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"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,
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"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 115.9992381,
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"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-1247614",
"created_at": "2022-09-04T14:47:55.096315Z",
"structure_string": "Ca32 Ti12 Mn20 O84\n1.0\n11.149354 -0.042988 -0.131916\n-0.058359 15.464355 -0.008642\n-0.129132 -0.002747 11.121044\nCa Ti Mn O\n32 12 20 84\ndirect\n0.974567 0.122597 0.531545 Ca\n0.978549 0.118690 0.024092 Ca\n0.996931 0.619556 0.526434 Ca\n0.994594 0.618146 0.001145 Ca\n0.539634 0.120038 0.482290 Ca\n0.540594 0.124215 0.986489 Ca\n0.533533 0.627356 0.513314 Ca\n0.544613 0.621705 0.971851 Ca\n0.509477 0.388763 0.987831 Ca\n0.487281 0.376079 0.523285 Ca\n0.535538 0.857907 0.975220 Ca\n0.489384 0.863586 0.500163 Ca\n0.963507 0.387076 0.007927 Ca\n0.956304 0.386209 0.510049 Ca\n0.956548 0.878404 0.997168 Ca\n0.964953 0.868460 0.515302 Ca\n0.243670 0.390554 0.225419 Ca\n0.233048 0.403292 0.759740 Ca\n0.241291 0.880983 0.275492 Ca\n0.229708 0.863326 0.720199 Ca\n0.745982 0.375405 0.251653 Ca\n0.724628 0.388604 0.762325 Ca\n0.741956 0.861831 0.241585 Ca\n0.717874 0.864893 0.736862 Ca\n0.223451 0.121322 0.217367 Ca\n0.228869 0.115219 0.733074 Ca\n0.244702 0.618370 0.273580 Ca\n0.263200 0.625436 0.718784 Ca\n0.765790 0.121243 0.252064 Ca\n0.765053 0.127342 0.753896 Ca\n0.768524 0.612788 0.256436 Ca\n0.771173 0.625496 0.751981 Ca\n0.988639 0.994918 0.265662 Ti\n0.982772 0.994035 0.757357 Ti\n0.002095 0.498866 0.258852 Ti\n0.241333 0.973373 0.019312 Ti\n0.232649 0.002776 0.507500 Ti\n0.253171 0.521655 0.007037 Ti\n0.263681 0.245054 0.938652 Ti\n0.255515 0.238967 0.440302 Ti\n0.264863 0.743321 0.978960 Ti\n0.988279 0.251933 0.271875 Ti\n0.994319 0.257561 0.777207 Ti\n0.999402 0.746973 0.271662 Ti\n0.994296 0.499262 0.757535 Mn\n0.501296 0.989112 0.223387 Mn\n0.499012 0.999578 0.721636 Mn\n0.504730 0.489702 0.247781 Mn\n0.493292 0.501976 0.750488 Mn\n0.232184 0.488667 0.507192 Mn\n0.741584 0.000649 0.988863 Mn\n0.742592 0.995693 0.487234 Mn\n0.751336 0.502056 0.004600 Mn\n0.738718 0.498176 0.506602 Mn\n0.244999 0.743844 0.491432 Mn\n0.745271 0.250513 0.007794 Mn\n0.742960 0.249866 0.504288 Mn\n0.760214 0.747806 0.998185 Mn\n0.749714 0.747882 0.501228 Mn\n0.000896 0.751673 0.752553 Mn\n0.503742 0.256778 0.260475 Mn\n0.507809 0.247248 0.756582 Mn\n0.514439 0.750580 0.262394 Mn\n0.497768 0.747350 0.742963 Mn\n0.098142 0.769494 0.605179 O\n0.561330 0.258544 0.094201 O\n0.566718 0.247914 0.590869 O\n0.606646 0.764814 0.118809 O\n0.605782 0.763459 0.595701 O\n0.384168 0.185156 0.365849 O\n0.388096 0.184235 0.867385 O\n0.407981 0.694666 0.368155 O\n0.411664 0.733073 0.924432 O\n0.924481 0.240274 0.415845 O\n0.923489 0.239417 0.916955 O\n0.910518 0.728518 0.402071 O\n0.916459 0.738725 0.902172 O\n0.168370 0.252959 0.297343 O\n0.176064 0.255143 0.794210 O\n0.165841 0.749308 0.313268 O\n0.175506 0.741626 0.845699 O\n0.658121 0.228365 0.349273 O\n0.661131 0.232525 0.853986 O\n0.662970 0.723334 0.349361 O\n0.643472 0.732416 0.849234 O\n0.355437 