\n0.694218 0.433205 0.387584 La\n0.690949 0.931465 0.386194 La\n0.056826 0.293802 0.610424 La\n0.054922 0.795584 0.611709 La\n0.557834 0.295557 0.612339 La\n0.443547 0.203762 0.386628 La\n0.447013 0.205936 0.890099 La\n0.945059 0.204135 0.386379 La\n0.944035 0.205210 0.890116 La\n0.945106 0.706038 0.387381 La\n0.301033 0.068093 0.107956 Sm\n0.302375 0.568745 0.111774 Sm\n0.800362 0.065855 0.106833 Sm\n0.801469 0.568341 0.108587 Sm\n0.195356 0.929941 0.388525 Sm\n0.193576 0.931964 0.892896 Sm\n0.695181 0.435487 0.892227 Sm\n0.692550 0.930249 0.890594 Sm\n0.051615 0.291010 0.109181 Sm\n0.049553 0.792011 0.109695 Sm\n0.551521 0.291447 0.108807 Sm\n0.551344 0.790477 0.107904 Sm\n0.554019 0.791173 0.608955 Sm\n0.443679 0.709330 0.390779 Sm\n0.445775 0.710290 0.893285 Sm\n0.941554 0.711162 0.894051 Sm\n0.004834 0.999543 0.001473 Co\n0.004481 0.999329 0.497955 Co\n0.005737 0.501679 0.002222 Co\n0.004986 0.499746 0.499616 Co\n0.506062 0.999620 0.001315 Co\n0.504621 0.999133 0.499476 Co\n0.506421 0.501308 0.001844 Co\n0.504427 0.500004 0.498726 Co\n0.256307 0.251854 0.002161 Co\n0.254898 0.248422 0.498394 Co\n0.255632 0.751608 0.002196 Co\n0.255104 0.749439 0.499344 Co\n0.756127 0.250999 0.001687 Co\n0.754379 0.250023 0.499284 Co\n0.754184 0.749487 0.000706 Co\n0.753832 0.749418 0.499077 Co\n0.105022 0.089662 0.246687 Co\n0.109661 0.092585 0.752589 Co\n0.106872 0.593534 0.246678 Co\n0.108651 0.597920 0.753366 Co\n0.604432 0.090662 0.245517 Co\n0.608750 0.091629 0.751668 Co\n0.602643 0.592264 0.246461 Co\n0.608898 0.597755 0.753379 Co\n0.355230 0.407095 0.246941 Co\n0.361093 0.409738 0.752603 Co\n0.353214 0.903436 0.247141 Co\n0.360262 0.904933 0.752703 Co\n0.854914 0.404818 0.245516 Co\n0.857144 0.410509 0.753484 Co\n0.856685 0.904433 0.246074 Co\n0.855557 0.904650 0.752572 Co\n0.118961 0.114640 0.478693 O\n0.119496 0.118040 0.983450 O\n0.119016 0.618829 0.482138 O\n0.114579 0.622824 0.982048 O\n0.617907 0.118237 0.481862 O\n0.619455 0.117112 0.982475 O\n0.614744 0.621317 0.480794 O\n0.618738 0.620498 0.979378 O\n0.138665 0.384026 0.025495 O\n0.136679 0.380785 0.517307 O\n0.135916 0.881932 0.021367 O\n0.136564 0.880854 0.515199 O\n0.638309 0.383425 0.022810 O\n0.636811 0.382684 0.518077 O\n0.637573 0.876982 0.019716 O\n0.633615 0.878284 0.519036 O\n0.364060 0.107457 0.477787 O\n0.365357 0.109345 0.981677 O\n0.370794 0.616291 0.480828 O\n0.371014 0.615938 0.982940 O\n0.868173 0.113090 0.481366 O\n0.864399 0.107800 0.980694 O\n0.868202 0.613411 0.481982 O\n0.864122 0.613175 0.980542 O\n0.388799 0.392418 0.025134 O\n0.386510 0.386687 0.517796 O\n0.386933 0.889605 0.020894 O\n0.387767 0.882859 0.516201 O\n0.886275 0.391550 0.022239 O\n0.886489 0.386459 0.517746 O\n0.884083 0.886074 0.020176 O\n0.885807 0.885684 0.516343 O\n0.102172 0.115870 0.141706 O\n0.091527 0.110393 0.642292 O\n0.101836 0.617854 0.140890 O\n0.090798 0.614017 0.642505 O\n0.601708 0.115822 0.140478 O\n0.590313 0.112239 0.642145 O\n0.601146 0.617109 0.141126 O\n0.589473 0.614609 0.642069 O\n0.446888 0.387402 0.356945 O\n0.459446 0.388207 0.860270 O\n0.448080 0.886076 0.357842 O\n0.462128 0.884885 0.860211 O\n0.947045 0.388539 0.356639 O\n0.951416 0.387535 0.861163 O\n0.956290 0.887969 0.356005 O\n0.960195 0.885605 0.859987 O\n0.352999 0.275521 0.142140 O\n0.341483 0.280645 0.641856 O\n0.351464 0.774782 0.141550 O\n0.348801 0.781260 0.641842 O\n0.852012 0.273764 0.140414 O\n0.839304 0.282003 0.643150 O\n0.853658 0.774237 0.142126 O\n0.839513 0.779870 0.641505 O\n0.196939 0.220238 0.356595 O\n0.201601 0.224864 0.860312 O\n0.205116 0.720378 0.356764 O\n0.212160 0.725077 0.860346 O\n0.696283 0.218641 0.356747 O\n0.700456 0.225274 0.859616 O\n0.697591 0.719222 0.356988 O\n0.711628 0.725830 0.858127 O\n0.414530 0.066186 0.243715 O\n0.420115 0.068059 0.750737 O\n0.414735 0.574389 0.249771 O\n0.421974 0.576243 0.756368 O\n0.914473 0.067933 0.242937 O\n0.920005 0.066899 0.750508 O\n0.916691 0.568361 0.244206 O\n0.922300 0.575829 0.757285 O\n0.164749 0.426688 0.243738 O\n0.171733 0.433095 0.750990 O\n0.164865 0.925098 0.249038 O\n0.173682 0.930559 0.756753 O\n0.664601 0.426739 0.243797 O\n0.669423 0.433589 0.755798 O\n0.666177 0.925633 0.244065 O\n0.666266 0.925835 0.751257 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"La",
