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{
"id": "mp-1099672",
"created_at": "2022-09-04T14:40:34.745003Z",
"structure_string": "Sr20 Ca12 Mn28 Fe4 O80\n1.0\n-0.006785 -0.015914 11.015761\n11.118146 0.005614 -0.007113\n-5.547435 15.972021 -5.526044\nSr Ca Mn Fe O\n20 12 28 4 80\ndirect\n0.307932 0.057470 0.608104 Sr\n0.307782 0.558845 0.608666 Sr\n0.807918 0.058939 0.608860 Sr\n0.808956 0.558599 0.610361 Sr\n0.196924 0.439394 0.387797 Sr\n0.199656 0.442038 0.892632 Sr\n0.697613 0.440281 0.388575 Sr\n0.697664 0.940580 0.387821 Sr\n0.700563 0.940798 0.893330 Sr\n0.058872 0.299963 0.609154 Sr\n0.059263 0.801117 0.609647 Sr\n0.559097 0.301660 0.610206 Sr\n0.558669 0.800510 0.609551 Sr\n0.447527 0.198307 0.388075 Sr\n0.450286 0.202545 0.892534 Sr\n0.447338 0.698660 0.388139 Sr\n0.449227 0.701393 0.893070 Sr\n0.947482 0.196930 0.387382 Sr\n0.949947 0.200866 0.892545 Sr\n0.948210 0.699356 0.387832 Sr\n0.304936 0.063762 0.105736 Ca\n0.306227 0.563738 0.105773 Ca\n0.804812 0.062468 0.104967 Ca\n0.804742 0.562305 0.105120 Ca\n0.200526 0.938861 0.392910 Ca\n0.201119 0.939465 0.896953 Ca\n0.702796 0.440501 0.896853 Ca\n0.056422 0.292078 0.106312 Ca\n0.056295 0.793037 0.106452 Ca\n0.555414 0.293281 0.106097 Ca\n0.555240 0.792475 0.106000 Ca\n0.953565 0.708068 0.897888 Ca\n0.003230 0.999009 0.497731 Mn\n0.002877 0.499807 0.499153 Mn\n0.502456 0.999359 0.498015 Mn\n0.507627 0.501427 0.003679 Mn\n0.503227 0.499450 0.498940 Mn\n0.257423 0.251852 0.003530 Mn\n0.252513 0.247774 0.497577 Mn\n0.256466 0.753162 0.003983 Mn\n0.252494 0.749075 0.497867 Mn\n0.757508 0.253422 0.004538 Mn\n0.753116 0.249732 0.499014 Mn\n0.753503 0.749454 0.499154 Mn\n0.105730 0.091580 0.244873 Mn\n0.112060 0.095469 0.752556 Mn\n0.105865 0.597405 0.243346 Mn\n0.109269 0.602109 0.753700 Mn\n0.604819 0.092627 0.243274 Mn\n0.612176 0.100390 0.751678 Mn\n0.605486 0.593635 0.244629 Mn\n0.615336 0.597562 0.754795 Mn\n0.355340 0.401478 0.245130 Mn\n0.363411 0.404677 0.751873 Mn\n0.352777 0.902408 0.246715 Mn\n0.360261 0.904777 0.755125 Mn\n0.856066 0.402316 0.245148 Mn\n0.861258 0.408627 0.757112 Mn\n0.857864 0.899055 0.243347 Mn\n0.865487 0.900458 0.753567 Mn\n0.008224 0.001025 0.003770 Fe\n0.006526 0.501458 0.002896 Fe\n0.505881 0.002182 0.004143 Fe\n0.757345 0.750188 0.003040 Fe\n0.125543 0.118586 0.490686 O\n0.128667 0.120384 0.993444 O\n0.124657 0.622600 0.493580 O\n0.125318 0.627757 0.993640 O\n0.624828 0.123401 0.494605 O\n0.629191 0.127022 0.997099 O\n0.625352 0.623132 0.494666 O\n0.627638 0.618082 0.994117 O\n0.138307 0.379402 0.014704 O\n0.129221 0.375903 0.503729 O\n0.135852 0.879152 0.011874 O\n0.129823 0.876649 0.500948 O\n0.638331 0.381367 0.014156 O\n0.629449 0.376642 0.503431 O\n0.635144 0.879542 0.014411 O\n0.629482 0.876593 0.503645 O\n0.371135 0.116801 0.490042 O\n0.373086 0.121258 0.993953 O\n0.375118 0.621509 0.494302 O\n0.377024 0.624627 0.997446 O\n0.875952 0.122182 0.494938 O\n0.877820 0.122843 0.996793 O\n0.875160 0.621804 0.494011 O\n0.874516 0.617623 0.990087 O\n0.388533 0.384860 0.015403 O\n0.379666 0.376187 0.503445 O\n0.382648 0.883587 0.013943 O\n0.377740 0.877209 0.501651 O\n0.884302 0.381976 0.013606 