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{
"id": "mp-532289",
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"structure_string": "Ta32 Cu16 O96\n1.0\n7.588694 0.000000 0.000000\n0.000000 7.586088 0.000000\n0.000000 0.000000 30.398351\nCu O Ta\n16 96 32\ndirect\n0.000000 0.500000 0.000319 Cu\n0.000000 0.000000 0.125273 Cu\n0.000000 0.500000 0.249700 Cu\n0.000000 0.500000 0.375388 Cu\n0.000000 0.000000 0.374776 Cu\n0.000000 0.000000 0.625603 Cu\n0.000000 0.500000 0.624590 Cu\n0.000000 0.500000 0.875993 Cu\n0.000000 0.000000 0.874988 Cu\n0.500000 0.000000 0.248817 Cu\n0.500000 0.000000 0.750325 Cu\n0.500000 0.000000 0.124882 Cu\n0.500000 0.000000 0.625212 Cu\n0.500000 0.500000 0.499926 Cu\n0.500000 0.000000 0.376284 Cu\n0.500000 0.000000 0.873629 Cu\n0.000000 0.688762 0.046008 O\n0.000000 0.307459 0.294820 O\n0.000000 0.691150 0.205607 O\n0.000000 0.692541 0.294820 O\n0.000000 0.296427 0.449594 O\n0.000000 0.295431 0.550014 O\n0.000000 0.703573 0.449594 O\n0.000000 0.704569 0.550014 O\n0.000000 0.286155 0.796762 O\n0.000000 0.714166 0.701742 O\n0.000000 0.713845 0.796762 O\n0.000000 0.687870 0.954025 O\n0.178498 0.000000 0.077261 O\n0.178328 0.000000 0.174119 O\n0.181511 0.000000 0.327980 O\n0.186077 0.000000 0.421343 O\n0.185940 0.000000 0.578113 O\n0.188778 0.000000 0.670185 O\n0.187290 0.000000 0.829791 O\n0.180180 0.000000 0.922138 O\n0.202955 0.700918 0.125356 O\n0.202955 0.299082 0.125356 O\n0.189224 0.683317 0.374572 O\n0.189224 0.316683 0.374572 O\n0.191274 0.319211 0.624588 O\n0.191274 0.680789 0.624588 O\n0.185246 0.314408 0.874909 O\n0.185246 0.685592 0.874909 O\n0.296162 0.195092 0.999843 O\n0.312295 0.182304 0.250906 O\n0.296162 0.804908 0.999843 O\n0.293546 0.193448 0.499800 O\n0.312295 0.817696 0.250906 O\n0.311283 0.181286 0.749936 O\n0.293546 0.806552 0.499800 O\n0.311283 0.818714 0.749936 O\n0.309075 0.500000 0.053417 O\n0.306737 0.500000 0.199188 O\n0.305939 0.500000 0.301444 O\n0.321091 0.500000 0.451702 O\n0.321153 0.500000 0.547484 O\n0.304464 0.500000 0.801586 O\n0.303837 0.500000 0.698562 O\n0.309054 0.500000 0.946711 O\n0.500000 0.184921 0.078660 O\n0.500000 0.184351 0.172119 O\n0.500000 0.188526 0.330275 O\n0.500000 0.188648 0.579401 O\n0.500000 0.815079 0.078660 O\n0.500000 0.189117 0.420533 O\n0.500000 0.811474 0.330275 O\n0.500000 0.188764 0.670541 O\n0.500000 0.188914 0.828935 O\n0.500000 0.810883 0.420533 O\n0.500000 0.811352 0.579401 O\n0.500000 0.187389 0.919970 O\n0.500000 0.815649 0.172119 O\n0.500000 0.811086 0.828935 O\n0.500000 0.812611 0.919970 O\n0.500000 0.811236 0.670541 O\n0.690925 0.500000 0.053417 O\n0.693263 0.500000 0.199188 O\n0.694061 0.500000 0.301444 O\n0.678909 0.500000 0.451702 O\n0.678847 0.500000 0.547484 O\n0.696163 0.500000 0.698562 