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{
"id": "mp-1214299",
"created_at": "2022-09-04T14:43:22.493905Z",
"structure_string": "Ca8 Al8 Fe24 O56\n1.0\n10.524169 0.000000 0.000000\n-3.728188 10.042145 0.000000\n-4.335689 -2.520582 10.877602\nCa Al Fe O\n8 8 24 56\ndirect\n0.045498 0.400500 0.084576 Ca\n0.954502 0.599500 0.915424 Ca\n0.594095 0.153456 0.169701 Ca\n0.405905 0.846544 0.830299 Ca\n0.027546 0.887357 0.079238 Ca\n0.972454 0.112643 0.920762 Ca\n0.578916 0.681387 0.167140 Ca\n0.421084 0.318613 0.832860 Ca\n0.252164 0.024697 0.924082 Al\n0.747836 0.975303 0.075918 Al\n0.329733 0.808757 0.073402 Al\n0.670267 0.191243 0.926598 Al\n0.741208 0.480490 0.082018 Al\n0.258792 0.519510 0.917982 Al\n0.339873 0.316782 0.086414 Al\n0.660127 0.683218 0.913586 Al\n0.673401 0.462026 0.346149 Fe\n0.326599 0.537974 0.653851 Fe\n0.123191 0.679235 0.227575 Fe\n0.876809 0.320765 0.772425 Fe\n0.873051 0.020893 0.365092 Fe\n0.126949 0.979107 0.634908 Fe\n0.508506 0.089487 0.636676 Fe\n0.491494 0.910513 0.363324 Fe\n0.997194 0.406929 0.369629 Fe\n0.002806 0.593071 0.630371 Fe\n0.069570 0.287402 0.644816 Fe\n0.930430 0.712598 0.355184 Fe\n0.423705 0.214209 0.352915 Fe\n0.576295 0.785791 0.647085 Fe\n0.104492 0.186573 0.227994 Fe\n0.895508 0.813427 0.772006 Fe\n0.257032 0.255693 0.513088 Fe\n0.742968 0.744307 0.486912 Fe\n0.813080 0.031400 0.628432 Fe\n0.186920 0.968600 0.371568 Fe\n0.743228 0.249252 0.487063 Fe\n0.256772 0.750748 0.512937 Fe\n0.373030 0.528749 0.370433 Fe\n0.626970 0.471251 0.629567 Fe\n0.375256 0.476036 0.044958 O\n0.624744 0.523964 0.955042 O\n0.170487 0.263365 0.103285 O\n0.829513 0.736635 0.896715 O\n0.239759 0.567639 0.245070 O\n0.760241 0.432361 0.754930 O\n0.187987 0.173817 0.638078 O\n0.812013 0.826183 0.361922 O\n0.308074 0.330998 0.374042 O\n0.691926 0.669002 0.625958 O\n0.792642 0.341436 0.358210 O\n0.207358 0.658564 0.641790 O\n0.620690 0.366907 0.481039 O\n0.379310 0.633093 0.518961 O\n0.698965 0.156609 0.624464 O\n0.301035 0.843391 0.375536 O\n0.139710 0.376636 0.518282 O\n0.860290 0.623364 0.481718 O\n0.743918 0.031193 0.217473 O\n0.256082 0.968807 0.782527 O\n0.316867 0.203392 0.959613 O\n0.683133 0.796608 0.040387 O\n0.065254 0.606174 0.373747 O\n0.934746 0.393826 0.626253 O\n0.369564 0.131912 0.500293 O\n0.630436 0.868088 0.499707 O\n0.549876 0.104205 0.359445 O\n0.450124 0.895795 0.640555 O\n0.071987 0.457172 0.901705 O\n0.928013 0.542828 0.098295 O\n0.482105 0.309252 0.225265 O\n0.517895 0.690748 0.774735 O\n0.370514 0.970222 0.036010 O\n0.629486 0.029778 0.963990 O\n0.868383 0.132106 0.499676 O\n0.131617 0.867894 0.500324 O\n0.932110 0.045216 0.090244 O\n0.067890 0.954784 0.909756 O\n0.230108 0.067738 0.246378 O\n0.769892 0.932262 0.753622 O\n0.000999 0.305836 0.241721 O\n0.999001 0.694164 0.758279 O\n0.434679 0.412483 0.641185 O\n0.565321 0.587517 0.358815 O\n0.017075 0.805184 0.249049 O\n0.982925 0.194816 0.750951 O\n0.074735 0.095035 0.375035 O\n0.925265 0.904965 0.624965 O\n0.257997 0.445053 0.775682 O\n0.742003 0.554947 0.224318 O\n0.661713 0.298966 0.041859 O\n0.338287 0.701034 0.958141 O\n0.530362 0.180443 0.783263 O\n0.469638 0.819557 0.216737 O\n0.160090 0.752601 0.089704 O\n0.839910 0.247399 0.910296 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Ca-Fe-O",
"density": 4.005051186903918,
"density_atomic": 0.08350717023781043,
"volume": 1149.6018812110706,
"volume_molar": 7.21152536105611,
"formula_full": "Ca8 Al8 Fe24 O56",
"formula_reduced": "CaAlFe3O7",
"formula_anonymous": "ABC3D7",
"energy": -749.31233175,
"energy_per_atom": -7.8053367890625,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -656.69633175,