O\n0.879535 0.377147 0.503488 O\n0.887804 0.881181 0.013036 O\n0.879847 0.877291 0.503046 O\n0.085195 0.091835 0.134486 O\n0.080006 0.080966 0.639440 O\n0.080191 0.594091 0.131860 O\n0.072770 0.583482 0.639197 O\n0.578671 0.094545 0.132945 O\n0.574511 0.083004 0.637551 O\n0.583998 0.597753 0.136740 O\n0.580236 0.582370 0.641381 O\n0.434347 0.418997 0.358959 O\n0.444314 0.416028 0.865416 O\n0.435848 0.918819 0.359917 O\n0.444234 0.919101 0.870285 O\n0.934293 0.418625 0.358879 O\n0.945672 0.414455 0.869946 O\n0.936180 0.918793 0.357571 O\n0.946854 0.910374 0.868576 O\n0.334222 0.288881 0.138190 O\n0.326377 0.303593 0.638806 O\n0.327922 0.790834 0.137770 O\n0.323494 0.807040 0.641387 O\n0.833415 0.290303 0.137326 O\n0.826832 0.311210 0.643353 O\n0.833320 0.786730 0.133257 O\n0.827294 0.804841 0.639992 O\n0.182497 0.192782 0.357481 O\n0.191437 0.204115 0.863175 O\n0.183344 0.697182 0.356983 O\n0.192421 0.709143 0.866098 O\n0.682769 0.188800 0.357218 O\n0.690133 0.208334 0.864816 O\n0.683938 0.690330 0.358333 O\n0.695324 0.703502 0.868399 O\n0.428387 0.062083 0.240015 O\n0.440482 0.064173 0.752201 O\n0.429500 0.564878 0.239785 O\n0.441218 0.568164 0.751901 O\n0.928671 0.064545 0.238595 O\n0.940373 0.065373 0.751888 O\n0.930493 0.564279 0.239861 O\n0.938287 0.576736 0.760944 O\n0.179544 0.427610 0.239872 O\n0.190950 0.440299 0.752391 O\n0.177458 0.922643 0.247249 O\n0.188553 0.931704 0.759948 O\n0.679704 0.425444 0.239882 O\n0.688173 0.431247 0.759987 O\n0.681229 0.925943 0.239395 O\n0.693583 0.938492 0.753187 O\n",
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"elements": [
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],
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"density": 4.479200572497499,
"density_atomic": 0.0736371438807758,
"volume": 1955.5348348809819,
"volume_molar": 8.178129192178215,
"formula_full": "Sr20 Ca12 Mn28 Fe4 O80",
"formula_reduced": "Sr5Ca3Mn7FeO20",
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"energy": -1107.21695476,
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"updated_at": "2021-11-28T01:35:05.725000Z",
"spacegroup": 1
},
{
"id": "mp-1213528",
"created_at": "2022-09-04T14:43:06.400960Z",
"structure_string": "Eu12 Sc8 Fe12 O48\n1.0\n-6.410225 6.410225 6.410225\n6.410225 -6.410225 6.410225\n6.410225 6.410225 -6.410225\nEu Sc Fe O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.472083 0.376553 0.289230 O\n0.527917 0.623447 0.710770 O\n0.587323 0.182853 0.210770 O\n0.912677 0.123447 0.595530 O\n0.289230 0.472083 0.376553 O\n0.317147 0.912677 0.289230 O\n0.412677 0.817147 0.789230 O\n0.087323 0.876553 0.404470 O\n0.710770 0.527917 0.623447 O\n0.682853 0.087323 0.710770 O\n0.027917 0.317147 0.904470 O\n0.210770 0.587323 0.182853 O\n0.123447 0.027917 0.210770 O\n0.972083 0.682853 0.095530 O\n0.789230 0.412677 0.817147 O\n0.876553 0.972083 0.789230 O\n0.595530 0.912677 0.123447 O\n0.182853 0.472083 0.595530 O\n0.404470 0.087323 0.876553 O\n0.817147 0.527917 0.404470 O\n0.904470 0.027917 0.317147 O\n0.376553 0.587323 0.904470 O\n0.095530 0.972083 0.682853 O\n0.623447 0.412677 0.095530 O\n0.376553 0.289230 0.472083 O\n0.587323 0.904470 