O\n0.695536 0.500000 0.801586 O\n0.690946 0.500000 0.946711 O\n0.703838 0.195092 0.999843 O\n0.703838 0.804908 0.999843 O\n0.687705 0.182304 0.250906 O\n0.706454 0.193448 0.499800 O\n0.687705 0.817696 0.250906 O\n0.706454 0.806552 0.499800 O\n0.688717 0.181286 0.749936 O\n0.688717 0.818714 0.749936 O\n0.797045 0.299082 0.125356 O\n0.797045 0.700918 0.125356 O\n0.810776 0.316683 0.374572 O\n0.808726 0.319211 0.624588 O\n0.810776 0.683317 0.374572 O\n0.808726 0.680789 0.624588 O\n0.814754 0.314408 0.874909 O\n0.814754 0.685592 0.874909 O\n0.821502 0.000000 0.077261 O\n0.818489 0.000000 0.327980 O\n0.814060 0.000000 0.578113 O\n0.821672 0.000000 0.174119 O\n0.813923 0.000000 0.421343 O\n0.811222 0.000000 0.670185 O\n0.812710 0.000000 0.829791 O\n0.819820 0.000000 0.922138 O\n0.000000 0.311238 0.046008 O\n0.000000 0.308850 0.205607 O\n0.000000 0.285834 0.701742 O\n0.000000 0.312130 0.954025 O\n0.248333 0.742861 0.185335 Ta\n0.247741 0.750574 0.439255 Ta\n0.248152 0.744883 0.688626 Ta\n0.255194 0.748526 0.939694 Ta\n0.252242 0.746788 0.061641 Ta\n0.248333 0.257139 0.185335 Ta\n0.252949 0.746668 0.311465 Ta\n0.247741 0.249426 0.439255 Ta\n0.247765 0.750342 0.561490 Ta\n0.245664 0.743504 0.812393 Ta\n0.248152 0.255117 0.688626 Ta\n0.255194 0.251474 0.939694 Ta\n0.252242 0.253212 0.061641 Ta\n0.252949 0.253331 0.311465 Ta\n0.247765 0.249658 0.561490 Ta\n0.245664 0.256496 0.812393 Ta\n0.751667 0.742861 0.185335 Ta\n0.752259 0.750574 0.439255 Ta\n0.751848 0.744883 0.688626 Ta\n0.744806 0.748526 0.939694 Ta\n0.751667 0.257139 0.185335 Ta\n0.747758 0.746788 0.061641 Ta\n0.747051 0.746668 0.311465 Ta\n0.752235 0.750342 0.561490 Ta\n0.754336 0.743504 0.812393 Ta\n0.752259 0.249426 0.439255 Ta\n0.751848 0.255117 0.688626 Ta\n0.744806 0.251474 0.939694 Ta\n0.747758 0.253212 0.061641 Ta\n0.747051 0.253331 0.311465 Ta\n0.752235 0.249658 0.561490 Ta\n0.754336 0.256496 0.812393 Ta\n",
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"elements": [
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"O",
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"formula_full": "Ta32 Cu16 O96",
"formula_reduced": "Ta2CuO6",
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"updated_at": "2021-11-28T01:37:52.498000Z",
"spacegroup": 25
},
{
"id": "mp-1202706",
"created_at": "2022-09-04T14:39:05.177297Z",
"structure_string": "Mn4 H48 N32 O60\n1.0\n12.750017 0.000000 0.000000\n0.000000 8.209172 0.000000\n0.000000 0.000000 14.964553\nMn H N O\n4 48 32 60\ndirect\n0.431971 0.512096 0.287828 Mn\n0.568029 0.487904 0.787828 Mn\n0.068029 0.512096 0.787828 Mn\n0.931971 0.487904 0.287828 Mn\n0.435115 0.882573 0.761505 H\n0.564885 0.117427 0.261505 H\n0.064885 0.882573 0.261505 H\n0.935115 0.117427 0.761505 H\n0.427933 0.981552 0.861290 