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{
"id": "mp-566512",
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"structure_string": "Mn28 Si4 O48\n1.0\n-4.965450 4.965450 9.821562\n4.965450 -4.965450 9.821562\n4.965450 4.965450 -9.821562\nMn Si O\n28 4 48\ndirect\n0.625000 0.403770 0.278770 Mn\n0.716769 0.783231 0.500000 Mn\n0.096230 0.875000 0.721230 Mn\n0.375000 0.125000 0.750000 Mn\n0.875000 0.125000 0.250000 Mn\n0.875000 0.625000 0.750000 Mn\n0.596230 0.875000 0.221230 Mn\n0.500000 0.000000 0.500000 Mn\n0.375000 0.625000 0.750000 Mn\n0.750000 0.750000 0.000000 Mn\n0.625000 0.903770 0.778770 Mn\n0.125000 0.346230 0.721230 Mn\n0.466769 0.033231 0.000000 Mn\n0.033231 0.466769 0.000000 Mn\n0.153770 0.375000 0.278770 Mn\n0.250000 0.250000 0.000000 Mn\n0.216769 0.716769 0.933537 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.500000 0.500000 Mn\n0.966769 0.966769 0.433537 Mn\n0.875000 0.125000 0.750000 Mn\n0.283231 0.216769 0.500000 Mn\n0.533231 0.533231 0.566463 Mn\n0.653770 0.375000 0.778770 Mn\n0.783231 0.283231 0.066463 Mn\n0.125000 0.846230 0.221230 Mn\n0.375000 0.125000 0.250000 Mn\n0.375000 0.625000 0.250000 Mn\n0.250000 0.750000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Si\n0.750000 0.250000 0.500000 Si\n0.672338 0.519619 0.530847 O\n0.810004 0.112638 0.525176 O\n0.738254 0.841445 0.183749 O\n0.304505 0.988254 0.396808 O\n0.980381 0.827662 0.469153 O\n0.715172 0.189996 0.302634 O\n0.445495 0.261746 0.103192 O\n0.092303 0.695495 0.683749 O\n0.387362 0.689996 0.474824 O\n0.939996 0.137362 0.974824 O\n0.087462 0.612638 0.302634 O\n0.358509 0.511228 0.530847 O\n0.488772 0.019619 0.847281 O\n0.591445 0.907697 0.603192 O\n0.577662 0.608509 0.347281 O\n0.238254 0.054505 0.896808 O\n0.858509 0.327662 0.847281 O\n0.162538 0.965172 0.025176 O\n0.657697 0.554505 0.816251 O\n0.011746 0.408554 0.316251 O\n0.658555 0.761746 0.816251 O\n0.261228 0.230381 0.652719 O\n0.511746 0.195495 0.603192 O\n0.862638 0.837462 0.802634 O\n0.034828 0.060004 0.197366 O\n0.761228 0.108509 0.030847 O\n0.310004 0.784828 0.697366 O\n0.534828 0.337462 0.974824 O\n0.158554 0.342303 0.896808 O\n0.157697 0.341445 0.103192 O\n0.891491 0.922338 0.652719 O\n0.480381 0.011228 0.152719 O\n0.988772 0.141491 0.469153 O\n0.362638 0.560004 0.025176 O\n0.172338 0.641491 0.152719 O\n0.945495 0.842303 0.183749 O\n0.215172 0.912538 0.525176 O\n0.592303 0.908554 0.396808 O\n0.077662 0.730381 0.969153 O\n0.391491 0.738772 0.969153 O\n0.804505 0.407697 0.316251 O\n0.662538 0.637362 0.197366 O\n0.269619 0.238772 0.347281 O\n0.439996 0.465172 0.802634 O\n0.091445 0.488254 0.683749 O\n0.769619 0.422338 0.030847 O\n0.587462 0.284828 0.474824 O\n0.887362 0.412538 0.697366 O\n",
"nsites": 80,
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"elements": [
"Mn",
"Si",
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],
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"density": 4.146211941686661,
"density_atomic": 0.08259090157367484,
"volume": 968.6296974084531,
"volume_molar": 7.291530477637391,
"formula_full": "Mn28 Si4 O48",
"formula_reduced": "Mn7SiO12",
"formula_anonymous": "AB7C12",
"energy": -667.7851725400001,
"energy_per_atom": -8.347314656750001,
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"updated_at": "2021-11-28T01:36:41.590000Z",
"spacegroup": 142
},
{
"id": "mp-1181135",
"created_at": "2022-09-04T14:48:09.708569Z",
"structure_string": "Mn28 Si4 O48\n1.0\n8.632792 0.000000 -3.843467\n-1.711177 8.461499 -3.843466\n0.222721 0.272271 12.117023\nMn Si O\n28 4 48\ndirect\n0.746503 0.250000 0.500000 Mn\n0.145745 0.354255 0.750000 Mn\n0.250000 0.753497 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.250000 0.253497 0.000000 Mn\n0.375000 0.125000 0.750000 Mn\n0.000000 0.000000 0.000000 Mn\n0.125000 0.375000 0.250000 Mn\n0.246503 0.250000 0.500000 Mn\n0.753497 0.750000 0.500000 Mn\n0.395745 0.104255 0.250000 Mn\n0.854255 0.645745 0.250000 Mn\n0.750000 0.746503 0.000000 Mn\n0.625000 0.875000 0.250000 Mn\n0.104255 0.854255 0.750000 Mn\n0.000000 0.500000 0.000000 Mn\n0.875000 0.625000 0.750000 Mn\n0.354255 0.604255 0.250000 Mn\n0.500000 0.500000 0.000000 Mn\n0.604255 0.895745 0.750000 Mn\n0.895745 0.145745 0.250000 Mn\n0.750000 0.246503 0.000000 Mn\n0.645745 0.395745 0.750000 Mn\n0.253497 0.750000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.125000 0.875000 0.250000 Si\n0.875000 0.125000 0.750000 Si\n0.375000 0.625000 0.750000 Si\n0.625000 0.375000 0.250000 Si\n0.856736 0.296483 0.412306 O\n0.474194 0.445153 0.160512 O\n0.151315 0.411418 0.116863 O\n0.411418 0.965547 0.616863 O\n0.203517 0.643264 0.087694 O\n0.554847 0.313682 0.339488 O\n0.588582 0.034453 0.383137 O\n0.034453 0.794556 0.883137 O\n0.054847 0.025806 0.339488 O\n0.525806 0.554847 0.839488 O\n0.974194 0.715360 0.160512 O\n0.884177 0.944431 0.087694 O\n0.356736 0.115823 0.412306 O\n0.205444 0.151315 0.616863 O\n0.944431 0.203517 0.587694 O\n0.465547 0.911418 0.116863 O\n0.703517 0.444431 0.087694 O\n0.313682 0.784640 0.839488 O\n0.965547 0.205444 0.116863 O\n0.848685 0.588582 0.883137 O\n0.088582 0.348685 0.383137 O\n0.643264 0.884177 0.587694 O\n0.534453 0.088582 0.883137 O\n0.215360 0.474194 0.660512 O\n0.445153 0.686318 0.660512 O\n0.444431 0.384177 0.587694 O\n0.186318 0.945153 0.160512 O\n0.715360 0.186318 0.660512 O\n0.794556 0.848685 0.383137 O\n0.651315 0.705444 0.116863 O\n0.296483 0.555569 0.912306 O\n0.384177 0.143264 0.087694 O\n0.555569 0.615823 0.412306 O\n0.945153 0.974194 0.660512 O\n0.055569 0.796483 0.412306 O\n0.294556 0.534453 0.383137 O\n0.284640 0.813682 0.339488 O\n0.348685 0.294556 0.883137 O\n0.143264 0.703517 0.587694 O\n0.115823 0.055569 0.912306 O\n0.705444 0.465547 0.616863 O\n0.025806 0.284640 0.839488 O\n0.615823 0.856736 0.912306 O\n0.813682 0.054847 0.839488 O\n0.911418 0.651315 0.616863 O\n0.796483 0.356736 0.912306 O\n0.686318 0.215360 0.160512 O\n0.784640 0.525806 0.339488 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Mn-O-Si",
"density": 4.446708833654047,
"density_atomic": 0.08857668078050855,
"volume": 903.1722491186883,
"volume_molar": 6.7987880183981595,
"formula_full": "Mn28 Si4 O48",
"formula_reduced": "Mn7SiO12",
"formula_anonymous": "AB7C12",
"energy": -674.07935391,
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"updated_at": "2021-11-28T01:38:23.696000Z",
"spacegroup": 142
},
{
"id": "mp-1245072",