0.758189 0.640164 O\n0.857703 0.264078 0.159240 O\n0.874925 0.265991 0.656760 O\n0.891434 0.777321 0.146790 O\n0.849048 0.774085 0.643677 O\n0.357520 0.512185 0.162810 O\n0.347597 0.489336 0.640418 O\n0.354035 0.028903 0.117111 O\n0.364573 0.043321 0.602902 O\n0.866121 0.481586 0.152232 O\n0.845646 0.477084 0.643362 O\n0.862766 0.978125 0.160821 O\n0.859437 0.978206 0.654866 O\n0.176212 0.017568 0.350433 O\n0.236237 0.994533 0.860290 O\n0.160230 0.492924 0.346364 O\n0.161707 0.527415 0.866193 O\n0.628518 0.029537 0.336882 O\n0.625022 0.040233 0.835164 O\n0.630284 0.521839 0.360841 O\n0.640748 0.516036 0.855670 O\n0.395198 0.516152 0.912619 O\n0.900137 0.017232 0.402153 O\n0.897768 0.014186 0.899520 O\n0.907586 0.516848 0.391237 O\n0.895178 0.511102 0.898794 O\n0.118856 0.476259 0.097946 O\n0.092668 0.473073 0.617714 O\n0.101129 0.989702 0.097592 O\n0.109855 0.988056 0.613184 O\n0.606982 0.494988 0.111793 O\n0.594240 0.485180 0.612803 O\n0.595164 0.983886 0.074872 O\n0.601448 0.979612 0.577468 O\n0.005361 0.372777 0.276412 O\n0.018144 0.376244 0.803254 O\n0.021169 0.879080 0.302093 O\n0.028739 0.882432 0.797420 O\n0.449262 0.379255 0.311551 O\n0.487957 0.376665 0.777414 O\n0.454790 0.869737 0.285756 O\n0.493287 0.873397 0.770748 O\n0.479383 0.623833 0.720848 O\n0.003056 0.126666 0.231568 O\n0.012831 0.122438 0.743078 O\n0.011890 0.625272 0.220494 O\n0.987413 0.623882 0.726673 O\n0.177116 0.176522 0.033145 O\n0.182099 0.158718 0.532746 O\n0.223981 0.641630 0.057947 O\n0.217190 0.614273 0.508482 O\n0.752867 0.124435 0.041005 O\n0.754170 0.124665 0.540020 O\n0.760533 0.624893 0.039202 O\n0.749610 0.624636 0.541991 O\n0.272310 0.347055 0.506542 O\n0.292661 0.353642 0.998146 O\n0.278965 0.889938 0.487143 O\n0.262984 0.854285 0.053662 O\n0.748634 0.374084 0.462267 O\n0.746403 0.375085 0.977242 O\n0.757599 0.870848 0.450239 O\n0.748451 0.876731 0.955690 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7240645703296624,
"density_atomic": 0.07719705018260256,
"volume": 1917.1717008605838,
"volume_molar": 7.800998543020978,
"formula_full": "Ca32 Ti12 Mn20 O84",
"formula_reduced": "Ca8Ti3Mn5O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1191.93625345,
"energy_per_atom": -8.053623334121623,
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"band_gap": 0.2751999999999999,
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"total_magnetization": 84.0000024,
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"updated_at": "2021-11-28T01:38:18.352000Z",
"spacegroup": 1
},
{
"id": "mp-740758",
"created_at": "2022-09-04T14:48:01.619959Z",
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"elements": [
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"updated_at": "2021-11-28T01:38:28.469000Z",
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},
{
"id": "mp-1197776",
"created_at": "2022-09-04T14:44:41.361487Z",
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"formula_full": "Fe4 Te12 S12 Cl12 O36 F72",
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},
{
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{
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{
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}