"band_gap": 1.8298,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 119.9975713,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.198000Z",
"spacegroup": 2
},
{
"id": "mp-729576",
"created_at": "2022-09-04T14:41:22.953843Z",
"structure_string": "Mn24 V4 Si20 H4 O76\n1.0\n6.775969 0.000000 -0.660172\n0.000000 29.337078 0.000000\n-0.023442 0.000000 7.672026\nMn V Si H O\n24 4 20 4 76\ndirect\n0.130601 0.522254 0.345101 Mn\n0.630601 0.977746 0.845101 Mn\n0.869399 0.477746 0.654899 Mn\n0.369399 0.022254 0.154899 Mn\n0.819080 0.816898 0.474206 Mn\n0.319080 0.683102 0.974206 Mn\n0.180920 0.183102 0.525794 Mn\n0.680920 0.316898 0.025794 Mn\n0.043817 0.636799 0.277318 Mn\n0.543817 0.863201 0.777318 Mn\n0.956183 0.363200 0.722682 Mn\n0.456183 0.136799 0.222682 Mn\n0.832890 0.586929 0.581023 Mn\n0.332890 0.913071 0.081023 Mn\n0.167110 0.413071 0.418977 Mn\n0.667110 0.086929 0.918977 Mn\n0.356532 0.576937 0.060496 Mn\n0.856532 0.923063 0.560496 Mn\n0.643468 0.423063 0.939504 Mn\n0.143468 0.076937 0.439504 Mn\n0.029064 0.753043 0.189806 Mn\n0.529064 0.746957 0.689806 Mn\n0.970936 0.246957 0.810194 Mn\n0.470936 0.253043 0.310194 Mn\n0.009816 0.713418 0.618930 V\n0.509816 0.786582 0.118930 V\n0.990184 0.286582 0.381070 V\n0.490184 0.213418 0.881070 V\n0.806193 0.666699 0.910942 Si\n0.306193 0.833301 0.410942 Si\n0.193807 0.333301 0.089058 Si\n0.693807 0.166699 0.589058 Si\n0.857626 0.562734 0.985226 Si\n0.357626 0.937266 0.485226 Si\n0.142374 0.437266 0.014774 Si\n0.642374 0.062734 0.514774 Si\n0.636009 0.512286 0.270472 Si\n0.136009 0.987714 0.770472 Si\n0.363991 0.487714 0.729528 Si\n0.863991 0.012286 0.229528 Si\n0.682685 0.406144 0.334308 Si\n0.182685 0.093856 0.834308 Si\n0.317315 0.593856 0.665692 Si\n0.817315 0.906144 0.165692 Si\n0.462893 0.354507 0.612823 Si\n0.962893 0.145493 0.112823 Si\n0.537107 0.645493 0.387177 Si\n0.037107 0.854507 0.887177 Si\n0.539877 0.281966 0.655357 H\n0.039877 0.218034 0.155357 H\n0.460123 0.718034 0.344643 H\n0.960123 0.781966 0.844643 H\n0.846437 0.758385 0.649528 O\n0.346437 0.741615 0.149528 O\n0.153563 0.241615 0.350472 O\n0.653563 0.258385 0.850472 O\n0.045832 0.702737 0.405140 O\n0.545832 0.797263 0.905140 O\n0.954168 0.297263 0.594860 O\n0.454168 0.202737 0.094860 O\n0.233722 0.724003 0.738019 O\n0.733722 0.775997 0.238018 O\n0.766278 0.275997 0.261982 O\n0.266278 0.224003 0.761981 O\n0.892344 0.664075 0.711936 O\n0.392344 0.835925 0.211936 O\n0.107656 0.335925 0.288064 O\n0.607656 0.164075 0.788064 O\n0.990159 0.685100 0.048574 O\n0.490159 0.814900 0.548574 O\n0.009841 0.314900 0.951426 O\n0.509841 0.185100 0.451426 O\n0.610436 0.698079 0.898265 O\n0.110436 0.801921 0.398265 O\n0.389564 0.301921 0.101735 O\n0.889564 0.198079 0.601735 O\n0.748298 0.613263 0.953412 O\n0.248298 0.886737 0.453412 O\n0.251702 0.386737 0.046588 O\n0.751702 0.113263 0.546588 O\n0.053110 0.570025 0.125856 O\n0.553110 0.929975 0.625856 O\n0.946890 0.429975 0.874144 O\n0.446890 0.070025 0.374144 O\n0.898094 0.542564 0.796090 O\n0.398094 0.957436 0.296090 O\n0.101906 0.457436 0.203910 O\n0.601906 0.042564 0.703910 O\n0.697598 0.530003 0.076290 O\n0.197598 0.969997 0.576290 O\n0.302402 0.469997 0.923710 O\n0.802402 0.030003 0.423710 O\n0.425675 0.536701 0.286243 O\n0.925675 0.963299 0.786243 O\n0.574325 0.463299 0.713757 O\n0.074325 0.036701 0.213757 O\n0.813080 0.522832 0.425226 O\n0.313080 0.977168 0.925226 O\n0.186920 0.477168 0.574774 O\n0.686920 0.022832 0.074774 O\n0.606441 0.456510 0.255047 O\n0.106441 0.043490 0.755047 O\n0.393559 0.543490 0.744953 O\n0.893559 