"created_at": "2022-09-04T14:42:11.154777Z",
"structure_string": "Cr16 Fe16 O48\n1.0\n10.346688 0.162152 0.314194\n0.152939 10.116540 0.433764\n0.300811 0.432292 9.942615\nCr Fe O\n16 16 48\ndirect\n0.987240 0.002840 0.384784 Cr\n0.462370 0.082935 0.979541 Cr\n0.670741 0.053732 0.384887 Cr\n0.569424 0.445757 0.521525 Cr\n0.722747 0.212647 0.812518 Cr\n0.252228 0.635572 0.536598 Cr\n0.873836 0.700747 0.780961 Cr\n0.284159 0.313367 0.476060 Cr\n0.202558 0.182307 0.858008 Cr\n0.778813 0.800526 0.424885 Cr\n0.139360 0.460265 0.750666 Cr\n0.795600 0.438178 0.311809 Cr\n0.487127 0.722484 0.597371 Cr\n0.115948 0.695668 0.980386 Cr\n0.510646 0.708390 0.288183 Cr\n0.455967 0.143901 0.635359 Cr\n0.649817 0.527195 0.046860 Fe\n0.231326 0.354829 0.044514 Fe\n0.252605 0.995971 0.479065 Fe\n0.710660 0.001338 0.069613 Fe\n0.735830 0.491811 0.747405 Fe\n0.988224 0.063159 0.045499 Fe\n0.522395 0.285450 0.232201 Fe\n0.556911 0.767905 0.934547 Fe\n0.698855 0.933633 0.701187 Fe\n0.248752 0.563654 0.259301 Fe\n0.999350 0.107140 0.709464 Fe\n0.303662 0.861395 0.770213 Fe\n0.905707 0.682132 0.189266 Fe\n0.145620 0.813109 0.245716 Fe\n0.943045 0.399395 0.980742 Fe\n0.475073 0.431642 0.839938 Fe\n0.337754 0.725250 0.223504 O\n0.214834 0.638596 0.712054 O\n0.081159 0.269827 0.732202 O\n0.710082 0.352804 0.630484 O\n0.777919 0.770435 0.628639 O\n0.510779 0.823467 0.745907 O\n0.713413 0.929751 0.260882 O\n0.470892 0.552255 0.967990 O\n0.151414 0.665094 0.397462 O\n0.590943 0.046388 0.570288 O\n0.099730 0.624168 0.163666 O\n0.964112 0.828888 0.363834 O\n0.536638 0.169117 0.813357 O\n0.313348 0.069033 0.725897 O\n0.073871 0.047845 0.540493 O\n0.915659 0.352968 0.375979 O\n0.554575 0.547467 0.682581 O\n0.658291 0.375644 0.898692 O\n0.002074 0.764566 0.864498 O\n0.373553 0.133879 0.456274 O\n0.319940 0.829846 0.553855 O\n0.438519 0.915936 0.995435 O\n0.265912 0.759639 0.939243 O\n0.582713 0.788466 0.439090 O\n0.827394 0.144250 0.972461 O\n0.819570 0.081007 0.713727 O\n0.303857 0.388312 0.218394 O\n0.121297 0.504579 0.949120 O\n0.689552 0.910039 0.897162 O\n0.691164 0.211877 0.318338 O\n0.791517 0.621353 0.350042 O\n0.298137 0.364656 0.837765 O\n0.923234 0.509538 0.776421 O\n0.190254 0.459449 0.553052 O\n0.311665 0.170996 0.019495 O\n0.079119 0.251462 0.012234 O\n0.829792 0.497026 0.119456 O\n0.439015 0.322869 0.587352 O\n0.712416 0.642558 0.868511 O\n0.951759 0.093726 0.232202 O\n0.031274 0.857765 0.097153 O\n0.555762 0.139931 0.111825 O\n0.083077 0.034537 0.868869 O\n0.601981 0.712487 0.122531 O\n0.811980 0.985852 0.474546 O\n0.174878 0.977745 0.314651 O\n0.422256 0.594417 0.464489 O\n0.598152 0.437595 0.321609 O\n",
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"elements": [
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"Fe",
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],
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"density": 3.9903229050967735,
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"volume": 1037.6192680790436,
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"formula_full": "Cr16 Fe16 O48",
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"spacegroup": 1
},
{
"id": "mp-1099653",
"created_at": "2022-09-04T14:39:36.037773Z",
"structure_string": "Sr8 Ca24 Fe4 Co28 O80\n1.0\n-0.005044 -0.001664 10.707882\n11.188928 0.005784 -0.004448\n-5.584059 15.341254 -5.354696\nSr Ca Fe Co O\n8 24 4 28 80\ndirect\n0.307801 0.563553 0.607630 Sr\n0.806330 0.061999 0.610210 Sr\n0.198462 0.439246 0.893653 Sr\n0.052959 0.291173 0.607770 Sr\n0.056414 0.799387 0.610493 Sr\n0.561442 0.297682 0.609689 Sr\n0.451113 0.204306 0.891568 Sr\n0.941332 0.199400 0.383657 Sr\n0.305448 0.063880 0.110429 Ca\n0.304958 0.059673 0.604839 Ca\n0.306745 0.570320 0.111831 Ca\n0.805455 0.067532 0.107577 Ca\n0.803798 0.566002 0.110483 Ca\n0.803268 0.566227 0.606867 Ca\n0.197914 0.433646 0.387981 Ca\n0.197154 0.926482 0.389177 Ca\n0.195934 0.933334 0.895720 Ca\n0.696605 0.436360 0.390662 Ca\n0.699061 0.430543 0.895642 Ca\n0.692662 0.935694 0.389015 Ca\n0.697938 0.938720 0.892212 Ca\n0.053367 0.291320 0.110567 Ca\n0.059675 0.792867 0.110520 Ca\n0.556899 0.294543 0.111921 Ca\n0.552756 0.795176 0.110822 Ca\n0.555314 0.795527 0.607016 Ca\n0.449362 0.207571 0.388155 Ca\n0.445085 0.707005 0.389447 Ca\n0.442933 0.714728 0.895498 Ca\n0.943191 0.206124 0.893330 Ca\n0.946880 0.703138 0.388704 Ca\n0.949352 0.709155 0.894742 Ca\n0.102092 0.594581 0.749175 Fe\n0.615526 0.600019 0.755544 Fe\n0.363100 0.412600 0.751989 Fe\n0.361947 0.909906 0.751776 Fe\n0.007299 0.000287 0.002417 Co\n-0.000923 0.992628 0.491260 Co\n0.007218 0.502081 0.005541 Co\n0.000519 0.498619 0.495009 Co\n0.507099 0.001192 0.002941 Co\n0.503020 0.998406 0.495453 Co\n0.507661 0.503492 0.003622 Co\n0.505532 0.499398 0.494987 Co\n0.255931 0.251375 0.004806 Co\n0.253839 0.244449 0.493884 Co\n0.256787 0.752995 0.003534 Co\n0.254922 0.747113 0.497336 Co\n0.758730 0.252704 0.006633 Co\n0.748982 0.248895 0.490878 Co\n0.756298 0.751556 0.000687 Co\n0.749927 0.746798 0.492925 Co\n0.110215 0.089681 0.246892 Co\n0.109414 0.091825 0.755676 Co\n0.107081 0.591998 0.248354 Co\n0.605953 0.094247 0.249778 Co\n0.608864 0.091324 0.747725 Co\n0.607964 0.594850 0.249268 Co\n0.356891 0.405954 0.248535 Co\n0.358752 0.906372 0.251202 Co\n0.857857 0.409305 0.249804 Co\n0.857798 0.408315 0.753298 Co\n0.856981 0.901105 0.245768 Co\n0.857014 0.902221 0.752996 Co\n0.121479 0.108592 0.488469 O\n0.127817 0.125943 0.991755 O\n0.122667 0.614861 0.481641 O\n0.123941 0.626130 0.991395 O\n0.616598 0.123242 0.480789 O\n0.629483 0.125889 0.994380 O\n0.620236 0.618645 0.485002 O\n0.630040 0.631208 0.989942 O\n0.130282 0.386593 0.016981 O\n0.137267 0.366097 0.502820 O\n0.136521 0.883504 0.015324 O\n0.134979 0.872553 0.505197 O\n0.639695 0.385949 0.018194 O\n0.639219 0.382600 0.508109 O\n0.634673 0.888902 0.016340 O\n0.632340 0.871297 0.506028 O\n0.365240 0.119736 0.483888 O\n0.379081 0.110822 0.993623 O\n0.372040 0.618394 0.482993 O\n0.379219 0.624007 0.994404 O\n0.864141 0.115682 0.483778 O\n0.874097 0.113372 0.988243 O\n0.866987 0.620794 0.483253 O\n0.877789 0.609816 0.989662 O\n0.381066 0.378483 0.017263 O\n0.387043 0.380629 0.502527 O\n0.387518 0.883477 0.017521 O\n0.382075 0.880774 0.508410 O\n0.884659 0.379031 0.015129 O\n0.879078 0.383957 0.508657 O\n0.885972 0.877489 0.015768 O\n0.881061 0.880246 0.500814 O\n0.090887 0.102769 