H\n0.572067 0.018448 0.361290 H\n0.072067 0.981552 0.361290 H\n0.927933 0.018448 0.861290 H\n0.448066 0.084517 0.763126 H\n0.551934 0.915483 0.263126 H\n0.051934 0.084517 0.263126 H\n0.948066 0.915483 0.763126 H\n0.542463 0.965304 0.806948 H\n0.457537 0.034696 0.306948 H\n0.957537 0.965304 0.306948 H\n0.042463 0.034696 0.806948 H\n0.334271 0.314579 0.061805 H\n0.665729 0.685421 0.561805 H\n0.165729 0.314579 0.561805 H\n0.834271 0.685421 0.061805 H\n0.296541 0.199240 0.149625 H\n0.703459 0.800760 0.649625 H\n0.203459 0.199240 0.649625 H\n0.796541 0.800760 0.149625 H\n0.336878 0.109650 0.052136 H\n0.663122 0.890350 0.552136 H\n0.163122 0.109650 0.552136 H\n0.836878 0.890350 0.052136 H\n0.220646 0.213325 0.057440 H\n0.779354 0.786675 0.557440 H\n0.279354 0.213325 0.557440 H\n0.720646 0.786675 0.057440 H\n0.821468 0.162080 0.462500 H\n0.178532 0.837920 0.962500 H\n0.678532 0.162080 0.962500 H\n0.321468 0.837920 0.462500 H\n0.850429 0.343997 0.510252 H\n0.149571 0.656003 0.010252 H\n0.649571 0.343997 0.010252 H\n0.350429 0.656003 0.510252 H\n0.791666 0.198852 0.571075 H\n0.208334 0.801148 0.071075 H\n0.708334 0.198852 0.071075 H\n0.291666 0.801148 0.571075 H\n0.724793 0.297847 0.490237 H\n0.275207 0.702153 0.990237 H\n0.775207 0.297847 0.990237 H\n0.224793 0.702153 0.490237 H\n0.462868 0.979122 0.797983 N\n0.537132 0.020878 0.297983 N\n0.037132 0.979122 0.297983 N\n0.962868 0.020878 0.797983 N\n0.296589 0.208163 0.080675 N\n0.703411 0.791837 0.580675 N\n0.203411 0.208163 0.580675 N\n0.796589 0.791837 0.080675 N\n0.797127 0.249185 0.507433 N\n0.202873 0.750815 0.007433 N\n0.702873 0.249185 0.007433 N\n0.297127 0.750815 0.507433 N\n0.288956 0.282415 0.338144 N\n0.711044 0.717585 0.838144 N\n0.211044 0.282415 0.838144 N\n0.788956 0.717585 0.338144 N\n0.567013 0.539401 0.150157 N\n0.432987 0.460599 0.650157 N\n0.932987 0.539401 0.650157 N\n0.067013 0.460599 0.150157 N\n0.562667 0.491266 0.430218 N\n0.437333 0.508734 0.930218 N\n0.937333 0.491266 0.930218 N\n0.062667 0.508734 0.430218 N\n0.299439 0.751787 0.225960 N\n0.700561 0.248213 0.725960 N\n0.200561 0.751787 0.725960 N\n0.799439 0.248213 0.225960 N\n0.504638 0.965671 0.021561 N\n0.495362 0.034329 0.521561 N\n0.995362 0.965671 0.521561 N\n0.004638 0.034329 0.021561 N\n0.303460 0.419085 0.377810 O\n0.696540 0.580915 0.877810 O\n0.196540 0.419085 0.877810 O\n0.803460 0.580915 0.377810 O\n0.348639 0.255716 0.269358 O\n0.651361 0.744284 0.769358 O\n0.151361 0.255716 0.769358 O\n0.848639 0.744284 0.269358 O\n0.223447 0.183059 0.363694 O\n0.776553 0.816941 0.863694 O\n0.276553 0.183059 0.863694 O\n0.723447 0.816941 0.363694 O\n0.556581 0.653182 0.208541 O\n0.443419 0.346818 0.708541 O\n0.943419 0.653182 0.708541 O\n0.056581 0.346818 0.208541 O\n0.517695 0.406473 