0.956510 0.244953 O\n0.867760 0.409690 0.486574 O\n0.367760 0.090310 0.986574 O\n0.132240 0.590310 0.513426 O\n0.632240 0.909690 0.013426 O\n0.718038 0.379593 0.154949 O\n0.218038 0.120407 0.654949 O\n0.281962 0.620407 0.845051 O\n0.781962 0.879593 0.345051 O\n0.496188 0.383840 0.430541 O\n0.996188 0.116160 0.930541 O\n0.503812 0.616160 0.569459 O\n0.003813 0.883840 0.069459 O\n0.246498 0.371958 0.650313 O\n0.746498 0.128042 0.150313 O\n0.753502 0.628042 0.349687 O\n0.253502 0.871958 0.849687 O\n0.635083 0.360924 0.776851 O\n0.135083 0.139076 0.276851 O\n0.364917 0.639076 0.223149 O\n0.864917 0.860924 0.723149 O\n0.477051 0.299402 0.552718 O\n0.977051 0.200598 0.052718 O\n0.522949 0.700598 0.447282 O\n0.022949 0.799402 0.947282 O\n",
"nsites": 128,
"nelements": 5,
"elements": [
"Mn",
"V",
"Si",
"H",
"O"
],
"chemical_system": "H-Mn-O-Si-V",
"density": 3.5984614605721004,
"density_atomic": 0.08395391318485243,
"volume": 1524.6460247560524,
"volume_molar": 7.173150758012025,
"formula_full": "Mn24 V4 Si20 H4 O76",
"formula_reduced": "Mn6VSi5HO19",
"formula_anonymous": "ABC5D6E19",
"energy": -1092.23708264,
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"updated_at": "2021-11-28T01:35:27.198000Z",
"spacegroup": 14
},
{
"id": "mp-1247701",
"created_at": "2022-09-04T14:43:56.928041Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O80\n1.0\n11.015245 -0.041137 -0.135507\n-0.052257 15.478677 -0.007979\n-0.131475 -0.000433 11.136750\nSr Ca Mn Cr O\n4 28 24 8 80\ndirect\n0.002661 0.114611 0.504166 Sr\n0.511933 0.376068 0.992923 Sr\n0.237112 0.388516 0.260163 Sr\n0.229464 0.121136 0.245766 Sr\n-0.000024 0.109317 0.006304 Ca\n0.006885 0.613079 0.505340 Ca\n0.004346 0.613230 0.007738 Ca\n0.544872 0.128150 0.486603 Ca\n0.547338 0.127465 0.986095 Ca\n0.541585 0.630344 0.482852 Ca\n0.542481 0.629408 0.983740 Ca\n0.515874 0.373316 0.495315 Ca\n0.518027 0.873580 0.991246 Ca\n0.519045 0.873321 0.491081 Ca\n0.960517 0.386541 0.003755 Ca\n0.956760 0.386611 0.503226 Ca\n0.958708 0.880629 0.001847 Ca\n0.957877 0.881447 0.500971 Ca\n0.227377 0.395645 0.759763 Ca\n0.227803 0.889887 0.272633 Ca\n0.227341 0.889876 0.770188 Ca\n0.755344 0.379528 0.254053 Ca\n0.750584 0.375506 0.751720 Ca\n0.755272 0.872472 0.256161 Ca\n0.753034 0.872829 0.753753 Ca\n0.226296 0.117118 0.747420 Ca\n0.229266 0.620330 0.245914 Ca\n0.227434 0.621352 0.747088 Ca\n0.776508 0.118009 0.252166 Ca\n0.781661 0.117868 0.754549 Ca\n0.782150 0.624338 0.253250 Ca\n0.781714 0.623786 0.753755 Ca\n0.994642 0.498354 0.254077 Mn\n0.992732 0.497798 0.752855 Mn\n0.506066 0.987785 0.236979 Mn\n0.505037 0.989269 0.739910 Mn\n0.508608 0.496076 0.238029 Mn\n0.502796 0.493359 0.734726 Mn\n0.243306 0.504461 0.017296 Mn\n0.245545 0.502894 0.520767 Mn\n0.747036 0.000496 0.998966 Mn\n0.744348 0.001128 0.499473 Mn\n0.747275 0.504429 0.996932 Mn\n0.742700 0.504096 0.497473 Mn\n0.272295 0.744782 0.962254 Mn\n0.274133 0.744075 0.462992 Mn\n0.758491 0.248314 0.002605 Mn\n0.752517 0.249043 0.503439 Mn\n0.756892 0.746592 0.001695 Mn\n0.756275 0.746190 0.502565 Mn\n0.995644 0.752067 0.259612 Mn\n0.994681 0.752108 0.759078 Mn\n0.513154 0.252797 0.256858 Mn\n0.511847 0.248409 0.752968 Mn\n0.512940 0.747170 0.250455 Mn\n0.512676 0.747207 0.751481 Mn\n0.995553 0.996842 0.252683 Cr\n0.996986 0.996534 0.754603 Cr\n0.240321 0.996337 0.017744 Cr\n0.242174 0.995804 0.523988 Cr\n0.267187 0.242594 0.948246 Cr\n0.269812 0.243894 0.467831 Cr\n0.984048 0.253345 0.267006 Cr\n0.991271 0.253528 0.767535 Cr\n0.588024 0.250722 0.099532 O\n0.591358 0.255179 0.596443 O\n0.587119 0.755820 0.092779 O\n0.586368 