0.141558 O\n0.083710 0.086147 0.644689 O\n0.088035 0.603195 0.141476 O\n0.076296 0.591909 0.635622 O\n0.589693 0.106499 0.144915 O\n0.581240 0.090361 0.637765 O\n0.588881 0.605986 0.143008 O\n0.588244 0.601220 0.640893 O\n0.444705 0.398545 0.356014 O\n0.451423 0.404579 0.862677 O\n0.442766 0.898306 0.358185 O\n0.456534 0.902115 0.863020 O\n0.945066 0.407084 0.357909 O\n0.941739 0.394828 0.858672 O\n0.945068 0.896773 0.354888 O\n0.946729 0.895496 0.860453 O\n0.335538 0.287199 0.142172 O\n0.334394 0.289298 0.640786 O\n0.339621 0.789379 0.145700 O\n0.336169 0.793773 0.639426 O\n0.842689 0.288982 0.145036 O\n0.828258 0.300078 0.643036 O\n0.837075 0.784626 0.139306 O\n0.829882 0.793319 0.642650 O\n0.192552 0.207718 0.354381 O\n0.192781 0.206706 0.863858 O\n0.194516 0.706163 0.354502 O\n0.199027 0.714750 0.858163 O\n0.686355 0.211198 0.359543 O\n0.692858 0.207631 0.855217 O\n0.692616 0.711877 0.354833 O\n0.707762 0.721246 0.864858 O\n0.424791 0.066744 0.249299 O\n0.424265 0.065658 0.743967 O\n0.425580 0.567026 0.249336 O\n0.434964 0.575849 0.758218 O\n0.925931 0.056019 0.239795 O\n0.929933 0.065494 0.758721 O\n0.924642 0.569114 0.248203 O\n0.922568 0.572168 0.752331 O\n0.174490 0.431454 0.248274 O\n0.182238 0.439867 0.750303 O\n0.176153 0.929478 0.249691 O\n0.185817 0.934996 0.760546 O\n0.675465 0.433473 0.249554 O\n0.679419 0.440820 0.760159 O\n0.677342 0.934911 0.249645 O\n0.673090 0.929859 0.750925 O\n",
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"volume_molar": 7.687753140155763,
"formula_full": "Sr8 Ca24 Fe4 Co28 O80",
"formula_reduced": "Sr2Ca6FeCo7O20",
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},
{
"id": "mp-1247575",
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"structure_string": "Sr4 Ca28 Mn28 Cr4 O84\n1.0\n11.026934 -0.047171 -0.146259\n-0.062411 15.529763 -0.006773\n-0.141866 -0.003562 11.020106\nSr Ca Mn Cr O\n4 28 28 4 84\ndirect\n0.996582 0.110822 0.508736 Sr\n0.510620 0.384796 0.987286 Sr\n0.240079 0.387363 0.246646 Sr\n0.230798 0.119817 0.242173 Sr\n0.992631 0.111039 0.006427 Ca\n0.008324 0.623885 0.510150 Ca\n0.012143 0.621562 0.994139 Ca\n0.542462 0.125666 0.476686 Ca\n0.548555 0.128685 0.986242 Ca\n0.529214 0.629976 0.512393 Ca\n0.533201 0.621637 0.973634 Ca\n0.499165 0.380038 0.513989 Ca\n0.517777 0.859247 0.982646 Ca\n0.493311 0.867864 0.510237 Ca\n0.965450 0.388610 0.004126 Ca\n0.958323 0.389369 0.502408 Ca\n0.956114 0.879518 0.002186 Ca\n0.968074 0.872542 0.510557 Ca\n0.235103 0.406195 0.762324 Ca\n0.228390 0.887500 0.271881 Ca\n0.220626 0.871608 0.736898 Ca\n0.760709 0.384891 0.252033 Ca\n0.736681 0.384839 0.753450 Ca\n0.764458 0.868764 0.258535 Ca\n0.738911 0.866985 0.749625 Ca\n0.222362 0.107611 0.737714 Ca\n0.237586 0.625842 0.261295 Ca\n0.268327 0.630854 0.738429 Ca\n0.776576 0.113473 0.251300 Ca\n0.782485 0.122026 0.754567 Ca\n0.781308 0.621939 0.252378 Ca\n0.771486 0.623125 0.758178 Ca\n0.993876 0.991613 0.757527 Mn\n0.002116 0.502562 0.252566 Mn\n0.996526 0.501167 0.753561 Mn\n0.505454 0.981244 0.228652 Mn\n0.507755 0.993309 0.736070 Mn\n0.509191 0.495446 0.245193 Mn\n0.495710 0.502576 0.746701 Mn\n0.241716 0.999113 0.514652 Mn\n0.251528 0.520557 0.008384 Mn\n0.237537 0.497909 0.509806 Mn\n0.742960 0.999529 0.995312 Mn\n0.742984 0.997516 0.497107 Mn\n0.752701 0.504074 0.000720 Mn\n0.743771 0.504411 0.502706 Mn\n0.267356 0.245638 0.463554 Mn\n0.259642 0.755612 0.975267 Mn\n0.248565 0.751494 0.498639 Mn\n0.759739 0.249516 0.004433 Mn\n0.748526 0.250793 0.505795 Mn\n0.754127 0.746464 0.999899 Mn\n0.752527 0.745947 0.505598 Mn\n0.995435 0.256963 0.764117 Mn\n0.997953 0.750343 0.263115 Mn\n0.996759 0.749903 0.748953 Mn\n0.523586 0.257066 0.257351 Mn\n0.511553 0.248084 0.749957 Mn\n0.520328 0.748961 0.262520 Mn\n0.503936 0.747535 0.747984 Mn\n0.993748 0.995622 0.253355 Cr\n0.236488 0.991686 0.013108 Cr\n0.266427 0.231605 0.940140 Cr\n0.985173 0.253113 0.269061 Cr\n0.098315 0.771065 0.608106 O\n0.592948 0.256249 0.101158 O\n0.576009 0.251084 0.587495 O\n0.596711 0.754363 0.108276 O\n0.603103 0.762333 0.602057 O\n0.403806 0.200814 0.350535 O\n0.394513 0.181985 0.857308 O\n0.407025 0.696481 0.360090 O\n0.408856 0.729899 0.896949 O\n0.908728 0.240520 0.408357 O\n0.911353 0.236966 0.921355 O\n0.893021 0.729979 0.407340 O\n0.898048 0.733136 0.900745 O\n0.147530 0.251289 0.313459 O\n0.178529 0.252754 0.801119 O\n0.159956 0.749434 0.336768 O\n0.145213 0.737781 0.846997 O\n0.659500 0.220200 0.346887 O\n0.657993 0.228801 0.857731 O\n0.659185 0.721637 0.354333 O\n0.649148 0.727804 0.854852 O\n0.355831 0.765219 0.643512 O\n0.865033 0.276153 0.150240 O\n0.858377 0.276083 0.650957 O\n0.866494 0.769993 0.140986 O\n0.851912 0.770726 0.647241 O\n0.361043 0.516861 0.160146 O\n0.350545 0.496431 0.642945 O\n0.349768 0.002526 0.160339 O\n0.347128 0.996048 0.663024 O\n0.861333 0.486910 0.143032 O\n0.853322 0.479840 0.644786 O\n0.845456 0.977913 0.140760 O\n0.852571 0.979666 0.647852 O\n0.145355 0.008689 0.366224 O\n0.149715 0.002886 0.861097 O\n0.148591 0.511278 0.357826 O\n0.146971 0.526440 0.859912 O\n0.625564 0.023470 0.339865 O\n0.635578 0.031505 0.848251 O\n0.625349 0.530057 0.364351 O\n0.640715 0.514308 0.857434 O\n0.387966 0.513022 0.899234 O\n0.879191 0.011014 0.387361 O\n0.887163 0.011532 0.895924 O\n0.888106 0.520202 0.390643 O\n0.892138 0.516897 0.895125 O\n0.111483 0.481533 0.104019 O\n0.096833 0.476336 0.616515 O\n0.099566 0.972244 0.110401 O\n0.097819 0.978353 0.621385 O\n0.615438 0.495120 0.109748 O\n0.601176 0.488237 0.609283 O\n0.587568 0.992260 0.077678 O\n0.590864 0.994447 0.582004 O\n0.993732 0.380937 0.290754 O\n0.014809 0.379061 0.798365 O\n0.998398 0.871529 0.292939 O\n0.000554 0.871545 0.794813 O\n0.478214 0.378233 0.291361 O\n0.485704 0.375200 0.761441 O\n0.473128 0.869477 0.292348 O\n0.517884 0.870771 0.776262 O\n0.489086 0.625404 0.720283 O\n0.993122 0.127679 0.219721 O\n0.001950 0.128397 0.735213 O\n0.006189 0.628247 0.216330 O\n0.985753 0.625349 0.716948 O\n0.213525 0.135842 0.018629 O\n0.236396 0.128166 0.531800 O\n0.224870 0.653860 0.055355 O\n0.229067 0.625866 0.523848 O\n0.755233 0.124744 0.038854 O\n0.752803 0.124876 0.538114 O\n0.749449 0.625550 0.035716 O\n0.744872 0.625299 0.547285 O\n0.282096 0.372390 0.484610 O\n0.293112 0.326643 0.021920 O\n0.281596 0.880606 0.474661 O\n0.295886 0.876047 0.988266 O\n0.738852 0.378113 0.464272 O\n0.750229 0.376534 0.970915 O\n0.744288 0.871301 0.466410 O\n0.739933 0.872696 0.965096 O\n",