0.376553 O\n0.623447 0.710770 0.527917 O\n0.412677 0.095530 0.623447 O\n0.123447 0.595530 0.912677 O\n0.027917 0.210770 0.123447 O\n0.876553 0.404470 0.087323 O\n0.972083 0.789230 0.876553 O\n0.317147 0.904470 0.027917 O\n0.912677 0.289230 0.317147 O\n0.682853 0.095530 0.972083 O\n0.087323 0.710770 0.682853 O\n0.182853 0.210770 0.587323 O\n0.472083 0.595530 0.182853 O\n0.817147 0.789230 0.412677 O\n0.527917 0.404470 0.817147 O\n0.289230 0.317147 0.912677 O\n0.710770 0.682853 0.087323 O\n0.210770 0.123447 0.027917 O\n0.789230 0.876553 0.972083 O\n0.904470 0.376553 0.587323 O\n0.095530 0.623447 0.412677 O\n0.595530 0.182853 0.472083 O\n0.404470 0.817147 0.527917 O\n",
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{
"id": "mp-1245256",
"created_at": "2022-09-04T14:47:02.658842Z",
"structure_string": "Cr8 Fe24 O48\n1.0\n10.165626 -0.150122 -0.130368\n-0.147560 10.220251 0.030183\n-0.124073 0.018782 10.166872\nCr Fe O\n8 24 48\ndirect\n0.626548 0.821722 0.635221 Cr\n0.336649 0.049073 0.890254 Cr\n0.550524 0.299243 0.941061 Cr\n0.762002 0.546675 0.787303 Cr\n0.755780 0.367039 0.525447 Cr\n0.302085 0.611895 0.164172 Cr\n0.043794 0.068543 0.513203 Cr\n0.045209 0.274658 0.818331 Cr\n0.124666 0.780188 0.435348 Fe\n0.327778 0.333093 0.703053 Fe\n0.670563 0.046842 0.973331 Fe\n0.028452 0.532668 0.661755 Fe\n0.846383 0.771354 0.374745 Fe\n0.321030 0.536635 0.512573 Fe\n0.452368 0.914272 0.345409 Fe\n0.848031 0.798108 0.830226 Fe\n0.668857 0.805007 0.125944 Fe\n0.022515 0.556738 0.954288 Fe\n0.694946 0.449340 0.187394 Fe\n0.332363 0.989500 0.614162 Fe\n0.328810 0.220274 0.374105 Fe\n0.569047 0.648131 0.370001 Fe\n0.459853 0.558734 0.866775 Fe\n0.805740 0.121960 0.734091 Fe\n0.884157 0.055091 0.258465 Fe\n0.214296 0.994623 0.197070 Fe\n0.875933 0.275003 0.050850 Fe\n0.247488 0.314190 0.054801 Fe\n0.061098 0.023863 0.967532 Fe\n0.040662 0.515704 0.232800 Fe\n0.165465 0.801388 0.771548 Fe\n0.553066 0.140833 0.184900 Fe\n0.744418 0.208297 0.575397 O\n0.801847 0.886498 0.238046 O\n0.243815 0.440479 0.200696 O\n0.163570 0.883935 0.599146 O\n0.540527 0.928879 0.175760 O\n0.340623 0.353361 0.502008 O\n0.961508 0.163928 0.390793 O\n0.991026 0.669873 0.339449 O\n0.187916 0.168831 0.913528 O\n0.480649 0.124234 0.998243 O\n0.548203 0.327516 0.131904 O\n0.372791 0.376328 0.909423 O\n0.382829 0.616529 0.347571 O\n0.676263 0.455000 0.633703 O\n0.395940 0.524953 0.689105 O\n0.991076 0.131595 0.671144 O\n0.222964 0.094049 0.473757 O\n0.270425 0.180236 0.196111 O\n0.752499 0.936844 0.701110 O\n0.254999 0.855551 0.316772 O\n0.885281 0.666249 0.684949 O\n0.334878 0.891507 0.785790 O\n0.683977 0.645491 0.222739 O\n0.373225 0.146528 0.718336 O\n0.621793 0.475852 0.904604 O\n0.920603 0.430725 0.801327 O\n0.131814 0.624320 0.813943 O\n0.883374 0.422756 0.164924 O\n0.750271 0.141497 0.149050 O\n0.679151 0.387382 0.381701 O\n0.076630 0.372144 0.988869 O\n0.017914 0.883381 0.849953 O\n0.909930 0.426006 0.523413 O\n0.920496 0.145037 0.910768 O\n0.158529 0.616266 0.534492 O\n0.689996 0.752551 0.480974 O\n0.478100 0.888891 0.546924 O\n0.032445 0.026332 0.152529 O\n0.149248 0.375731 0.696559 O\n0.725795 0.868076 0.961609 O\n0.238132 0.945079 0.022021 O\n0.855345 0.640416 0.940340 O\n0.680782 0.198674 0.849276 O\n0.616873 0.696241 0.756975 O\n0.482753 0.119217 0.357935 O\n0.973208 0.911077 0.436724 O\n0.138126 0.642332 0.098488 O\n0.411983 0.635927 0.034773 O\n",