0.755430 0.593878 O\n0.396198 0.197694 0.369479 O\n0.396248 0.186175 0.860805 O\n0.399708 0.683451 0.350086 O\n0.399679 0.684523 0.852210 O\n0.901879 0.239097 0.412530 O\n0.920100 0.234862 0.919386 O\n0.904833 0.732942 0.416617 O\n0.905308 0.732698 0.916297 O\n0.152237 0.250338 0.341074 O\n0.169434 0.254604 0.805775 O\n0.161420 0.750059 0.314615 O\n0.160696 0.750732 0.813009 O\n0.657834 0.225126 0.357963 O\n0.661833 0.227689 0.856354 O\n0.659277 0.726441 0.355880 O\n0.659348 0.725648 0.855720 O\n0.857701 0.278100 0.145976 O\n0.862232 0.276095 0.645838 O\n0.856367 0.772143 0.148700 O\n0.855778 0.772390 0.648715 O\n0.358386 0.511183 0.155221 O\n0.346956 0.509040 0.667538 O\n0.352319 0.005399 0.162531 O\n0.347155 0.005193 0.673672 O\n0.851040 0.484209 0.138677 O\n0.844010 0.481985 0.638877 O\n0.848877 0.977872 0.140732 O\n0.848778 0.979828 0.641764 O\n0.147849 0.007958 0.369015 O\n0.148476 0.009518 0.865323 O\n0.159489 0.512062 0.371496 O\n0.156883 0.512016 0.869453 O\n0.627493 0.025779 0.352613 O\n0.632316 0.025353 0.852246 O\n0.632500 0.530094 0.348147 O\n0.626071 0.525926 0.847768 O\n0.879421 0.011745 0.389318 O\n0.885552 0.014254 0.894527 O\n0.886644 0.518509 0.392920 O\n0.886966 0.520397 0.890957 O\n0.097771 0.476640 0.119463 O\n0.095971 0.473001 0.618913 O\n0.101247 0.972931 0.111886 O\n0.102178 0.968265 0.614417 O\n0.601822 0.499363 0.093421 O\n0.589306 0.496696 0.584802 O\n0.597906 0.993874 0.089318 O\n0.594301 0.995029 0.589664 O\n0.995094 0.378642 0.296695 O\n0.998780 0.378475 0.799587 O\n-0.000607 0.873430 0.293551 O\n0.997143 0.873193 0.796103 O\n0.477623 0.378997 0.288737 O\n0.472387 0.374165 0.775658 O\n0.479626 0.870972 0.284374 O\n0.483064 0.871044 0.784482 O\n0.995607 0.128233 0.218967 O\n0.001918 0.127275 0.725683 O\n0.000770 0.627474 0.218888 O\n0.000027 0.627383 0.715637 O\n0.220888 0.137810 0.026814 O\n0.235709 0.133324 0.541147 O\n0.221082 0.633577 0.039428 O\n0.224739 0.632391 0.540669 O\n0.755881 0.122453 0.039513 O\n0.753200 0.124302 0.541143 O\n0.751340 0.626625 0.041639 O\n0.748244 0.625635 0.543572 O\n0.294237 0.366544 0.505081 O\n0.279701 0.363216 0.997411 O\n0.299977 0.876478 0.485688 O\n0.297430 0.877154 0.982365 O\n0.736403 0.379090 0.463827 O\n0.744241 0.379649 0.962405 O\n0.740110 0.873058 0.466110 O\n0.741447 0.873713 0.963307 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 3.924612144844654,
"density_atomic": 0.07584808057022317,
"volume": 1898.5318931924594,
"volume_molar": 7.939740484829358,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O80",
"formula_reduced": "SrCa7Mn6Cr2O20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1121.39886484,
"energy_per_atom": -7.787492116944445,
"energy_above_hull": null,
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"energy_uncorrected": -1010.41486484,
"band_gap": 0.3769999999999998,
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"total_magnetization": 119.9999158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.770000Z",
"spacegroup": 1
},
{
"id": "mp-1211172",
"created_at": "2022-09-04T14:42:12.836445Z",