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"elements": [
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"Mn",
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],
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"density": 4.015715021349037,
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"formula_full": "Sr4 Ca28 Mn28 Cr4 O84",
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},
{
"id": "mp-1247573",
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"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n11.077813 -0.028278 -0.167817\n-0.036263 15.561633 -0.043267\n-0.164800 -0.026235 11.220544\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.998886 0.114412 0.516849 Sr\n0.511589 0.377688 0.001766 Sr\n0.247221 0.385911 0.247908 Sr\n0.229161 0.123868 0.243620 Sr\n0.980286 0.121015 0.020776 Ca\n0.992284 0.614149 0.516238 Ca\n0.982893 0.615772 0.020034 Ca\n0.539466 0.129977 0.478131 Ca\n0.546279 0.121103 0.983302 Ca\n0.546088 0.629820 0.481456 Ca\n0.549634 0.628184 0.978667 Ca\n0.515780 0.375067 0.482599 Ca\n0.526875 0.870790 0.987870 Ca\n0.516945 0.870292 0.476688 Ca\n0.963593 0.385192 0.007931 Ca\n0.955497 0.387047 0.508948 Ca\n0.956872 0.878419 0.005721 Ca\n0.952740 0.880705 0.514551 Ca\n0.236653 0.397763 0.743089 Ca\n0.239227 0.882633 0.283923 Ca\n0.236035 0.891916 0.751539 Ca\n0.760684 0.385709 0.255838 Ca\n0.773799 0.374189 0.767362 Ca\n0.747472 0.867689 0.255290 Ca\n0.747423 0.869991 0.752584 Ca\n0.227828 0.114049 0.739457 Ca\n0.226623 0.619924 0.245978 Ca\n0.224788 0.619690 0.740009 Ca\n0.769374 0.115879 0.250350 Ca\n0.778285 0.122720 0.754412 Ca\n0.779008 0.622126 0.253535 Ca\n0.783609 0.621311 0.756078 Ca\n0.989165 0.990376 0.266275 Ti\n0.245973 0.974003 0.025207 Ti\n0.259570 0.244501 0.944124 Ti\n0.984500 0.253229 0.278431 Ti\n0.992198 0.995429 0.758634 Mn\n0.998888 0.498405 0.259815 Mn\n0.998387 0.497438 0.757211 Mn\n0.503269 0.992125 0.227067 Mn\n0.504696 0.986305 0.726869 Mn\n0.506120 0.503520 0.235813 Mn\n0.502839 0.487799 0.731724 Mn\n0.245957 0.998733 0.517829 Mn\n0.232859 0.517422 0.017040 Mn\n0.244508 0.503923 0.514698 Mn\n0.749680 0.999314 0.993651 Mn\n0.737393 0.001664 0.499432 Mn\n0.747872 0.501985 0.998579 Mn\n0.743085 0.503224 0.501280 Mn\n0.272674 0.249280 0.469683 Mn\n0.271200 0.739043 0.949998 Mn\n0.272277 0.739089 0.463364 Mn\n0.755908 0.247509 0.005599 Mn\n0.745395 0.249626 0.509608 Mn\n0.758577 0.747869 0.001854 Mn\n0.754954 0.747893 0.503996 Mn\n0.997067 0.252539 0.767439 Mn\n0.996973 0.751037 0.268207 Mn\n0.999881 0.754746 0.763439 Mn\n0.522727 0.252673 0.252267 Mn\n0.506909 0.253722 0.757262 Mn\n0.507985 0.745333 0.246298 Mn\n0.509958 0.745679 0.749143 Mn\n0.594399 0.248113 0.098536 O\n0.568116 0.255417 0.592863 O\n0.594651 0.755196 0.092163 O\n0.587653 0.756902 0.591516 O\n0.403603 0.204437 0.351167 O\n0.392300 0.188361 0.875334 O\n0.399140 0.677693 0.352249 O\n0.400626 0.676768 0.851224 O\n0.906460 0.237627 0.413489 O\n0.904339 0.238773 0.920231 O\n0.904921 0.735913 0.421553 O\n0.909563 0.737522 0.918934 O\n0.148776 0.253897 0.324623 O\n0.176621 0.256608 0.797036 O\n0.165665 0.750645 0.310387 O\n0.172976 0.755883 0.792019 O\n0.655229 0.218694 0.349368 O\n0.657564 0.228592 0.858052 O\n0.658232 0.728830 0.354002 O\n0.660460 0.726443 0.853479 O\n0.860911 0.266823 0.153283 O\n0.863034 0.269004 0.652378 O\n0.861012 0.773425 0.150448 O\n0.858849 0.775794 0.650371 O\n0.354995 0.518795 0.143216 O\n0.350884 0.514986 0.660159 O\n0.362716 0.034153 0.115726 O\n0.347922 0.006178 0.661569 O\n0.853876 0.487605 0.139629 O\n0.848699 0.482120 0.643671 O\n0.865482 0.976427 0.154259 O\n0.839457 0.981703 0.642393 O\n0.156719 0.005015 0.366663 O\n0.196770 0.009680 0.878853 O\n0.162270 0.506699 0.363565 O\n0.160168 0.506842 0.861860 O\n0.633651 0.022586 0.348964 O\n0.626074 0.025463 0.834231 O\n0.637517 0.526415 0.352567 O\n0.628797 0.517334 0.846605 O\n0.886142 0.009795 0.396329 O\n0.896589 0.014965 0.899967 O\n0.888304 0.514854 0.396136 O\n0.889845 0.513825 0.892094 O\n0.097851 0.476123 0.120655 O\n0.096460 0.474971 0.619473 O\n0.114102 0.967095 0.121225 O\n0.097740 0.975132 0.624626 O\n0.605229 0.504253 0.093759 O\n0.587559 0.497305 0.584346 O\n0.604967 0.989823 0.083806 O\n0.582258 0.994606 0.576199 O\n0.983252 0.375926 0.293430 O\n0.995957 0.373087 0.798256 O\n0.002240 0.873429 0.303708 O\n0.006603 0.876980 0.803495 O\n0.482679 0.375819 0.268156 O\n0.447988 0.377339 0.788412 O\n0.456158 0.871229 0.275578 O\n0.472371 0.872586 0.786880 O\n0.995074 0.122608 0.235990 O\n0.007340 0.125496 0.737776 O\n0.998326 0.628396 0.229994 O\n0.999867 0.631128 0.725456 O\n0.175076 0.177462 0.040103 O\n0.232434 0.130531 0.533971 O\n0.197221 0.641365 0.038159 O\n0.209888 0.630461 0.534824 O\n0.758503 0.121746 0.038575 O\n0.746941 0.125706 0.542606 O\n0.760484 0.628056 0.035428 O\n0.754546 0.625634 0.544133 O\n0.299952 0.378803 0.498620 O\n0.287990 0.348217 0.014658 O\n0.296080 0.872940 0.492735 O\n0.303714 0.864529 0.004322 O\n0.737765 0.375563 0.467086 O\n0.746985 0.373333 0.976683 O\n0.739134 0.874213 0.465508 O\n0.745894 0.874336 0.961356 O\n",
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"elements": [
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],
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"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
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{
"id": "mp-1247661",
"created_at": "2022-09-04T14:41:00.279206Z",