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"elements": [
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"volume": 1055.8943309461245,
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"formula_full": "Cr8 Fe24 O48",
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{
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{
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{
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{
"id": "mp-1099810",
"created_at": "2022-09-04T14:43:22.935062Z",
"structure_string": "Sr8 Ca24 Mn28 Fe4 O80\n1.0\n-0.011437 0.010190 10.968002\n11.161266 0.004710 -0.011694\n-5.568155 15.437132 -5.463905\nSr Ca Mn Fe O\n8 24 28 4 80\ndirect\n0.308298 0.560470 0.609455 Sr\n0.806824 0.059969 0.609548 Sr\n0.199073 0.440734 0.891778 Sr\n0.057818 0.297937 0.608414 Sr\n0.058552 0.800257 0.609522 Sr\n0.558876 0.299412 0.610383 Sr\n0.448944 0.200563 0.889839 Sr\n0.945714 0.199918 0.386652 Sr\n0.305796 0.064484 0.108747 Ca\n0.307484 0.059700 0.603766 Ca\n0.305684 0.565567 0.109243 Ca\n0.803629 0.062077 0.105154 Ca\n0.806814 0.563260 0.108018 Ca\n0.806856 0.561578 0.606017 Ca\n0.199010 0.436565 0.392159 Ca\n0.199401 0.935300 0.391520 Ca\n0.199155 0.938362 0.895661 Ca\n0.698617 0.436801 0.392508 Ca\n0.701263 0.437346 0.895211 Ca\n0.698923 0.935504 0.392098 Ca\n0.699466 0.936739 0.893451 Ca\n0.057601 0.293743 0.108750 Ca\n0.056187 0.792782 0.107888 Ca\n0.558010 0.293885 0.109189 Ca\n0.556466 0.793325 0.108011 Ca\n0.557660 0.794229 0.605704 Ca\n0.450495 0.205662 0.391702 Ca\n0.448956 0.706488 0.392618 Ca\n0.450977 0.708295 0.895108 Ca\n0.950754 0.207226 0.894640 Ca\n0.949369 0.705045 0.391699 Ca\n0.948306 0.707404 0.894226 Ca\n0.004422 0.998106 0.497609 Mn\n0.002922 0.500161 0.496974 Mn\n0.504105 0.998686 0.497607 Mn\n0.507271 0.501104 0.002144 Mn\n0.504379 0.499346 0.497239 Mn\n0.256838 0.251536 0.002881 Mn\n0.254352 0.247200 0.496767 Mn\n0.256462 0.752679 0.001881 Mn\n0.255018 0.749865 0.496906 Mn\n0.757251 0.250807 0.000986 Mn\n0.752929 0.250113 0.497883 Mn\n0.752786 0.747481 0.496695 Mn\n0.111746 0.094112 0.247361 Mn\n0.111670 0.092817 0.752940 Mn\n0.110842 0.596084 0.250067 Mn\n0.108242 0.600976 0.751255 Mn\n0.607553 0.096101 0.249771 Mn\n0.611022 0.092457 0.749316 Mn\n0.608363 0.594902 0.249629 Mn\n0.615235 0.603274 0.752773 Mn\n0.357938 0.405272 0.250692 Mn\n0.367403 0.406170 0.751657 Mn\n0.358652 0.903325 0.250051 Mn\n0.364669 0.901608 0.749769 Mn\n0.857137 0.406743 0.248204 Mn\n0.860881 0.407357 0.752536 Mn\n0.857904 0.899108 0.247612 Mn\n0.858363 0.899382 0.751545 Mn\n0.005785 0.000238 0.000614 Fe\n0.006394 0.500832 0.002225 Fe\n0.506790 0.001447 0.002866 Fe\n0.755729 0.749621 0.000921 Fe\n0.127343 0.117824 0.490062 O\n0.125497 0.122912 0.990046 O\n0.122768 0.621267 0.485592 O\n0.125083 0.628161 0.991440 O\n0.619947 0.117904 0.484173 O\n0.630824 0.121591 0.991818 O\n0.623100 0.619337 0.487992 O\n0.623414 