"Sm",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sm",
"density": 6.664681664517533,
"density_atomic": 0.07415304034001831,
"volume": 1941.9298162247737,
"volume_molar": 8.121232430101749,
"formula_full": "La16 Sm16 Co32 O80",
"formula_reduced": "LaSmCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -1153.06065484,
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"is_stable": null,
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"formation_energy": null,
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"band_gap": 0.5165000000000006,
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"total_magnetization": 95.6308756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.908000Z",
"spacegroup": 1
},
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
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"energy_uncorrected": -1064.85222435,
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"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-1247652",
"created_at": "2022-09-04T14:45:16.178711Z",
"structure_string": "Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.909929153904707,
"density_atomic": 0.07991027800163457,
"volume": 1852.0771507886966,
"volume_molar": 7.536127905695457,
"formula_full": "Ca32 Mn24 Cr8 O84",
"formula_reduced": "Ca8Mn6Cr2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1153.75011734,
"energy_per_atom": -7.795608900945947,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1040.01811734,
"band_gap": 0.0015,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 111.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.824000Z",
"spacegroup": 1
},
{
"id": "mp-653887",
"created_at": "2022-09-04T14:43:11.441365Z",
"structure_string": "Co16 Pb4 C64 O64\n1.0\n12.259469 0.000000 0.000000\n0.000000 12.344848 0.000000\n0.000000 0.000000 17.287411\nCo Pb C O\n16 4 64 64\ndirect\n0.232734 0.933024 0.010191 Co\n0.937121 0.268189 0.177458 Co\n0.732734 0.433024 0.989809 Co\n0.437121 0.768189 0.822542 Co\n0.937121 0.231811 0.677458 Co\n0.767266 0.066976 0.989809 Co\n0.562879 0.268189 0.677458 Co\n0.267266 0.933024 0.510191 Co\n0.267266 0.566976 0.010191 Co\n0.062879 0.768189 0.322542 Co\n0.437121 0.731811 0.322542 Co\n0.562879 0.231811 0.177458 Co\n0.732734 0.066976 0.489809 Co\n0.767266 0.433024 0.489809 Co\n0.232734 0.566976 0.510191 Co\n0.062879 0.731811 0.822542 Co\n0.750000 0.250000 0.584509 Pb\n0.750000 0.250000 0.084509 Pb\n0.250000 0.750000 0.915491 Pb\n0.250000 0.750000 0.415491 Pb\n0.277612 0.495339 0.426523 C\n0.282429 0.048702 0.568278 C\n0.833426 0.370334 0.930846 C\n0.646526 0.352559 0.735864 C\n0.446209 0.277811 0.736818 C\n0.404860 0.609685 0.019302 C\n0.777612 0.504661 0.073477 C\n0.932130 0.375558 0.680938 C\n0.146526 0.852559 0.264136 C\n0.722388 0.995339 0.073477 C\n0.567870 0.375558 0.180938 C\n0.666574 0.370334 0.430846 C\n0.222388 0.495339 0.926523 C\n0.567870 0.124442 0.680938 C\n0.646526 0.147441 0.235864 C\n0.782429 0.951298 0.931722 C\n0.053791 0.222189 0.736818 C\n0.333426 0.870334 0.069154 C\n0.333426 0.629666 0.569154 C\n0.853474 0.147441 0.735864 C\n0.067870 0.624442 0.319062 C\n0.595140 0.109685 0.480698 C\n0.404860 