"structure_string": "Ca32 Ti4 Mn28 O80\n1.0\n11.034405 -0.045242 -0.209710\n-0.058270 15.453449 -0.016838\n-0.206028 -0.006170 11.186111\nCa Ti Mn O\n32 4 28 80\ndirect\n0.995402 0.110719 0.523576 Ca\n0.982429 0.122601 0.022362 Ca\n0.993802 0.614115 0.518842 Ca\n0.987344 0.614455 0.018479 Ca\n0.542732 0.130377 0.476585 Ca\n0.546181 0.121925 0.981685 Ca\n0.545569 0.628847 0.479800 Ca\n0.549175 0.628306 0.976843 Ca\n0.517971 0.372111 0.996255 Ca\n0.516873 0.373074 0.482181 Ca\n0.526374 0.871791 0.984357 Ca\n0.517526 0.870990 0.475688 Ca\n0.960384 0.383753 0.009465 Ca\n0.958122 0.386834 0.511082 Ca\n0.956907 0.879215 0.007323 Ca\n0.953788 0.880465 0.515146 Ca\n0.246344 0.394416 0.259856 Ca\n0.238910 0.398589 0.756459 Ca\n0.243872 0.884968 0.279685 Ca\n0.237205 0.894001 0.750187 Ca\n0.757251 0.375953 0.255651 Ca\n0.765167 0.377926 0.764626 Ca\n0.743993 0.869986 0.253350 Ca\n0.747162 0.869243 0.753813 Ca\n0.226315 0.125769 0.239109 Ca\n0.223957 0.117114 0.736431 Ca\n0.225317 0.619483 0.249535 Ca\n0.225946 0.618324 0.741322 Ca\n0.773785 0.118431 0.252131 Ca\n0.776438 0.122296 0.752678 Ca\n0.780095 0.622323 0.255093 Ca\n0.783444 0.623340 0.755146 Ca\n0.992789 0.992276 0.268744 Ti\n0.243602 0.974923 0.025972 Ti\n0.262700 0.245925 0.946739 Ti\n0.994546 0.252993 0.278757 Ti\n0.991632 0.996532 0.758779 Mn\n0.995436 0.496578 0.261632 Mn\n0.997778 0.497242 0.760161 Mn\n0.502603 0.995841 0.228570 Mn\n0.502648 0.987209 0.723631 Mn\n0.505327 0.494983 0.233070 Mn\n0.505762 0.488724 0.732989 Mn\n0.242563 0.003370 0.512884 Mn\n0.236406 0.509827 0.023512 Mn\n0.244292 0.501605 0.516228 Mn\n0.749403 0.000234 0.995296 Mn\n0.740531 0.001960 0.498699 Mn\n0.744518 0.501112 0.998760 Mn\n0.743953 0.502296 0.500141 Mn\n0.270908 0.246626 0.457115 Mn\n0.273616 0.738303 0.951581 Mn\n0.271957 0.741325 0.463578 Mn\n0.754302 0.247011 0.003814 Mn\n0.753682 0.248978 0.504982 Mn\n0.758144 0.747785 0.003608 Mn\n0.755458 0.747971 0.503684 Mn\n0.993055 0.253875 0.765376 Mn\n0.997118 0.751565 0.268850 Mn\n0.001487 0.754980 0.766082 Mn\n0.513856 0.247881 0.247256 Mn\n0.504227 0.252353 0.756204 Mn\n0.507582 0.745304 0.245307 Mn\n0.507746 0.746169 0.746689 Mn\n0.593373 0.251398 0.093391 O\n0.557636 0.252756 0.592232 O\n0.592929 0.755480 0.091970 O\n0.588076 0.757466 0.591235 O\n0.397911 0.186439 0.345500 O\n0.390388 0.187930 0.874141 O\n0.398811 0.681197 0.353465 O\n0.400813 0.675734 0.849315 O\n0.934144 0.233827 0.423463 O\n0.903268 0.238190 0.919261 O\n0.906857 0.735200 0.422704 O\n0.910114 0.737020 0.921218 O\n0.162735 0.260203 0.296902 O\n0.172337 0.256755 0.803390 O\n0.166395 0.752304 0.308441 O\n0.174799 0.756150 0.793346 O\n0.663015 0.225881 0.351330 O\n0.656030 0.226396 0.856126 O\n0.658181 0.728801 0.353196 O\n0.659819 0.729172 0.853496 O\n0.865525 0.265838 0.154159 O\n0.855103 0.272964 0.653446 O\n0.859153 0.773690 0.152566 O\n0.859459 0.774469 0.652099 O\n0.346558 0.512977 0.162171 O\n0.350782 0.510787 0.662458 O\n0.352922 0.033828 0.127672 O\n0.346959 0.012912 0.656056 O\n0.847733 0.484357 0.142095 O\n0.849708 0.483494 0.643100 O\n0.864837 0.979329 0.156971 O\n0.838842 0.980365 0.643585 O\n0.162259 0.008957 0.356958 O\n0.196567 0.012069 0.878060 O\n0.157550 0.505598 0.367139 O\n0.160472 0.506884 0.869548 O\n0.638977 0.023795 0.347469 O\n0.624930 0.022042 0.834670 O\n0.633645 0.524124 0.348504 O\n0.634929 0.521523 0.842730 O\n0.893690 0.013902 0.400466 O\n0.896426 0.017022 0.899669 O\n0.887791 0.518214 0.397183 O\n0.889293 0.513660 0.894513 O\n0.097480 0.469527 0.125732 O\n0.099223 0.474074 0.625094 O\n0.109971 0.964015 0.117314 O\n0.095243 0.977407 0.622724 O\n0.591508 0.497798 0.083206 O\n0.589881 0.494719 0.584910 O\n0.600744 0.990882 0.082955 O\n0.584508 0.995025 0.575407 O\n0.978684 0.376178 0.300815 O\n0.993978 0.374220 0.800671 O\n0.002421 0.874322 0.306257 O\n0.008347 0.877600 0.805546 O\n0.473558 0.372441 0.273615 O\n0.458062 0.378167 0.796416 O\n0.460669 0.872099 0.274994 O\n0.463155 0.873236 0.783604 O\n0.002378 0.123976 0.233827 O\n0.002302 0.127924 0.730172 O\n0.999438 0.627286 0.227271 O\n0.001552 0.629837 0.728527 O\n0.181565 0.177367 0.044596 O\n0.211463 0.133928 0.531323 O\n0.205785 0.636448 0.040210 O\n0.212256 0.630729 0.535903 O\n0.757328 0.122582 0.040496 O\n0.753559 0.125662 0.541576 O\n0.757689 0.626621 0.038133 O\n0.752691 0.624982 0.542710 O\n0.299313 0.378219 0.486271 O\n0.298352 0.354781 0.004362 O\n0.295693 0.876703 0.490274 O\n0.304565 0.865374 0.006418 O\n0.741882 0.374673 0.465258 O\n0.741488 0.372813 0.973150 O\n0.740872 0.876176 0.463420 O\n0.746195 0.875080 0.963484 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.73794374770729,
"density_atomic": 0.07552106434010536,
"volume": 1906.7527882221461,
"volume_molar": 7.974120614719608,
"formula_full": "Ca32 Ti4 Mn28 O80",
"formula_reduced": "Ca8TiMn7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1132.9523685,
"energy_per_atom": -7.86772478125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1031.2883685,
"band_gap": 0.1053000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 116.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.558000Z",
"spacegroup": 1
},
{
"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,
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"formation_energy": null,
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"energy_uncorrected": -1038.11618456,
"band_gap": 0.0,
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"total_magnetization": 115.9992381,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
"id": "mp-1099745",
"created_at": "2022-09-04T14:45:36.608264Z",
"structure_string": "Sr4 Ca28 Fe8 Co24 O80\n1.0\n-0.036398 0.007071 10.660556\n11.161460 0.007159 -0.037604\n-5.552895 15.220941 -5.302001\nSr Ca Fe Co O\n4 28 8 24 80\ndirect\n0.302812 0.561227 0.607308 Sr\n0.054714 0.297241 0.609537 Sr\n0.555711 0.293589 0.610401 Sr\n0.450524 0.200828 0.890809 Sr\n0.304417 0.069404 0.108588 Ca\n0.301961 0.065781 0.605071 Ca\n0.306375 0.567903 0.111609 Ca\n0.805665 0.064451 0.108546 Ca\n0.801794 0.065557 0.606412 Ca\n0.808683 0.565890 0.110577 Ca\n0.809109 0.567086 0.606004 Ca\n0.189174 0.433190 0.387696 Ca\n0.197038 0.434558 0.896918 Ca\n0.193019 0.930628 0.389322 Ca\n0.195894 0.936898 0.894715 Ca\n0.701656 0.434544 0.389987 Ca\n0.701658 0.431443 0.897762 Ca\n0.696422 0.930033 0.388762 Ca\n0.696921 0.937114 0.894914 Ca\n0.056195 0.293537 0.108717 Ca\n0.052075 0.793545 0.108821 Ca\n0.054454 0.787145 0.604616 Ca\n0.558266 0.291939 0.110130 Ca\n0.556149 0.792418 0.111300 Ca\n0.555566 0.793835 0.608092 Ca\n0.443033 0.207640 0.388151 Ca\n0.448140 0.705647 0.388706 Ca\n0.446481 0.714468 0.896079 Ca\n0.941709 0.208462 0.389297 Ca\n0.950029 0.209522 0.894720 Ca\n0.947137 0.703628 0.389515 Ca\n0.945113 0.714997 0.895366 Ca\n0.103836 0.088520 0.749850 Fe\n0.105278 0.597633 0.752974 Fe\n0.611733 0.597050 0.754108 Fe\n0.359329 0.412559 0.755346 Fe\n0.354663 0.909224 0.248779 Fe\n0.356131 0.907011 0.748158 Fe\n0.857465 0.410676 0.753344 Fe\n0.854777 0.908074 0.750757 Fe\n0.005732 0.001292 0.000997 Co\n0.003818 0.997886 0.498063 Co\n0.006869 0.500805 0.001288 Co\n0.001560 0.498163 0.494145 Co\n0.507162 0.000024 0.003350 Co\n0.502384 0.993659 0.492880 Co\n0.507995 0.500572 0.001778 Co\n0.504772 