"structure_string": "Mn24 Te20 O64\n1.0\n0.000000 -10.715962 0.000000\n-11.555765 0.000000 0.000000\n0.000000 0.000000 -13.437997\nMn Te O\n24 20 64\ndirect\n0.929539 0.749964 0.991860 Mn\n0.070461 0.250036 0.008140 Mn\n0.070461 0.750036 0.491860 Mn\n0.429539 0.250036 0.008140 Mn\n0.929539 0.249964 0.508140 Mn\n0.570461 0.749964 0.991860 Mn\n0.570461 0.249964 0.508140 Mn\n0.429539 0.750036 0.491860 Mn\n0.909672 0.749918 0.729168 Mn\n0.090328 0.250082 0.270832 Mn\n0.090328 0.750082 0.229168 Mn\n0.409672 0.250082 0.270832 Mn\n0.909672 0.249918 0.770832 Mn\n0.590328 0.749918 0.729168 Mn\n0.590328 0.249918 0.770832 Mn\n0.409672 0.750082 0.229168 Mn\n0.425402 0.984167 0.893158 Mn\n0.574598 0.015833 0.106842 Mn\n0.574598 0.515833 0.393158 Mn\n0.925402 0.015833 0.106842 Mn\n0.425402 0.484167 0.606842 Mn\n0.074598 0.984167 0.893158 Mn\n0.074598 0.484167 0.606842 Mn\n0.925402 0.515833 0.393158 Mn\n0.750000 0.802115 0.183064 Te\n0.250000 0.197885 0.816936 Te\n0.250000 0.697885 0.683064 Te\n0.750000 0.302115 0.316936 Te\n0.750000 0.963994 0.863680 Te\n0.250000 0.036006 0.136320 Te\n0.250000 0.536006 0.363680 Te\n0.750000 0.463994 0.636320 Te\n0.750000 0.779339 0.494083 Te\n0.250000 0.220661 0.505917 Te\n0.250000 0.720661 0.994083 Te\n0.750000 0.279339 0.005917 Te\n0.964770 0.992759 0.363810 Te\n0.035230 0.007241 0.636190 Te\n0.035230 0.507241 0.863810 Te\n0.464770 0.007241 0.636190 Te\n0.964770 0.492759 0.136190 Te\n0.535230 0.992759 0.363810 Te\n0.535230 0.492759 0.136190 Te\n0.464770 0.507241 0.863810 Te\n0.921693 0.632857 0.856833 O\n0.078307 0.367143 0.143167 O\n0.078307 0.867143 0.356833 O\n0.421693 0.367143 0.143167 O\n0.921693 0.132857 0.643167 O\n0.578307 0.632857 0.856833 O\n0.578307 0.132857 0.643167 O\n0.421693 0.867143 0.356833 O\n0.439057 0.674515 0.650627 O\n0.560943 0.325485 0.349373 O\n0.560943 0.825485 0.150627 O\n0.939057 0.325485 0.349373 O\n0.439057 0.174515 0.849373 O\n0.060943 0.674515 0.650627 O\n0.060943 0.174515 0.849373 O\n0.939057 0.825485 0.150627 O\n0.750000 0.217971 0.441556 O\n0.250000 0.782029 0.558444 O\n0.250000 0.282029 0.941556 O\n0.750000 0.717971 0.058444 O\n0.750000 0.722266 0.628078 O\n0.250000 0.277734 0.371922 O\n0.250000 0.777734 0.128078 O\n0.750000 0.222266 0.871922 O\n0.885048 0.940549 0.956079 O\n0.114952 0.059451 0.043921 O\n0.114952 0.559451 0.456079 O\n0.385048 0.059451 0.043921 O\n0.885048 0.440549 0.543921 O\n0.614952 0.940549 0.956079 O\n0.614952 0.440549 0.543921 O\n0.385048 0.559451 0.456079 O\n0.750000 0.809405 0.819171 O\n0.250000 0.190595 0.180829 O\n0.250000 0.690595 0.319171 O\n0.750000 0.309405 0.680829 O\n0.955964 0.899165 0.550090 O\n0.044036 0.100835 0.449910 O\n0.044036 0.600835 0.050090 O\n0.455964 0.100835 0.449910 O\n0.955964 0.399165 0.949910 O\n0.544036 0.899165 0.550090 O\n0.544036 0.399165 0.949910 O\n0.455964 0.600835 0.050090 O\n0.984007 0.925655 0.754276 O\n0.015993 0.074345 0.245724 O\n0.015993 0.574345 0.254276 O\n0.484007 0.074345 0.245724 O\n0.984007 0.425655 0.745724 O\n0.515993 0.925655 0.754276 O\n0.515993 0.425655 0.745724 O\n0.484007 0.574345 0.254276 O\n0.385412 0.811079 0.945080 O\n0.614588 0.188921 0.054920 O\n0.614588 0.688921 0.445080 O\n0.885412 0.188921 0.054920 O\n0.385412 0.311079 0.554920 O\n0.114588 0.811079 0.945080 O\n0.114588 0.311079 0.554920 O\n0.885412 0.688921 0.445080 O\n0.750000 0.968756 0.169181 O\n0.250000 0.031244 0.830819 O\n0.250000 0.531244 0.669181 O\n0.750000 0.468756 0.330819 O\n",
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"elements": [
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],
"chemical_system": "Mn-O-Te",
"density": 4.884170065725322,
"density_atomic": 0.06490218969337924,
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"volume_molar": 9.278794426583618,
"formula_full": "Mn24 Te20 O64",
"formula_reduced": "Mn6Te5O16",
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"updated_at": "2021-11-28T01:35:37.164000Z",
"spacegroup": 62
},
{
"id": "mp-1247596",
"created_at": "2022-09-04T14:43:20.760570Z",