0.890315 0.519302 C\n0.995420 0.329358 0.094472 C\n0.995420 0.170642 0.594472 C\n0.004580 0.670643 0.905528 C\n0.432130 0.875558 0.319062 C\n0.932130 0.124442 0.180938 C\n0.504580 0.329358 0.594472 C\n0.146526 0.647441 0.764136 C\n0.004580 0.829357 0.405528 C\n0.166574 0.629666 0.069154 C\n0.222388 0.004661 0.426523 C\n0.166574 0.870334 0.569154 C\n0.053791 0.277811 0.236818 C\n0.282429 0.451298 0.068278 C\n0.946209 0.722189 0.763182 C\n0.432130 0.624442 0.819062 C\n0.853474 0.352559 0.235864 C\n0.504580 0.170642 0.094472 C\n0.217571 0.451298 0.568278 C\n0.717571 0.548702 0.931722 C\n0.904860 0.390315 0.480698 C\n0.782429 0.548702 0.431722 C\n0.353474 0.647441 0.264136 C\n0.553791 0.777811 0.763182 C\n0.277612 0.004661 0.926523 C\n0.495420 0.829357 0.905528 C\n0.717571 0.951298 0.431722 C\n0.904860 0.109685 0.980698 C\n0.946209 0.777811 0.263182 C\n0.722388 0.504661 0.573477 C\n0.095140 0.890315 0.019302 C\n0.095140 0.609685 0.519302 C\n0.067870 0.875558 0.819062 C\n0.553791 0.722189 0.263182 C\n0.446209 0.222189 0.236818 C\n0.777612 0.995339 0.573477 C\n0.666574 0.129666 0.930846 C\n0.833426 0.129666 0.430846 C\n0.217571 0.048702 0.068278 C\n0.495420 0.670643 0.405528 C\n0.353474 0.852559 0.764136 C\n0.595140 0.390315 0.980698 C\n0.869909 0.784537 0.224451 O\n0.130091 0.284537 0.275549 O\n0.630091 0.715463 0.224451 O\n0.305400 0.589675 0.223576 O\n0.194042 0.057844 0.375083 O\n0.059939 0.969118 0.815173 O\n0.940061 0.030882 0.184827 O\n0.194042 0.442156 0.875083 O\n0.206550 0.124830 0.106453 O\n0.559939 0.030882 0.684827 O\n0.399010 0.838038 0.111659 O\n0.100990 0.661962 0.111659 O\n0.369909 0.284537 0.775549 O\n0.899010 0.338038 0.888341 O\n0.460609 0.127903 0.043450 O\n0.206550 0.375170 0.606453 O\n0.539391 0.872097 0.956550 O\n0.460609 0.372097 0.543450 O\n0.694042 0.942156 0.124917 O\n0.805958 0.557844 0.124917 O\n0.495792 0.868604 0.529983 O\n0.793450 0.624830 0.393547 O\n0.899010 0.161962 0.388341 O\n0.293450 0.375170 0.106453 O\n0.793450 0.875170 0.893547 O\n0.694042 0.557844 0.624917 O\n0.940061 0.469118 0.684827 O\n0.504208 0.368604 0.970017 O\n0.004208 0.631396 0.529983 O\n0.495792 0.631396 0.029983 O\n0.805400 0.410325 0.276424 O\n0.059939 0.530882 0.315173 O\n0.559939 0.469118 0.184827 O\n0.004208 0.868604 0.029983 O\n0.805958 0.942156 0.624917 O\n0.305958 0.442156 0.375083 O\n0.440061 0.530882 0.815173 O\n0.100990 0.838038 0.611659 O\n0.706550 0.875170 0.393547 O\n0.440061 0.969118 0.315173 O\n0.293450 0.124830 0.606453 O\n0.600990 0.338038 0.388341 O\n0.130091 0.215463 0.775549 O\n0.630091 0.784537 0.724451 O\n0.869909 0.715463 0.724451 O\n0.039391 0.127903 0.543450 O\n0.194600 0.589675 0.723576 O\n0.694600 0.410325 0.776424 O\n0.039391 0.372097 0.043450 O\n0.805400 0.089675 0.776424 O\n0.706550 0.624830 0.893547 O\n0.995792 0.368604 0.470017 O\n0.600990 0.161962 0.888341 O\n0.960609 0.627903 0.956550 O\n0.960609 0.872097 0.456550 O\n0.194600 0.910325 0.223576 O\n0.995792 0.131396 0.970017 O\n0.399010 0.661962 0.611659 O\n0.305958 0.057844 0.875083 O\n0.369909 0.215463 0.275549 O\n0.305400 0.910325 0.723576 O\n0.694600 0.089675 0.276424 O\n0.504208 0.131396 0.470017 O\n0.539391 0.627903 0.456550 O\n",
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"nelements": 4,
"elements": [
"Co",
"Pb",
"C",
"O"
],
"chemical_system": "C-Co-O-Pb",
"density": 2.2622751732016506,
"density_atomic": 0.0565684594281165,
"volume": 2616.298932235705,
"volume_molar": 10.645757054162917,
"formula_full": "Co16 Pb4 C64 O64",
"formula_reduced": "Co4Pb(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1153.96182781,
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"updated_at": "2021-11-28T01:35:57.153000Z",
"spacegroup": 56
}
]
}