0.165103 O\n0.482305 0.593527 0.665103 O\n0.982305 0.406473 0.665103 O\n0.017695 0.593527 0.165103 O\n0.622052 0.558067 0.082231 O\n0.377948 0.441933 0.582231 O\n0.877948 0.558067 0.582231 O\n0.122052 0.441933 0.082231 O\n0.560481 0.382053 0.369320 O\n0.439519 0.617947 0.869320 O\n0.939519 0.382053 0.869320 O\n0.060481 0.617947 0.369320 O\n0.502970 0.614922 0.419885 O\n0.497030 0.385078 0.919885 O\n0.997030 0.614922 0.919885 O\n0.002970 0.385078 0.419885 O\n0.620884 0.477165 0.497013 O\n0.379116 0.522835 0.997013 O\n0.879116 0.477165 0.997013 O\n0.120884 0.522835 0.497013 O\n0.350768 0.778449 0.297637 O\n0.649232 0.221551 0.797637 O\n0.149232 0.778449 0.797637 O\n0.850768 0.221551 0.297637 O\n0.310270 0.612209 0.189114 O\n0.689730 0.387791 0.689114 O\n0.189730 0.612209 0.689114 O\n0.810270 0.387791 0.189114 O\n0.240694 0.857869 0.192103 O\n0.759306 0.142131 0.692103 O\n0.259306 0.857869 0.692103 O\n0.740694 0.142131 0.192103 O\n0.514014 0.995489 0.103320 O\n0.485986 0.004511 0.603320 O\n0.985986 0.995489 0.603320 O\n0.014014 0.004511 0.103320 O\n0.412432 0.968869 0.985511 O\n0.587568 0.031131 0.485511 O\n0.087568 0.968869 0.485511 O\n0.912432 0.031131 0.985511 O\n0.583510 0.934845 0.972982 O\n0.416490 0.065155 0.472982 O\n0.916490 0.934845 0.472982 O\n0.083510 0.065155 0.972982 O\n",
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"elements": [
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"formula_full": "Mn4 H48 N32 O60",
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{
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"elements": [
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"P",
"H",
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],
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"updated_at": "2021-11-28T01:35:25.358000Z",
"spacegroup": 14
},
{
"id": "mp-559917",
"created_at": "2022-09-04T14:47:13.451146Z",
"structure_string": "P32 N16 Cl80 O16\n1.0\n20.565979 0.000000 0.000000\n0.000000 13.245559 0.000000\n0.000000 5.598126 14.725323\nP N Cl O\n32 16 80 16\ndirect\n0.245301 0.976036 0.553507 P\n0.747742 0.526785 0.951671 P\n0.752258 0.526785 0.451671 P\n0.223532 0.806739 0.737784 P\n0.247742 0.473215 0.548329 P\n0.514171 0.551689 0.716589 P\n0.723532 0.193261 0.762216 P\n0.254699 0.976036 0.053507 P\n0.492086 0.735150 0.544895 P\n0.754699 0.023964 0.446493 P\n0.992086 0.264850 0.955105 P\n0.507914 0.264850 0.455105 P\n0.502259 0.794589 0.966190 P\n0.790668 0.685659 0.771864 P\n0.985829 0.551689 0.216589 P\n0.994620 0.030798 0.717667 P\n0.497741 0.205411 0.033810 P\n0.276468 0.806739 0.237784 P\n0.494620 0.969202 0.782333 P\n0.745301 0.023964 0.946493 P\n0.005380 0.969202 0.282333 P\n0.290668 0.314341 0.728136 P\n0.709332 0.685659 0.271864 P\n0.776468 0.193261 