0.618326 0.989937 O\n0.138619 0.378582 0.015404 O\n0.131726 0.377351 0.503341 O\n0.137453 0.881158 0.012572 O\n0.135325 0.879216 0.505552 O\n0.641122 0.378979 0.014935 O\n0.634478 0.381055 0.507142 O\n0.634047 0.877894 0.012849 O\n0.629806 0.873066 0.505768 O\n0.371098 0.115031 0.485308 O\n0.372736 0.120214 0.993299 O\n0.374493 0.619788 0.487104 O\n0.376888 0.627250 0.993566 O\n0.871048 0.116088 0.488668 O\n0.874627 0.119355 0.988909 O\n0.871006 0.617471 0.486710 O\n0.872319 0.615785 0.987708 O\n0.388346 0.385613 0.017061 O\n0.381914 0.377725 0.502883 O\n0.383687 0.882192 0.012512 O\n0.385651 0.880949 0.510348 O\n0.886104 0.379673 0.013699 O\n0.879077 0.383404 0.506812 O\n0.886706 0.883523 0.013943 O\n0.880228 0.875690 0.502689 O\n0.084773 0.095199 0.134070 O\n0.075697 0.078890 0.634104 O\n0.081651 0.596232 0.131890 O\n0.071549 0.585471 0.633096 O\n0.580889 0.096050 0.132983 O\n0.575093 0.084215 0.629147 O\n0.580194 0.594297 0.134224 O\n0.576698 0.589215 0.633321 O\n0.445011 0.408741 0.365344 O\n0.447878 0.412526 0.870238 O\n0.443326 0.905840 0.365059 O\n0.451305 0.910610 0.867383 O\n0.942460 0.413807 0.362308 O\n0.948159 0.404248 0.868943 O\n0.944499 0.909909 0.363894 O\n0.946223 0.904673 0.867362 O\n0.329477 0.291437 0.137447 O\n0.325636 0.293120 0.631444 O\n0.329997 0.792203 0.134714 O\n0.324456 0.795141 0.630960 O\n0.829950 0.290478 0.133839 O\n0.820460 0.298514 0.631745 O\n0.828046 0.785355 0.134074 O\n0.821752 0.793761 0.632392 O\n0.191079 0.204870 0.363319 O\n0.193825 0.205902 0.867152 O\n0.199344 0.712799 0.369142 O\n0.196498 0.710983 0.868394 O\n0.690180 0.211235 0.367714 O\n0.695866 0.211921 0.869206 O\n0.692335 0.707218 0.365341 O\n0.698815 0.714301 0.867358 O\n0.422301 0.070173 0.249822 O\n0.424182 0.064350 0.742479 O\n0.425704 0.572946 0.250050 O\n0.438533 0.578782 0.757711 O\n0.929043 0.060764 0.240263 O\n0.932865 0.068945 0.757500 O\n0.922726 0.571622 0.249372 O\n0.926871 0.579102 0.751539 O\n0.177521 0.422378 0.250242 O\n0.186027 0.441683 0.750036 O\n0.175546 0.924170 0.249064 O\n0.186076 0.931454 0.758918 O\n0.674123 0.424910 0.249733 O\n0.682362 0.439170 0.758985 O\n0.679479 0.925513 0.250202 O\n0.677015 0.920968 0.750580 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.131805114531731,
"density_atomic": 0.07616339262740532,
"volume": 1890.6720805420834,
"volume_molar": 7.906870416685058,
"formula_full": "Sr8 Ca24 Mn28 Fe4 O80",
"formula_reduced": "Sr2Ca6Mn7FeO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1111.87047973,
"energy_per_atom": -7.721322775902777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.18247973,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.6899054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.619000Z",
"spacegroup": 1
},
{
"id": "mp-1076449",
"created_at": "2022-09-04T14:42:28.186195Z",