0.499109 0.495926 Co\n0.257021 0.251933 0.002270 Co\n0.247927 0.245462 0.491667 Co\n0.256516 0.752108 0.003031 Co\n0.254742 0.748447 0.497763 Co\n0.759491 0.250134 0.004129 Co\n0.752765 0.247598 0.495837 Co\n0.755868 0.750545 0.001177 Co\n0.758006 0.749489 0.499907 Co\n0.104316 0.092606 0.247860 Co\n0.109570 0.594528 0.249547 Co\n0.608942 0.094236 0.249896 Co\n0.610795 0.091931 0.749613 Co\n0.608907 0.593788 0.249669 Co\n0.357763 0.406664 0.249510 Co\n0.857964 0.406160 0.249556 Co\n0.857235 0.905019 0.249849 Co\n0.124670 0.121136 0.483670 O\n0.123617 0.121799 0.988511 O\n0.117755 0.615237 0.480086 O\n0.126994 0.628112 0.989484 O\n0.616533 0.113346 0.485288 O\n0.630129 0.119203 0.993563 O\n0.628252 0.626155 0.486829 O\n0.623479 0.617432 0.992031 O\n0.139470 0.385153 0.015862 O\n0.126168 0.376226 0.504006 O\n0.137271 0.884662 0.017715 O\n0.134190 0.880090 0.508724 O\n0.642464 0.381734 0.019174 O\n0.628315 0.382804 0.505252 O\n0.633350 0.877728 0.014738 O\n0.637190 0.881631 0.514370 O\n0.367990 0.109677 0.480466 O\n0.374969 0.116453 0.993887 O\n0.379318 0.612425 0.485519 O\n0.371971 0.616736 0.985009 O\n0.870256 0.112020 0.484470 O\n0.874431 0.116915 0.986773 O\n0.874371 0.615054 0.482222 O\n0.874630 0.617030 0.989073 O\n0.390535 0.389809 0.014545 O\n0.376704 0.370907 0.503394 O\n0.383228 0.879163 0.014774 O\n0.389818 0.883857 0.507817 O\n0.887297 0.381492 0.013863 O\n0.880833 0.387875 0.510167 O\n0.887461 0.885533 0.016618 O\n0.881807 0.876007 0.509921 O\n0.085943 0.103547 0.141578 O\n0.087605 0.093719 0.638655 O\n0.086656 0.604080 0.141838 O\n0.079357 0.598628 0.638077 O\n0.587923 0.102645 0.143014 O\n0.591961 0.094971 0.642232 O\n0.586920 0.603859 0.142218 O\n0.588760 0.600160 0.640360 O\n0.445993 0.397784 0.356962 O\n0.456709 0.401909 0.863814 O\n0.450331 0.890893 0.356534 O\n0.448223 0.901124 0.860004 O\n0.940237 0.401206 0.359989 O\n0.952109 0.396659 0.861530 O\n0.943411 0.895700 0.357187 O\n0.950645 0.898554 0.860797 O\n0.337085 0.291285 0.142172 O\n0.331127 0.291369 0.642865 O\n0.338936 0.784981 0.140090 O\n0.336773 0.790821 0.636649 O\n0.841369 0.287919 0.144114 O\n0.828138 0.288046 0.641749 O\n0.836038 0.788585 0.142669 O\n0.840676 0.786877 0.640297 O\n0.192039 0.210525 0.354497 O\n0.192994 0.212500 0.859617 O\n0.197533 0.709648 0.357083 O\n0.197859 0.720034 0.861062 O\n0.694670 0.210486 0.356994 O\n0.693739 0.207385 0.857676 O\n0.695529 0.710055 0.357256 O\n0.703389 0.719090 0.862879 O\n0.423854 0.069031 0.249177 O\n0.422972 0.062997 0.742023 O\n0.426098 0.568018 0.249830 O\n0.432053 0.573636 0.757869 O\n0.923642 0.067549 0.249751 O\n0.921118 0.069831 0.749874 O\n0.927263 0.566875 0.249705 O\n0.922879 0.572203 0.751675 O\n0.175188 0.432546 0.249121 O\n0.180439 0.442054 0.759547 O\n0.173171 0.931002 0.249300 O\n0.173559 0.928495 0.750290 O\n0.675915 0.432124 0.248860 O\n0.680221 0.438866 0.759910 O\n0.674754 0.932464 0.250141 O\n0.673506 0.926808 0.751176 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.228295341812704,
"density_atomic": 0.0794735323070775,
"volume": 1811.9239930546803,
"volume_molar": 7.577542592080935,
"formula_full": "Sr4 Ca28 Fe8 Co24 O80",
"formula_reduced": "SrCa7Fe2(Co3O10)2",
"formula_anonymous": "AB2C6D7E20",
"energy": -1015.59237154,
"energy_per_atom": -7.052724802361111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -903.27237154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.9980497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.281000Z",
"spacegroup": 1
},
{
"id": "mp-1077688",
"created_at": "2022-09-04T14:40:25.463455Z",
"structure_string": "Sr4 Ca28 Ti4 Mn28 O80\n1.0\n-0.013575 0.007979 10.904118\n11.162224 0.002347 -0.013689\n-5.570524 15.398541 -5.434344\nSr Ca Ti Mn O\n4 28 4 28 80\ndirect\n0.309781 0.561618 0.609732 Sr\n0.057249 0.297264 0.609917 Sr\n0.561453 0.300129 0.611166 Sr\n0.446669 0.202001 0.888029 Sr\n0.305832 0.066528 0.112438 Ca\n0.304320 0.059659 0.603470 Ca\n0.310704 0.565695 0.111053 Ca\n0.807378 0.069106 0.112970 Ca\n0.805438 0.061935 0.604916 Ca\n0.804411 0.562867 0.112088 Ca\n0.805175 0.565006 0.606141 Ca\n0.199617 0.435409 0.392337 Ca\n0.199968 0.436566 0.893089 Ca\n0.196555 0.934287 0.391516 Ca\n0.193260 0.936167 0.889254 Ca\n0.699873 0.435401 0.392831 Ca\n0.694897 0.432663 0.891565 Ca\n0.700281 0.935203 0.390973 Ca\n0.696568 0.938067 0.889433 Ca\n0.057958 0.295738 0.111580 Ca\n0.060523 0.794681 0.111324 Ca\n0.055332 0.795993 0.606692 Ca\n0.556824 0.298161 0.111402 Ca\n0.552176 0.793684 0.112578 Ca\n0.556613 0.794845 0.606872 Ca\n0.448634 0.206070 0.392189 Ca\n0.449234 0.705476 0.392076 Ca\n0.441247 0.702582 0.891368 Ca\n0.947385 0.204305 0.390778 Ca\n0.948578 0.205209 0.888924 Ca\n0.949131 0.705095 0.391681 Ca\n0.948354 0.705599 0.889662 Ca\n0.006461 0.001331 0.000699 Ti\n0.005867 0.500189 0.000033 Ti\n0.505679 0.000965 0.002293 Ti\n0.755622 0.751069 0.002171 Ti\n0.005195 0.996102 0.497420 Mn\n0.003815 0.499922 0.497639 Mn\n0.505930 0.998139 0.498132 Mn\n0.507020 0.501789 0.001575 Mn\n0.506625 0.501221 0.498268 Mn\n0.255595 0.251080 0.001632 Mn\n0.254377 0.248253 0.496310 Mn\n0.254860 0.751339 0.000621 Mn\n0.256523 0.749523 0.498284 Mn\n0.757198 0.249681 0.001109 Mn\n0.755338 0.248642 0.497587 Mn\n0.756786 0.749742 0.499037 Mn\n0.109294 0.093711 0.249748 Mn\n0.102885 0.093143 0.747139 Mn\n0.111864 0.595092 0.250577 Mn\n0.106546 0.599131 0.749098 Mn\n0.610107 0.095015 0.250696 Mn\n0.609120 0.092616 0.745604 Mn\n0.612742 0.595678 0.251981 Mn\n0.615875 0.601928 0.753693 Mn\n0.359075 0.404592 0.252302 Mn\n0.363555 0.404264 0.751942 Mn\n0.359634 0.904771 0.252969 Mn\n0.361602 0.904324 0.748473 Mn\n0.858904 0.403396 0.252151 Mn\n0.862335 0.404745 0.751049 Mn\n0.857602 0.904222 0.249843 Mn\n0.860806 0.904184 0.748683 Mn\n0.123359 0.117183 0.486038 O\n0.122480 0.119652 0.985006 O\n0.121285 0.620403 0.485315 O\n0.122649 0.620492 0.985995 O\n0.621821 0.117007 0.483871 O\n0.628013 0.116816 0.989316 O\n0.622820 0.619673 0.484571 O\n0.624590 0.621567 0.986344 O\n0.140334 0.380322 0.017213 O\n0.130350 0.377244 0.504820 O\n0.138581 0.883070 0.015354 O\n0.136753 0.879934 0.513009 O\n0.640918 0.376029 0.014091 O\n0.636085 0.380737 0.507959 O\n0.639277 0.880828 0.017511 O\n0.636449 0.878370 0.511677 O\n0.372923 0.114233 0.486631 O\n0.370962 0.116389 0.989736 O\n0.373704 0.616536 0.483625 O\n0.370212 0.623626 0.989238 O\n0.872351 0.113933 0.484550 O\n0.874816 0.116930 