0.262216 P\n0.007914 0.735150 0.044895 P\n0.002259 0.205411 0.533810 P\n0.505380 0.030798 0.217667 P\n0.014171 0.448311 0.783411 P\n0.209332 0.314341 0.228136 P\n0.252258 0.473215 0.048329 P\n0.485829 0.448311 0.283411 P\n0.997741 0.794589 0.466190 P\n0.501684 0.093214 0.109704 N\n0.752866 0.128556 0.856067 N\n0.247134 0.871444 0.143933 N\n0.513472 0.336213 0.353845 N\n0.249464 0.372595 0.642738 N\n0.750536 0.627405 0.357262 N\n0.001684 0.906786 0.390296 N\n0.252866 0.871444 0.643933 N\n0.749464 0.627405 0.857262 N\n0.013472 0.663787 0.146155 N\n0.498316 0.906786 0.890296 N\n0.986528 0.336213 0.853845 N\n0.998316 0.093214 0.609704 N\n0.747134 0.128556 0.356067 N\n0.486528 0.663787 0.646155 N\n0.250536 0.372595 0.142738 N\n0.893427 0.581610 0.248863 Cl\n0.270273 0.608681 0.575651 Cl\n0.938227 0.900775 0.224290 Cl\n0.987683 0.813051 0.585303 Cl\n0.656272 0.031768 0.000474 Cl\n0.924255 0.818140 0.011167 Cl\n0.361282 0.734051 0.236614 Cl\n0.487683 0.186949 0.914697 Cl\n0.764982 0.893291 0.407966 Cl\n0.843728 0.031768 0.500474 Cl\n0.290742 0.888926 0.320996 Cl\n0.709258 0.111074 0.679004 Cl\n0.076166 0.299654 0.541912 Cl\n0.735018 0.893291 0.907966 Cl\n0.422664 0.846787 0.513288 Cl\n0.575745 0.818140 0.511167 Cl\n0.534681 0.462890 0.167558 Cl\n0.229727 0.608681 0.075651 Cl\n0.424255 0.181860 0.488833 Cl\n0.741435 0.811206 0.688726 Cl\n0.393427 0.418390 0.251137 Cl\n0.790742 0.111074 0.179004 Cl\n0.577336 0.153213 0.486712 Cl\n0.156272 0.968232 0.499526 Cl\n0.826193 0.540721 0.025631 Cl\n0.758565 0.811206 0.188726 Cl\n0.283996 0.688109 0.805129 Cl\n0.438227 0.099225 0.275710 Cl\n0.264982 0.106709 0.092034 Cl\n0.875390 0.746752 0.792541 Cl\n0.077336 0.846787 0.013288 Cl\n0.016490 0.659965 0.955629 Cl\n0.922664 0.153213 0.986712 Cl\n0.729727 0.391319 0.424349 Cl\n0.606573 0.581610 0.748863 Cl\n0.861282 0.265949 0.263386 Cl\n0.512317 0.813051 0.085303 Cl\n0.241435 0.188794 0.811274 Cl\n0.326193 0.459279 0.474369 Cl\n0.075745 0.181860 0.988833 Cl\n0.483510 0.659965 0.455629 Cl\n0.590604 0.075042 0.260790 Cl\n0.576750 0.299021 0.019327 Cl\n0.061773 0.099225 0.775710 Cl\n0.090604 0.924958 0.239210 Cl\n0.423250 0.700979 0.980673 Cl\n0.375390 0.253248 0.707459 Cl\n0.716004 0.311891 0.194871 Cl\n0.687041 0.598154 0.195193 Cl\n0.465319 0.537110 0.832442 Cl\n0.983510 0.340035 0.044371 Cl\n0.343728 0.968232 0.999526 Cl\n0.012317 0.186949 0.414697 Cl\n0.173807 0.459279 0.974369 Cl\n0.624610 0.746752 0.292541 Cl\n0.034681 0.537110 0.332442 Cl\n0.312959 0.401846 0.804807 Cl\n0.965319 0.462890 0.667558 Cl\n0.673807 0.540721 0.525631 Cl\n0.638718 0.265949 0.763386 Cl\n0.258565 0.188794 0.311274 Cl\n0.770273 0.391319 0.924349 Cl\n0.138718 0.734051 0.736614 Cl\n0.561773 0.900775 0.724290 Cl\n0.516490 0.340035 0.544371 Cl\n0.124610 