"structure_string": "Sr4 Ca28 Mn28 Fe4 O80\n1.0\n-0.010196 0.009284 10.906237\n11.136304 0.006036 -0.010406\n-5.554566 15.361377 -5.434996\nSr Ca Mn Fe O\n4 28 28 4 80\ndirect\n0.307714 0.561267 0.610005 Sr\n0.057673 0.299015 0.610906 Sr\n0.559689 0.299419 0.611280 Sr\n0.447353 0.199934 0.888469 Sr\n0.305886 0.063875 0.108679 Ca\n0.304696 0.059243 0.604391 Ca\n0.306321 0.564523 0.108738 Ca\n0.805532 0.062563 0.107554 Ca\n0.805086 0.061218 0.606448 Ca\n0.807296 0.563927 0.108906 Ca\n0.807257 0.563456 0.606522 Ca\n0.197793 0.436435 0.391755 Ca\n0.198195 0.437987 0.894468 Ca\n0.198752 0.935815 0.391239 Ca\n0.197401 0.937192 0.892808 Ca\n0.699552 0.436573 0.392515 Ca\n0.700112 0.438177 0.894981 Ca\n0.698965 0.936291 0.392103 Ca\n0.699737 0.936973 0.893278 Ca\n0.057048 0.294163 0.108361 Ca\n0.056256 0.793475 0.108040 Ca\n0.055838 0.795786 0.606874 Ca\n0.557465 0.295521 0.109363 Ca\n0.556141 0.794119 0.108408 Ca\n0.556431 0.795758 0.606674 Ca\n0.448843 0.204874 0.391770 Ca\n0.448929 0.706097 0.392373 Ca\n0.449156 0.707186 0.894355 Ca\n0.948254 0.205419 0.391711 Ca\n0.949823 0.205996 0.891640 Ca\n0.948936 0.705447 0.392059 Ca\n0.948044 0.706041 0.892788 Ca\n0.004865 0.998648 0.498808 Mn\n0.003771 0.500188 0.497837 Mn\n0.505811 0.998473 0.498555 Mn\n0.506364 0.501243 0.001392 Mn\n0.505034 0.499537 0.497664 Mn\n0.255745 0.251078 0.000969 Mn\n0.253674 0.247180 0.496876 Mn\n0.255829 0.750742 0.000497 Mn\n0.254747 0.750070 0.497920 Mn\n0.756988 0.250478 0.000698 Mn\n0.754499 0.248843 0.498289 Mn\n0.755544 0.749954 0.499250 Mn\n0.110335 0.096018 0.249240 Mn\n0.107727 0.093198 0.749132 Mn\n0.112118 0.596516 0.250157 Mn\n0.109474 0.601474 0.752082 Mn\n0.610991 0.097152 0.250408 Mn\n0.614182 0.092593 0.748849 Mn\n0.611399 0.596709 0.250924 Mn\n0.616446 0.602104 0.752381 Mn\n0.359928 0.405011 0.250611 Mn\n0.363404 0.405288 0.752688 Mn\n0.360801 0.903034 0.249912 Mn\n0.360476 0.901427 0.748267 Mn\n0.859626 0.403915 0.249437 Mn\n0.864415 0.402872 0.751433 Mn\n0.860854 0.902951 0.250705 Mn\n0.860698 0.901232 0.749286 Mn\n0.005712 0.000223 0.000014 Fe\n0.006539 0.499869 0.000516 Fe\n0.505718 0.000779 0.001698 Fe\n0.755995 0.750208 0.001333 Fe\n0.122485 0.116903 0.485161 O\n0.124535 0.122460 0.988310 O\n0.120973 0.621544 0.485524 O\n0.125451 0.622682 0.987227 O\n0.622287 0.117493 0.484540 O\n0.629232 0.121064 0.990629 O\n0.623429 0.620958 0.487611 O\n0.622516 0.618996 0.989508 O\n0.139054 0.378675 0.014286 O\n0.130463 0.376163 0.504649 O\n0.136897 0.879985 0.012894 O\n0.134789 0.878968 0.510505 O\n0.640263 0.379970 0.014979 O\n0.636097 0.380603 0.508482 O\n0.634184 0.879134 0.013213 O\n0.635919 0.878240 0.511516 O\n0.371440 0.114542 0.486048 O\n0.370822 0.119001 0.991095 O\n0.373392 0.619164 0.486169 O\n0.372161 0.621196 0.988142 O\n0.871666 0.114870 0.485750 O\n0.873707 0.118838 0.987294 O\n0.872742 0.618397 0.486826 O\n0.872458 0.615908 0.986830 O\n0.385882 0.385490 0.014975 O\n0.382442 0.378701 0.504925 O\n0.384238 0.881311 0.013513 O\n0.385801 0.881505 0.511197 O\n0.885818 0.379597 0.013226 O\n0.880881 0.383299 0.508856 O\n0.886390 0.883572 0.013408 O\n0.885243 0.881278 0.512182 O\n0.081180 0.095106 0.134068 O\n0.076780 0.083460 0.630163 O\n0.081268 0.595140 0.131731 O\n0.073591 0.591007 0.632073 O\n0.579977 0.096121 0.133856 O\n0.580687 0.084928 0.629875 O\n0.578746 0.594966 0.133184 O\n0.577352 0.590018 0.632919 O\n0.446555 0.407650 0.366203 O\n0.449170 0.411984 0.869410 O\n0.446217 0.905292 0.367160 O\n0.446254 0.909757 0.866781 O\n0.943762 0.406716 