"structure_string": "Ca32 Mn32 O84\n1.0\n10.958182 -0.043554 -0.162896\n-0.057323 15.428112 -0.001474\n-0.158755 0.000975 10.942040\nCa Mn O\n32 32 84\ndirect\n0.997849 0.111256 0.511144 Ca\n0.999485 0.110242 0.006496 Ca\n0.008412 0.621525 0.511419 Ca\n0.019145 0.620449 0.993032 Ca\n0.544569 0.126953 0.473532 Ca\n0.542498 0.129621 0.983932 Ca\n0.529026 0.628122 0.511623 Ca\n0.532402 0.622308 0.973955 Ca\n0.509833 0.386820 0.983279 Ca\n0.502146 0.379145 0.507839 Ca\n0.516493 0.860760 0.981772 Ca\n0.491514 0.867778 0.508226 Ca\n0.964404 0.385340 0.006263 Ca\n0.960644 0.385084 0.500734 Ca\n0.958628 0.881387 0.000977 Ca\n0.967460 0.873641 0.513496 Ca\n0.235606 0.391453 0.251973 Ca\n0.236236 0.398189 0.774900 Ca\n0.231461 0.890832 0.269673 Ca\n0.220079 0.874003 0.736341 Ca\n0.751851 0.379740 0.252820 Ca\n0.736123 0.382475 0.752804 Ca\n0.760425 0.869810 0.255591 Ca\n0.738855 0.867892 0.750264 Ca\n0.226419 0.118786 0.239252 Ca\n0.223814 0.114907 0.744539 Ca\n0.238098 0.624859 0.261783 Ca\n0.265270 0.628692 0.740564 Ca\n0.782544 0.122981 0.254132 Ca\n0.782906 0.123607 0.752480 Ca\n0.782851 0.620261 0.255238 Ca\n0.773780 0.622544 0.758661 Ca\n0.993722 0.995949 0.254896 Mn\n0.992774 0.994181 0.755418 Mn\n0.003002 0.500747 0.251330 Mn\n0.997979 0.499219 0.754931 Mn\n0.506154 0.985217 0.230683 Mn\n0.507422 0.994628 0.732413 Mn\n0.506857 0.489997 0.244384 Mn\n0.495165 0.500839 0.749103 Mn\n0.243140 0.997244 0.014618 Mn\n0.239757 0.004242 0.514252 Mn\n0.254873 0.508168 0.010094 Mn\n0.238272 0.494611 0.511341 Mn\n0.741864 0.001142 0.996047 Mn\n0.745029 0.998442 0.495237 Mn\n0.751505 0.502597 0.001534 Mn\n0.745332 0.502240 0.504066 Mn\n0.268254 0.239233 0.957620 Mn\n0.267538 0.243398 0.452179 Mn\n0.261512 0.755337 0.978249 Mn\n0.248040 0.752021 0.498208 Mn\n0.754766 0.249182 0.004602 Mn\n0.757214 0.248431 0.503185 Mn\n0.754527 0.746208 0.000800 Mn\n0.752536 0.745710 0.505382 Mn\n0.994696 0.253474 0.257948 Mn\n0.994461 0.256095 0.764899 Mn\n0.997817 0.750820 0.263896 Mn\n0.997247 0.750110 0.750385 Mn\n0.512978 0.252365 0.248942 Mn\n0.515694 0.247587 0.749486 Mn\n0.519560 0.749983 0.261803 Mn\n0.502554 0.747493 0.746126 Mn\n0.098856 0.771310 0.608877 O\n0.583400 0.260500 0.087307 O\n0.582658 0.252841 0.591728 O\n0.596732 0.756132 0.107636 O\n0.601368 0.761576 0.600833 O\n0.398672 0.184285 0.344772 O\n0.402023 0.188682 0.849363 O\n0.406805 0.698475 0.361345 O\n0.409491 0.732358 0.896031 O\n0.911727 0.237142 0.420499 O\n0.910389 0.236122 0.925157 O\n0.894341 0.729197 0.407683 O\n0.898763 0.731957 0.902809 O\n0.165004 0.252834 0.293715 O\n0.166877 0.251699 0.809909 O\n0.160938 0.751175 0.335356 O\n0.146056 0.739256 0.850008 O\n0.658717 0.226365 0.352543 O\n0.660283 0.226069 0.850178 O\n0.659442 0.721882 0.352529 O\n0.649595 0.728611 0.853825 O\n0.354880 0.766420 0.643505 O\n0.847343 0.270809 0.155801 O\n0.853248 0.274380 0.656770 O\n0.866356 0.770843 0.141629 O\n0.850892 0.769559 0.648548 O\n0.355347 0.511516 0.166272 O\n0.349414 0.490230 0.647705 O\n0.348175 0.006953 0.165534 O\n0.347497 0.001438 0.663584 O\n0.858221 0.484072 0.145519 O\n0.854568 0.479356 0.646693 O\n0.847611 0.980669 0.143177 O\n0.846699 0.979832 0.644593 O\n0.147669 0.014417 0.363400 O\n0.151842 0.002728 0.863908 O\n0.150049 0.508130 0.356366 O\n0.148927 0.523975 0.861463 O\n0.633629 0.023616 0.338690 O\n0.632175 0.032001 0.843312 O\n0.623770 0.525148 0.365697 O\n0.642362 0.515293 0.857145 O\n0.395056 0.514650 0.902591 O\n0.887750 0.016469 0.391860 O\n0.886609 0.013949 0.895320 O\n0.891732 0.517986 0.390622 O\n0.893274 0.517648 0.898171 O\n0.111558 0.477350 0.106759 O\n0.097187 0.473114 0.616891 O\n0.096043 0.974338 0.118947 O\n0.094796 0.980308 0.618663 O\n0.611075 