0.253248 0.207459 Cl\n0.423834 0.299654 0.041912 Cl\n0.187041 0.401846 0.304807 Cl\n0.106573 0.418390 0.751137 Cl\n0.923250 0.299021 0.519327 Cl\n0.909396 0.075042 0.760790 Cl\n0.812959 0.598154 0.695193 Cl\n0.076750 0.700979 0.480673 Cl\n0.235018 0.106709 0.592034 Cl\n0.216004 0.688109 0.305129 Cl\n0.923834 0.700346 0.458088 Cl\n0.576166 0.700346 0.958088 Cl\n0.209258 0.888926 0.820996 Cl\n0.783996 0.311891 0.694871 Cl\n0.409396 0.924958 0.739210 Cl\n0.202512 0.993283 0.985237 O\n0.797488 0.006717 0.014763 O\n0.498653 0.912257 0.249257 O\n0.813152 0.512831 0.504330 O\n0.001347 0.912257 0.749257 O\n0.686848 0.512831 0.004330 O\n0.988681 0.452209 0.194683 O\n0.702512 0.006717 0.514763 O\n0.998653 0.087743 0.250743 O\n0.313152 0.487169 0.995670 O\n0.501347 0.087743 0.750743 O\n0.297488 0.993283 0.485237 O\n0.511319 0.452209 0.694683 O\n0.488681 0.547791 0.305317 O\n0.011319 0.547791 0.805317 O\n0.186848 0.487169 0.495670 O\n",
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"elements": [
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],
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"formula_full": "P32 N16 Cl80 O16",
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},
{
"id": "mp-1076183",
"created_at": "2022-09-04T14:40:58.105939Z",
"structure_string": "Sr28 Ca4 Ti12 Mn20 O80\n1.0\n-0.007598 -0.019368 11.189410\n11.341399 0.006915 -0.007799\n-5.657755 15.966381 -5.617056\nSr Ca Ti Mn O\n28 4 12 20 80\ndirect\n0.305211 0.065004 0.611901 Sr\n0.302242 0.558100 0.612067 Sr\n0.810204 0.062120 0.609653 Sr\n0.809134 0.564991 0.113106 Sr\n0.812870 0.561030 0.610253 Sr\n0.194021 0.435719 0.389091 Sr\n0.195605 0.438172 0.890152 Sr\n0.193552 0.939641 0.386695 Sr\n0.198059 0.939648 0.890566 Sr\n0.698978 0.438753 0.388930 Sr\n0.696899 0.440868 0.889199 Sr\n0.697810 0.936671 0.388468 Sr\n0.693516 0.939392 0.888076 Sr\n0.059691 0.296619 0.112917 Sr\n0.062800 0.300121 0.610699 Sr\n0.058717 0.799966 0.611197 Sr\n0.553826 0.296863 0.111599 Sr\n0.554222 0.298527 0.610846 Sr\n0.560428 0.799205 0.111812 Sr\n0.559291 0.802343 0.610878 Sr\n0.445602 0.199891 0.385101 Sr\n0.438502 0.199647 0.887654 Sr\n0.447473 0.697334 0.386046 Sr\n0.442299 0.699424 0.888422 Sr\n0.948025 0.199469 0.386948 Sr\n0.951817 0.203584 0.891406 Sr\n0.945758 0.697360 0.386576 Sr\n0.948929 0.699045 0.890845 Sr\n0.299018 0.069736 0.111276 Ca\n0.301741 0.561119 0.110553 Ca\n0.802750 0.064173 0.106960 Ca\n0.049727 0.795891 0.109861 Ca\n0.001426 0.999823 0.999303 Ti\n0.006142 0.499957 0.003906 Ti\n0.502272 0.999767 0.002860 Ti\n0.501381 0.000778 0.498831 Ti\n0.500375 0.502289 0.002450 Ti\n0.504970 0.502751 0.504471 Ti\n0.254219 0.752760 0.009242 Ti\n0.253124 0.749890 0.499913 Ti\n0.747973 0.250011 0.997790 Ti\n0.755577 0.248770 0.498980 