0.986820 O\n0.872568 0.617280 0.484697 O\n0.873884 0.614687 0.984196 O\n0.385550 0.383912 0.014344 O\n0.384623 0.380010 0.506547 O\n0.387984 0.883441 0.014245 O\n0.387697 0.882368 0.512095 O\n0.886966 0.383115 0.012842 O\n0.882629 0.384942 0.510213 O\n0.890033 0.886576 0.017243 O\n0.887720 0.882198 0.513827 O\n0.081429 0.096040 0.128039 O\n0.076170 0.083447 0.630938 O\n0.078446 0.594037 0.127401 O\n0.073485 0.589040 0.631358 O\n0.578424 0.095034 0.128013 O\n0.580625 0.083776 0.629612 O\n0.579764 0.593514 0.129540 O\n0.578399 0.591932 0.629210 O\n0.446294 0.408996 0.366893 O\n0.448792 0.413993 0.870773 O\n0.445865 0.907337 0.367900 O\n0.453612 0.907246 0.873166 O\n0.944033 0.409140 0.367084 O\n0.957749 0.405081 0.873942 O\n0.949756 0.903126 0.370460 O\n0.952304 0.905385 0.872531 O\n0.334361 0.290164 0.140283 O\n0.321967 0.293535 0.631754 O\n0.331127 0.792295 0.139599 O\n0.327986 0.789060 0.626697 O\n0.836031 0.291847 0.139277 O\n0.821473 0.284240 0.627075 O\n0.833762 0.779547 0.127442 O\n0.828759 0.783545 0.627154 O\n0.199174 0.212132 0.369381 O\n0.187387 0.208467 0.859973 O\n0.200351 0.715925 0.371093 O\n0.192747 0.713854 0.861880 O\n0.700037 0.214902 0.370786 O\n0.693053 0.205074 0.859991 O\n0.699637 0.716232 0.371877 O\n0.707830 0.724343 0.874953 O\n0.419201 0.071311 0.250523 O\n0.425049 0.075744 0.741779 O\n0.421619 0.570175 0.250055 O\n0.431540 0.573235 0.757303 O\n0.919897 0.078916 0.249883 O\n0.921156 0.082380 0.748180 O\n0.921172 0.568672 0.250047 O\n0.926639 0.581245 0.749435 O\n0.176281 0.418971 0.250684 O\n0.180928 0.438529 0.757768 O\n0.175335 0.918308 0.250522 O\n0.171734 0.930190 0.750753 O\n0.675336 0.419176 0.250505 O\n0.679511 0.432054 0.759450 O\n0.667915 0.919095 0.249469 O\n0.671217 0.927397 0.749832 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.969988603658636,
"density_atomic": 0.0768063207125673,
"volume": 1874.8456984275026,
"volume_molar": 7.84068381889648,
"formula_full": "Sr4 Ca28 Ti4 Mn28 O80",
"formula_reduced": "SrCa7TiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1134.9204714,
"energy_per_atom": -7.8813921625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1033.2564714,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.6730124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.132000Z",
"spacegroup": 1
},
{
"id": "mp-1076207",
"created_at": "2022-09-04T14:39:08.164046Z",
"structure_string": "Ca28 Mg4 Ti4 Mn28 O80\n1.0\n-0.024648 -0.057951 10.914664\n11.155274 0.014015 -0.024895\n-5.545438 15.023059 -5.524998\nCa Mg Ti Mn O\n28 4 4 28 80\ndirect\n0.306147 0.064840 0.605844 Ca\n0.309064 0.565163 0.608139 Ca\n0.807719 0.062112 0.605119 Ca\n0.802092 0.560472 0.109675 Ca\n0.806839 0.564761 0.608838 Ca\n0.195724 0.432206 0.390050 Ca\n0.203321 0.435512 0.895736 Ca\n0.194116 0.936386 0.388177 Ca\n0.190147 0.941622 0.893163 Ca\n0.694501 0.433201 0.391602 Ca\n0.686422 0.430357 0.889637 Ca\n0.690172 0.934116 0.389568 Ca\n0.692378 0.940768 0.889796 Ca\n0.055799 0.293584 0.111726 Ca\n0.051503 0.290181 0.605968 Ca\n0.056623 0.795144 0.608921 Ca\n0.555535 0.299666 0.111200 Ca\n0.557147 0.293511 0.606823 Ca\n0.547554 0.781109 0.112952 Ca\n0.557077 0.792473 0.607573 Ca\n0.441167 0.203292 0.386618 Ca\n0.444733 0.210019 0.892410 Ca\n0.444718 0.707067 0.388060 Ca\n0.432759 0.701195 0.885701 Ca\n0.939128 0.203442 0.386997 Ca\n0.945487 0.199034 0.890769 Ca\n0.953138 0.707395 0.391306 Ca\n0.947513 0.704925 0.890087 Ca\n0.282819 0.084886 0.123819 Mg\n0.276293 0.584585 0.119754 Mg\n0.778031 0.089553 0.121826 Mg\n0.032118 0.785308 0.124084 Mg\n0.013699 0.996718 0.008357 Ti\n0.005165 0.500107 0.996644 Ti\n0.504497 0.002138 0.002389 Ti\n0.758273 0.757765 0.003478 Ti\n0.004825 0.996194 0.496381 Mn\n0.008260 0.500157 0.499793 Mn\n0.503799 0.997714 0.497483 Mn\n0.505082 0.499581 0.000676 Mn\n0.507572 0.499186 0.498839 Mn\n0.260489 0.251692 0.005657 Mn\n0.254353 0.250927 0.498637 Mn\n0.261653 0.751964 0.001975 Mn\n0.259285 0.750173 0.500514 Mn\n0.758621 0.245086 0.000934 Mn\n0.755526 0.248486 0.498262 Mn\n0.755471 0.746685 0.497796 Mn\n0.091886 0.088134 0.245207 Mn\n0.107541 0.101393 0.750921 Mn\n0.108412 0.599912 0.250256 Mn\n0.105793 0.590367 0.750352 Mn\n0.594637 0.088931 0.245781 Mn\n0.610446 0.099738 0.748963 Mn\n0.598140 0.595505 0.247179 Mn\n0.615597 0.592927 0.752164 Mn\n0.355394 0.407104 0.246233 Mn\n0.355783 0.401155 0.748237 Mn\n0.339561 0.900747 0.240866 Mn\n0.364167 0.911224 0.751262 Mn\n0.858773 0.406105 0.251331 Mn\n0.858405 0.399392 0.750472 Mn\n0.850667 0.907378 0.245808 Mn\n0.864203 0.905001 0.750619 Mn\n0.122531 0.121305 0.488752 O\n0.117262 0.129577 0.984664 O\n0.124791 0.618334 0.482832 O\n0.121997 0.625122 0.980498 O\n0.619620 0.117678 0.483315 O\n0.619912 0.123308 0.979580 O\n0.623410 0.617231 0.483434 O\n0.624207 0.636146 0.988019 O\n0.164794 0.400022 0.034185 O\n0.140383 0.383351 0.518224 O\n0.179002 0.911737 0.026224 O\n0.139998 0.881322 0.517427 O\n0.643341 0.377484 0.009591 O\n0.639829 0.381019 0.516931 O\n0.678379 0.907934 0.028456 O\n0.636592 0.879066 0.512822 O\n0.371958 0.117632 0.487763 O\n0.371549 0.108784 0.981721 O\n0.373707 0.615378 0.481459 O\n0.368157 0.614804 0.979793 O\n0.869658 0.111458 0.480817 O\n0.873604 0.101772 0.989339 O\n0.872173 0.613330 0.478930 O\n0.868161 0.598617 0.979802 O\n0.392867 0.370947 0.011733 O\n0.387674 0.383867 0.513567 O\n0.412502 0.872791 0.016589 O\n0.389988 0.885560 0.517534 O\n0.898343 0.376528 0.017173 O\n0.888329 0.383682 0.514630 O\n0.933385 0.860875 0.026255 O\n0.884154 0.878052 0.507263 O\n0.101047 0.106669 0.133149 O\n0.073728 0.092174 0.632122 O\n0.090148 0.612772 0.129860 O\n0.081520 0.599749 0.629438 O\n0.594318 0.105530 0.128698 O\n0.581267 0.094740 0.631866 O\n0.593173 0.587443 0.133095 O\n0.582030 0.597899 0.629150 O\n0.452213 0.401480 0.368465 O\n0.447248 0.406390 0.866016 O\n0.438957 0.906173 0.367854 O\n0.465786 0.900561 0.873955 O\n0.954175 0.399655 0.370575 O\n0.969175 0.396673 0.875546 O\n0.955736 0.904715 0.368332 O\n0.960918 0.904095 0.876004 O\n0.340068 0.264170 0.130433 O\n0.329613 0.287851 0.632173 O\n0.338175 0.761734 0.127531 O\n0.336580 0.781768 0.630510 O\n0.825717 0.272622 0.129377 O\n0.832456 0.277335 0.627217 O\n0.848710 0.770524 0.130694 O\n0.835948 0.782994 0.627706 O\n0.194119 0.211462 0.369179 O\n0.197077 0.214698 0.869895 O\n0.200137 0.721209 0.371245 O\n0.203304 0.726547 0.871683 O\n0.694960 0.216437 0.368508 O\n0.707945 0.210210 0.867906 O\n0.679166 0.711167 0.364998 O\n0.714829 0.728267 0.876656 O\n0.400097 0.074975 0.238664 O\n0.428639 0.087600 0.750908 O\n0.406826 0.581659 0.236525 O\n0.423923 0.565595 0.749843 O\n0.897440 0.082371 0.237429 O\n0.925673 0.081460 0.749794 O\n0.921596 0.575890 0.249065 O\n0.917037 0.575260 0.750462 O\n0.169014 0.427801 0.249615 O\n0.174651 0.415468 0.750635 O\n0.147432 0.908901 0.239678 O\n0.176735 0.939649 0.751857 O\n0.669274 0.437034 0.251227 O\n0.669099 0.415433 0.752119 O\n0.662281 0.916498 0.248123 O\n0.676024 0.936515 0.749495 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mg-Mn-O-Ti",