0.488429 0.106742 O\n0.599843 0.485700 0.612201 O\n0.585248 0.991864 0.077034 O\n0.588383 0.995453 0.578007 O\n0.997386 0.377720 0.286020 O\n0.010028 0.378886 0.800545 O\n0.994963 0.873699 0.296391 O\n0.997609 0.872160 0.792031 O\n0.471395 0.374690 0.291211 O\n0.487810 0.370887 0.770072 O\n0.472306 0.871343 0.290207 O\n0.515985 0.873766 0.774078 O\n0.486467 0.624888 0.719755 O\n0.999090 0.128131 0.217707 O\n0.999901 0.129181 0.726794 O\n0.007892 0.627799 0.216561 O\n0.990324 0.624103 0.718977 O\n0.223999 0.129293 0.024061 O\n0.221933 0.132767 0.535326 O\n0.231445 0.651533 0.054572 O\n0.230235 0.624266 0.523304 O\n0.748221 0.125301 0.040898 O\n0.754097 0.124462 0.537459 O\n0.745376 0.624418 0.039769 O\n0.745405 0.624080 0.545694 O\n0.283823 0.371648 0.474137 O\n0.293740 0.355815 0.992154 O\n0.280332 0.884083 0.475406 O\n0.294686 0.875886 0.999106 O\n0.742722 0.375594 0.466780 O\n0.748241 0.375554 0.967972 O\n0.744607 0.873125 0.464686 O\n0.741254 0.874029 0.965934 O\n",
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"formula_full": "Ca32 Mn32 O84",
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{
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{
"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",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.279576672186952,
"density_atomic": 0.07697906991648168,
"volume": 1922.6005219415144,
"volume_molar": 7.823088492149507,
"formula_full": "Sr12 Ca20 Mn32 O84",
"formula_reduced": "Sr3Ca5Mn8O21",
"formula_anonymous": "A3B5C8D21",
"energy": -1139.2676937800002,
"energy_per_atom": -7.697754687702703,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.18369378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 120.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.552000Z",
"spacegroup": 1
},
{
"id": "mp-1247590",
"created_at": "2022-09-04T14:40:37.474951Z",
"structure_string": "Sr4 Ca28 Mn32 O84\n1.0\n11.014219 -0.044711 -0.131589\n-0.059183 15.501537 -0.021457\n-0.128413 -0.013569 10.963002\nSr Ca Mn O\n4 28 32 84\ndirect\n0.003290 0.116795 0.503182 Sr\n0.506983 0.384793 0.986201 Sr\n0.237966 0.384542 0.247026 Sr\n0.230623 0.120721 0.242976 Sr\n0.999699 0.108711 0.003743 Ca\n0.008823 0.622005 0.509005 Ca\n0.016627 0.619738 0.992751 Ca\n0.541609 0.125485 0.477636 Ca\n0.544280 0.129325 0.983373 Ca\n0.530099 0.629891 0.511533 Ca\n0.533175 0.622217 0.974400 Ca\n0.501957 0.379890 0.513043 Ca\n0.515378 0.859587 0.984246 Ca\n0.492296 0.867154 0.508820 Ca\n0.967252 0.387603 0.003776 Ca\n0.958783 0.385840 0.499262 Ca\n0.957840 0.880387 0.000104 Ca\n0.968402 0.873300 0.512502 Ca\n0.233043 0.399501 0.769387 Ca\n0.228310 0.888876 0.271028 Ca\n0.218892 0.871953 0.739262 Ca\n0.762333 0.384035 0.254071 Ca\n0.740531 0.383488 0.754050 Ca\n0.762565 0.868833 0.256972 Ca\n0.739412 0.867438 0.749794 Ca\n0.226891 0.112688 0.749089 Ca\n0.238350 0.624783 0.259790 Ca\n0.267952 0.627729 0.741072 Ca\n0.778748 0.119303 0.249486 Ca\n0.784041 0.122848 0.753894 Ca\n0.781701 0.620909 0.252850 Ca\n0.772454 0.622861 0.758853 Ca\n0.991921 0.994365 0.253078 Mn\n0.993399 0.992646 0.754931 Mn\n0.003339 0.502408 0.250262 Mn\n0.996777 0.499925 0.752151 Mn\n0.507545 0.981868 0.229074 Mn\n0.508423 0.992045 0.735113 Mn\n0.509978 0.493919 0.244913 Mn\n0.495318 0.502408 0.747199 Mn\n0.241598 0.995117 0.012235 Mn\n0.243759 0.999699 0.517952 Mn\n0.253530 0.509879 0.007289 Mn\n0.238318 0.496482 0.511379 Mn\n0.742282 0.999887 0.994654 Mn\n0.744245 0.998418 0.495965 Mn\n0.752882 0.503549 0.000349 Mn\n0.744102 0.503505 0.503694 Mn\n0.265380 0.240927 0.952364 Mn\n0.268785 0.245846 0.472354 Mn\n0.259992 