Ti\n0.752583 0.750830 0.997513 Ti\n0.755470 0.750140 0.499910 Ti\n0.003397 0.999252 0.498645 Mn\n0.002760 0.499346 0.498539 Mn\n0.255170 0.251525 0.003627 Mn\n0.251870 0.248284 0.499279 Mn\n0.105008 0.088869 0.243767 Mn\n0.108521 0.095364 0.750708 Mn\n0.118351 0.595740 0.249978 Mn\n0.112444 0.599348 0.754951 Mn\n0.608951 0.096015 0.247880 Mn\n0.612534 0.097080 0.749325 Mn\n0.610613 0.592871 0.247935 Mn\n0.611926 0.596359 0.750023 Mn\n0.361030 0.402601 0.250960 Mn\n0.366563 0.405495 0.752678 Mn\n0.356569 0.904012 0.247314 Mn\n0.365380 0.904123 0.750116 Mn\n0.857520 0.398282 0.245561 Mn\n0.861912 0.405401 0.749871 Mn\n0.858727 0.906955 0.245077 Mn\n0.862381 0.905258 0.750309 Mn\n0.120587 0.117458 0.493194 O\n0.122247 0.113686 0.996479 O\n0.126627 0.622746 0.492269 O\n0.128413 0.625210 0.993484 O\n0.624993 0.122762 0.490528 O\n0.628425 0.123451 0.991707 O\n0.627004 0.623766 0.491820 O\n0.629699 0.627307 0.993414 O\n0.133227 0.392151 0.015478 O\n0.124914 0.379965 0.503798 O\n0.139196 0.876967 0.015894 O\n0.134693 0.873036 0.505097 O\n0.637269 0.376482 0.009754 O\n0.630224 0.378294 0.504728 O\n0.641342 0.879872 0.011376 O\n0.635321 0.875170 0.506023 O\n0.378878 0.112072 0.488835 O\n0.382730 0.113458 0.995665 O\n0.377378 0.619899 0.490755 O\n0.377531 0.620679 0.992433 O\n0.870683 0.122103 0.490412 O\n0.876226 0.117895 0.996079 O\n0.875904 0.621323 0.492331 O\n0.879090 0.626208 0.997296 O\n0.389143 0.392104 0.013348 O\n0.384292 0.383448 0.502804 O\n0.385342 0.881196 0.012076 O\n0.385763 0.878679 0.507123 O\n0.886862 0.384630 0.012853 O\n0.880003 0.379226 0.505962 O\n0.888901 0.882357 0.015015 O\n0.881430 0.876764 0.504718 O\n0.078544 0.081824 0.130268 O\n0.073873 0.084877 0.638037 O\n0.079795 0.596838 0.128765 O\n0.079897 0.590564 0.642718 O\n0.587235 0.080527 0.125148 O\n0.576230 0.079887 0.623750 O\n0.581801 0.585441 0.125965 O\n0.574440 0.582236 0.624264 O\n0.445204 0.422605 0.367243 O\n0.452071 0.420022 0.878293 O\n0.447776 0.915295 0.370876 O\n0.450814 0.916173 0.877124 O\n0.935000 0.411993 0.357900 O\n0.948205 0.422852 0.877867 O\n0.938824 0.912751 0.356355 O\n0.948808 0.915981 0.877784 O\n0.327222 0.290254 0.140802 O\n0.328468 0.295156 0.633067 O\n0.327709 0.779065 0.126369 O\n0.324897 0.792005 0.624767 O\n0.822922 0.290483 0.128780 O\n0.821521 0.296143 0.624567 O\n0.829222 0.797782 0.132142 O\n0.824912 0.795076 0.625812 O\n0.182692 0.187682 0.358156 O\n0.188020 0.200368 0.864624 O\n0.199624 0.705716 0.373479 O\n0.192890 0.704426 0.872925 O\n0.691407 0.205286 0.371834 O\n0.705026 0.209266 0.877859 O\n0.694825 0.702339 0.371362 O\n0.703380 0.710003 0.877404 O\n0.420857 0.068382 0.239254 O\n0.432480 0.073897 0.751884 O\n0.424161 0.559764 0.239961 O\n0.432344 0.575549 0.751844 O\n0.924752 0.070686 0.239648 O\n0.932874 0.076793 0.751964 O\n0.937605 0.554298 0.247751 O\n0.933772 0.576519 0.751989 O\n0.186760 0.425646 0.250283 O\n0.184403 0.441713 0.753127 O\n0.169415 0.924776 0.240849 O\n0.183947 0.938304 0.752013 O\n0.683454 0.424030 0.247655 O\n0.680711 0.429191 0.750647 O\n0.688938 0.929237 0.249271 O\n0.682072 0.929561 0.751337 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.56398840308542,