"density": 3.8450120356208535,
"density_atomic": 0.07884320072966014,
"volume": 1826.409870062878,
"volume_molar": 7.63812314095275,
"formula_full": "Ca28 Mg4 Ti4 Mn28 O80",
"formula_reduced": "Ca7MgTiMn7O20",
"formula_anonymous": "ABC7D7E20",
"energy": -1130.30321861,
"energy_per_atom": -7.849327907013889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.63921861,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5892299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.471000Z",
"spacegroup": 1
},
{
"id": "mp-1077695",
"created_at": "2022-09-04T14:41:35.767605Z",
"structure_string": "Sr12 Ca20 Ti4 Mn28 O80\n1.0\n-0.003886 -0.001310 10.998933\n11.198979 -0.007151 -0.003934\n-5.606807 15.602226 -5.499214\nSr Ca Ti Mn O\n12 20 4 28 80\ndirect\n0.311332 0.561016 0.609875 Sr\n0.805944 0.057606 0.606867 Sr\n0.806302 0.560276 0.609566 Sr\n0.197953 0.438120 0.388300 Sr\n0.200165 0.440396 0.891302 Sr\n0.697445 0.937495 0.386699 Sr\n0.058356 0.296675 0.607659 Sr\n0.059727 0.801182 0.609936 Sr\n0.559357 0.299893 0.609997 Sr\n0.446928 0.203265 0.888564 Sr\n0.947197 0.197199 0.386612 Sr\n0.947201 0.202009 0.889027 Sr\n0.306250 0.067017 0.111139 Ca\n0.305156 0.059859 0.602787 Ca\n0.312186 0.567911 0.111097 Ca\n0.805171 0.068560 0.109725 Ca\n0.803135 0.562064 0.111775 Ca\n0.198288 0.934412 0.392750 Ca\n0.194674 0.936619 0.892025 Ca\n0.699755 0.436371 0.392695 Ca\n0.695798 0.433433 0.893335 Ca\n0.697985 0.937452 0.890486 Ca\n0.055420 0.292743 0.109552 Ca\n0.058883 0.796252 0.110195 Ca\n0.554984 0.296072 0.109980 Ca\n0.550649 0.792873 0.109768 Ca\n0.556347 0.794020 0.605899 Ca\n0.450209 0.206742 0.392803 Ca\n0.448270 0.706391 0.393619 Ca\n0.441981 0.701221 0.891878 Ca\n0.951512 0.706387 0.392938 Ca\n0.949530 0.707452 0.894292 Ca\n0.007624 0.000623 0.002950 Ti\n0.007374 0.505714 0.006193 Ti\n0.503970 0.998656 0.998680 Ti\n0.754918 0.749491 0.001969 Ti\n0.005581 0.995923 0.497033 Mn\n0.002461 0.499567 0.497133 Mn\n0.502861 0.998006 0.498138 Mn\n0.506856 0.500928 0.003099 Mn\n0.504567 0.500922 0.497619 Mn\n0.256057 0.251607 0.003327 Mn\n0.254461 0.247613 0.496241 Mn\n0.256291 0.753312 0.003081 Mn\n0.256968 0.750614 0.499317 Mn\n0.756369 0.250827 0.002683 Mn\n0.752390 0.248993 0.497101 Mn\n0.753246 0.746262 0.497088 Mn\n0.111019 0.089843 0.247446 Mn\n0.111817 0.092477 0.749809 Mn\n0.110121 0.598654 0.249585 Mn\n0.111252 0.599214 0.750269 Mn\n0.604748 0.096868 0.245602 Mn\n0.603326 0.091988 0.745823 Mn\n0.609674 0.593176 0.251515 Mn\n0.616489 0.603857 0.754887 Mn\n0.360306 0.403899 0.249597 Mn\n0.365360 0.403471 0.749958 Mn\n0.355907 0.906010 0.252771 Mn\n0.366716 0.904949 0.750095 Mn\n0.856322 0.406884 0.251120 Mn\n0.860136 0.409885 0.756311 Mn\n0.860254 0.899812 0.244759 Mn\n0.859298 0.900500 0.750405 Mn\n0.127948 0.116928 0.491386 O\n0.126800 0.120051 0.990431 O\n0.121214 0.624067 0.488976 O\n0.122320 0.626126 0.990882 O\n0.619204 0.121306 0.488699 O\n0.627404 0.117075 0.991968 O\n0.620883 0.617026 0.483806 O\n0.627219 0.623494 0.986407 O\n0.134926 0.384785 0.016192 O\n0.131265 0.377232 0.505126 O\n0.138948 0.882681 0.014758 O\n0.137346 0.880225 0.507656 O\n0.639769 0.376635 0.014046 O\n0.628492 0.377161 0.501544 O\n0.641138 0.881297 0.018316 O\n0.626871 0.871913 0.504919 O\n0.372662 0.115075 0.488208 O\n0.374798 0.113006 0.990034 O\n0.378247 0.622327 0.487966 O\n0.375668 0.628895 0.995318 O\n0.876260 0.118162 0.492707 O\n0.874925 0.116897 0.991894 O\n0.871144 0.615903 0.485577 O\n0.873747 0.615875 0.984385 O\n0.383505 0.380138 0.015531 O\n0.384127 0.378520 0.505135 O\n0.388804 0.883812 0.014092 O\n0.385722 0.882873 0.511529 O\n0.885019 0.386477 0.013521 O\n0.878714 0.379341 0.503024 O\n0.892678 0.886041 0.017603 O\n0.883354 0.874682 0.503344 O\n0.085661 0.094420 0.128465 O\n0.079730 0.078142 0.632972 O\n0.074197 0.597863 0.127847 O\n0.070260 0.583381 0.632861 O\n0.575367 0.093992 0.129473 O\n0.574670 0.082183 0.630370 O\n0.583323 0.595500 0.138061 O\n0.574999 0.591326 0.630852 O\n0.439935 0.410154 0.364442 O\n0.444325 0.413189 0.865194 O\n0.438888 0.909314 0.367425 O\n0.459022 0.906429 0.874793 O\n0.939002 0.415754 0.365396 O\n0.947789 0.414618 0.871492 O\n0.948118 0.906753 0.366854 O\n0.951804 0.908442 0.874582 O\n0.338644 0.288855 0.140263 O\n0.326239 0.295877 0.632634 O\n0.332489 0.793548 0.141965 O\n0.326680 0.791756 0.627806 O\n0.837011 0.293173 0.141179 O\n0.822563 0.309600 0.639644 O\n0.834864 0.775281 0.125421 O\n0.818954 0.794268 0.626554 O\n0.194954 0.200741 0.367776 O\n0.189204 0.204623 0.862039 O\n0.200463 0.710954 0.370835 O\n0.198868 0.711572 0.861943 O\n0.686145 0.199437 0.360466 O\n0.685969 0.205060 0.858980 O\n0.693945 0.700922 0.366704 O\n0.709699 0.724576 0.875499 O\n0.422401 0.072229 0.249756 O\n0.423015 0.076902 0.742301 O\n0.427691 0.572724 0.249587 O\n0.434800 0.571683 0.758375 O\n0.923855 0.068109 0.239875 O\n0.933796 0.068986 0.749188 O\n0.922557 0.568956 0.249506 O\n0.938435 0.576557 0.759564 O\n0.180196 0.423736 0.241076 O\n0.185935 0.437659 0.750459 O\n0.176299 0.915828 0.249411 O\n0.186285 0.935451 0.759826 O\n0.672389 0.420979 0.249070 O\n0.686218 0.432391 0.759938 O\n0.671986 0.931186 0.240363 O\n0.672405 0.929365 0.751194 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.202693368316238,
"density_atomic": 0.07494884401209616,
"volume": 1921.3104871472003,
"volume_molar": 8.035001525878203,
"formula_full": "Sr12 Ca20 Ti4 Mn28 O80",
"formula_reduced": "Sr3Ca5TiMn7O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1130.99426498,
"energy_per_atom": -7.854126840138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.33026498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 115.5852959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.584000Z",
"spacegroup": 1
}
]
}