0.753542 0.975039 Mn\n0.248747 0.751051 0.498672 Mn\n0.759182 0.248638 0.003342 Mn\n0.751620 0.249562 0.505478 Mn\n0.754611 0.746485 0.000063 Mn\n0.752921 0.745955 0.505839 Mn\n0.988105 0.253160 0.259529 Mn\n0.997136 0.255525 0.762982 Mn\n0.997441 0.750099 0.263560 Mn\n0.996814 0.749182 0.748763 Mn\n0.522680 0.256570 0.258720 Mn\n0.516845 0.248276 0.748492 Mn\n0.520415 0.749206 0.262928 Mn\n0.502918 0.747773 0.747062 Mn\n0.098585 0.770603 0.606928 O\n0.585154 0.255018 0.100097 O\n0.585049 0.252310 0.590533 O\n0.597410 0.755695 0.108776 O\n0.602297 0.763043 0.602657 O\n0.403223 0.203830 0.354584 O\n0.404537 0.190613 0.850587 O\n0.406059 0.698878 0.362282 O\n0.410227 0.731346 0.898035 O\n0.896015 0.243281 0.413829 O\n0.912574 0.235921 0.922223 O\n0.893335 0.729517 0.407109 O\n0.898424 0.732026 0.901394 O\n0.144144 0.246974 0.336421 O\n0.170274 0.253752 0.793569 O\n0.160036 0.749688 0.335545 O\n0.144926 0.737023 0.847571 O\n0.655834 0.218840 0.350949 O\n0.659997 0.228187 0.853522 O\n0.658606 0.721250 0.354345 O\n0.649443 0.728640 0.854543 O\n0.355779 0.765920 0.644863 O\n0.848149 0.271370 0.153916 O\n0.853295 0.273534 0.651617 O\n0.866079 0.770251 0.140940 O\n0.851701 0.770246 0.647546 O\n0.362299 0.515543 0.162294 O\n0.349004 0.494510 0.646636 O\n0.350595 0.000990 0.161996 O\n0.348892 0.994689 0.669288 O\n0.861089 0.487083 0.142823 O\n0.853267 0.479515 0.643776 O\n0.844979 0.979488 0.139615 O\n0.848456 0.979922 0.643815 O\n0.146965 0.010315 0.370124 O\n0.148782 0.000381 0.863644 O\n0.148586 0.509868 0.357299 O\n0.145998 0.523851 0.859178 O\n0.628150 0.024240 0.339962 O\n0.632917 0.032057 0.842689 O\n0.625200 0.528438 0.365307 O\n0.640883 0.513473 0.856949 O\n0.391697 0.517812 0.897607 O\n0.881270 0.013783 0.386556 O\n0.886424 0.012298 0.894018 O\n0.888074 0.516594 0.389933 O\n0.891824 0.517255 0.895123 O\n0.109896 0.483900 0.105176 O\n0.095883 0.473875 0.614537 O\n0.096022 0.974471 0.118641 O\n0.097699 0.978225 0.620422 O\n0.616083 0.493992 0.109340 O\n0.599724 0.488753 0.609279 O\n0.586632 0.992218 0.076238 O\n0.588158 0.994599 0.579905 O\n0.996536 0.378628 0.279591 O\n0.005946 0.378552 0.796684 O\n0.995848 0.872001 0.293908 O\n0.997543 0.870847 0.791364 O\n0.478967 0.377375 0.290528 O\n0.484960 0.370825 0.758908 O\n0.475279 0.870094 0.291932 O\n0.518194 0.873222 0.778380 O\n0.489461 0.626653 0.719676 O\n0.995170 0.128716 0.217099 O\n0.002269 0.128609 0.732813 O\n0.006396 0.628413 0.217255 O\n0.986910 0.623883 0.716256 O\n0.223729 0.126379 0.016824 O\n0.245488 0.127861 0.538627 O\n0.228997 0.650415 0.051883 O\n0.230197 0.625037 0.523943 O\n0.750815 0.124131 0.036780 O\n0.751223 0.124356 0.538519 O\n0.747708 0.625750 0.036220 O\n0.745689 0.625343 0.546268 O\n0.285908 0.372648 0.483175 O\n0.277632 0.360812 0.998407 O\n0.282055 0.880915 0.474942 O\n0.291757 0.874029 0.992565 O\n0.736771 0.376260 0.467158 O\n0.751227 0.375221 0.970282 O\n0.744399 0.872795 0.465554 O\n0.740718 0.873780 0.964921 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.058966966251043,
"density_atomic": 0.0790809835905667,
"volume": 1871.4992312975533,
"volume_molar": 7.615156623720043,
"formula_full": "Sr4 Ca28 Mn32 O84",
"formula_reduced": "SrCa7Mn8O21",
"formula_anonymous": "AB7C8D21",
"energy": -1143.73988475,
"energy_per_atom": -7.727972194256758,
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"energy_uncorrected": -1032.65588475,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 120.0000025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:02.601000Z",
"spacegroup": 1
},
{
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