0.365253 O\n0.953186 0.403386 0.868881 O\n0.944790 0.906247 0.367586 O\n0.947562 0.905878 0.866326 O\n0.329316 0.290551 0.135620 O\n0.322464 0.292785 0.632803 O\n0.328555 0.788473 0.131728 O\n0.325754 0.793575 0.630128 O\n0.829777 0.288927 0.132686 O\n0.821463 0.287294 0.630143 O\n0.830831 0.788368 0.135176 O\n0.827047 0.788805 0.631144 O\n0.194372 0.207655 0.364745 O\n0.191450 0.210893 0.865922 O\n0.197091 0.713398 0.369162 O\n0.197128 0.715701 0.869849 O\n0.696280 0.210724 0.367751 O\n0.695592 0.211979 0.867933 O\n0.697033 0.712414 0.369317 O\n0.697802 0.713761 0.866970 O\n0.425429 0.073263 0.250211 O\n0.425228 0.064514 0.741916 O\n0.425014 0.573475 0.250506 O\n0.436101 0.575497 0.757135 O\n0.926534 0.073755 0.249800 O\n0.922240 0.073032 0.749012 O\n0.924566 0.572233 0.250331 O\n0.925750 0.575827 0.749874 O\n0.176582 0.423205 0.250186 O\n0.184207 0.436699 0.757793 O\n0.173850 0.926835 0.249650 O\n0.175429 0.924429 0.750700 O\n0.674638 0.424719 0.250313 O\n0.683502 0.439076 0.758904 O\n0.677107 0.925839 0.250054 O\n0.677251 0.921359 0.750308 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.015817269708174,
"density_atomic": 0.07714373247659494,
"volume": 1866.6454859918654,
"volume_molar": 7.8063901844872365,
"formula_full": "Sr4 Ca28 Mn28 Fe4 O80",
"formula_reduced": "SrCa7Mn7FeO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1113.79136864,
"energy_per_atom": -7.734662282222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1003.10336864,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 131.6798554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.538000Z",
"spacegroup": 1
},
{
"id": "mp-1076163",
"created_at": "2022-09-04T14:39:46.028983Z",
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{
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{
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"density": 4.7397131094190454,
"density_atomic": 0.07402793969388194,
"volume": 1945.2115052163329,
"volume_molar": 8.134956591933493,
"formula_full": "Sr24 Ca8 Fe12 Co20 O80",
"formula_reduced": "Sr6Ca2Fe3(CoO4)5",
"formula_anonymous": "A2B3C5D6E20",
"energy": -1014.75304647,
"energy_per_atom": -7.046896156041666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -899.96104647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.3151628,
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"updated_at": "2021-11-28T01:37:31.047000Z",
"spacegroup": 1
},
{
"id": "mp-706836",
"created_at": "2022-09-04T14:48:11.995822Z",
"structure_string": "Mn27 Nb13 O60\n1.0\n4.759707 0.005748 3.173440\n1.701345 4.429151 3.166452\n0.452717 0.221026 56.891841\nMn Nb O\n27 13 60\ndirect\n0.283029 0.281717 0.027673 Mn\n0.282662 0.286454 0.128094 Mn\n0.784866 0.778924 0.077902 Mn\n0.283137 0.284358 0.228559 Mn\n0.786042 0.784650 0.178274 Mn\n0.280696 0.289408 0.328465 Mn\n0.783062 0.783814 0.278477 Mn\n0.269231 0.275263 0.431532 Mn\n0.483882 0.491580 0.454273 Mn\n0.785045 0.770654 0.379677 Mn\n0.283991 0.284207 0.531305 Mn\n0.495455 0.497589 0.552872 Mn\n0.784002 0.773155 0.481882 Mn\n0.276154 0.286631 0.632013 Mn\n0.493086 0.495620 0.651808 Mn\n0.784917 0.782485 0.580709 Mn\n-0.001101 0.985621 0.699690 Mn\n0.313901 0.300510 0.728069 Mn\n0.512623 0.511209 0.747960 Mn\n0.799791 0.780347 0.680251 Mn\n0.293313 0.292800 0.826092 Mn\n0.507966 0.507820 0.848361 Mn\n0.800117 0.808446 0.776434 Mn\n0.303604 0.298703 0.923958 Mn\n0.518377 0.506861 0.946845 Mn\n0.791482 0.794323 0.877491 Mn\n0.786005 0.809027 0.974477 Mn\n0.001202 0.024338 0.995717 Nb\n0.505608 0.496282 0.048105 Nb\n0.495251 0.493203 0.149423 Nb\n0.993232 0.995507 0.099176 Nb\n0.494036 0.493331 0.249800 Nb\n0.991960 0.993714 0.300018 Nb\n0.994522 0.994206 0.199582 Nb\n0.493307 0.491372 0.350910 Nb\n-0.007430 0.977021 0.403546 Nb\n0.990015 0.985267 0.502521 Nb\n0.984979 -0.005612 0.602064 Nb\n0.010355 0.003618 0.798655 Nb\n0.010030 0.006825 0.896998 Nb\n0.117274 0.359949 0.072795 O\n0.356319 0.717821 0.012991 O\n0.712993 0.114907 0.037545 O\n0.225152 0.852759 0.062292 O\n0.614464 0.220739 0.086163 O\n0.115306 0.364057 0.172380 O\n0.860034 0.601369 0.024804 O\n0.362966 0.721181 0.111683 O\n0.719675 0.119592 0.136322 O\n0.219643 0.867538 0.161378 O\n0.616312 0.219422 0.186680 O\n0.117582 0.363835 0.272532 O\n0.861834 0.618275 0.122471 O\n0.365746 0.721644 0.211436 O\n0.719540 0.117204 0.236552 O\n0.218688 0.865993 0.261739 O\n0.620503 0.220721 0.286447 O\n0.119470 0.358138 0.371262 O\n0.864809 0.615101 0.222346 O\n0.370471 0.712191 0.311108 O\n0.725024 0.119796 0.336705 O\n0.228838 0.867876 0.358962 O\n0.614182 0.233868 0.385850 O\n0.091611 0.360130 0.472224 O\n0.855635 0.617706 0.322602 O\n0.365202 0.736311 0.409217 O\n0.727061 0.104393 0.436314 O\n0.183741 0.891665 0.461843 O\n0.596242 0.184828 0.492403 O\n0.092631 0.359251 0.571917 O\n0.883461 0.636846 0.418036 O\n0.365562 0.702094 0.510558 O\n0.725815 0.092708 0.538061 O\n0.179203 0.912173 0.560557 O\n0.579533 0.192318 0.593761 O\n0.097744 0.372134 0.670575 O\n0.889241 0.611256 0.521121 O\n0.360591 0.709930 0.610403 O\n0.724386 0.094507 0.637915 O\n0.198280 0.894241 0.661242 O\n0.608613 0.176141 0.690716 O\n0.095409 0.379107 0.770782 O\n0.887341 0.609885 0.619745 O\n0.392631 0.690719 0.710373 O\n0.705019 0.103867 0.736856 O\n0.210916 0.918076 0.757083 O\n0.613905 0.207265 0.786097 O\n0.100240 0.374721 0.871614 O\n0.923678 0.594748 0.720166 O\n0.369668 0.733180 0.808003 O\n0.722504 0.100693 0.834747 O\n0.206949 0.895943 0.860328 O\n0.632070 0.193733 0.886691 O\n0.094273 0.371659 0.975514 O\n0.901707 0.626556 0.815655 O\n0.359528 0.731425 0.909981 O\n0.710320 0.109219 0.935713 O\n0.202035 0.880582 0.963520 O\n0.623166 0.190411 0.989625 O\n0.895860 0.615360 0.920041 O\n",
"nsites": 100,
"nelements": 3,
"elements": [
"Mn",
"Nb",
"O"
],
"chemical_system": "Mn-Nb-O",
"density": 5.093405197339434,
"density_atomic": 0.08401144910926536,
"volume": 1190.3139519702834,
"volume_molar": 7.168238167356925,
"formula_full": "Mn27 Nb13 O60",
"formula_reduced": "Mn27Nb13O60",
"formula_anonymous": "A13B27C60",
"energy": -915.39329842,
"energy_per_atom": -9.153932984199999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -829.1372984200001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 131.2122846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.585000Z",
"spacegroup": 1
}
]
}