"density_atomic": 0.07109731081025218,
"volume": 2025.3930614100711,
"volume_molar": 8.470279243151927,
"formula_full": "Sr28 Ca4 Ti12 Mn20 O80",
"formula_reduced": "Sr7CaTi3Mn5O20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1153.17222435,
"energy_per_atom": -8.008140446875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1064.85222435,
"band_gap": 0.2943000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 91.6508082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.153000Z",
"spacegroup": 1
},
{
"id": "mp-1076889",
"created_at": "2022-09-04T14:45:52.887470Z",
"structure_string": "La28 Sm4 V28 Cr4 O80\n1.0\n-0.020124 -0.017876 11.044417\n11.507048 0.038494 -0.021521\n-5.689455 16.103807 -5.536387\nLa Sm V Cr O\n28 4 28 4 80\ndirect\n0.305294 0.061872 0.115575 La\n0.308998 0.063140 0.618754 La\n0.312299 0.567144 0.621115 La\n0.813473 0.059040 0.613220 La\n0.809169 0.562035 0.117636 La\n0.811752 0.568544 0.618826 La\n0.198573 0.438018 0.389482 La\n0.199344 0.443610 0.891178 La\n0.197418 0.937614 0.386676 La\n0.194853 0.935231 0.880868 La\n0.698153 0.437779 0.389171 La\n0.692503 0.935311 0.384921 La\n0.691177 0.934544 0.879087 La\n0.059968 0.305498 0.113277 La\n0.060818 0.307092 0.614118 La\n0.061135 0.804392 0.618661 La\n0.554862 0.306759 0.109572 La\n0.557391 0.308933 0.614773 La\n0.551987 0.800685 0.112174 La\n0.559669 0.803267 0.618436 La\n0.443875 0.194144 0.382838 La\n0.444557 0.196121 0.884723 La\n0.442490 0.694453 0.381478 La\n0.440094 0.690124 0.881039 La\n0.947280 0.192686 0.384276 La\n0.949742 0.193413 0.887700 La\n0.946812 0.697359 0.383398 La\n0.946010 0.694181 0.880666 La\n0.310279 0.564652 0.113358 Sm\n0.811485 0.062741 0.106853 Sm\n0.697403 0.441631 0.894508 Sm\n0.059932 0.798100 0.108782 Sm\n0.004247 0.999148 0.498388 V\n0.003332 0.498793 0.497591 V\n0.505258 0.001562 0.501569 V\n0.508689 0.501524 0.999784 V\n0.504542 0.499984 0.499218 V\n0.254839 0.249932 0.001988 V\n0.254801 0.249894 0.499818 V\n0.255652 0.754346 0.001693 V\n0.253774 0.750039 0.498892 V\n0.759578 0.249096 0.000571 V\n0.755432 0.249354 0.500195 V\n0.753488 0.749162 0.498910 V\n0.113794 0.108148 0.247661 V\n0.121302 0.118914 0.750912 V\n0.125578 0.610211 0.246517 V\n0.114793 0.620048 0.749313 V\n0.615374 0.102738 0.245525 V\n0.615443 0.111974 0.752009 V\n0.615160 0.621478 0.248973 V\n0.617543 0.618644 0.754159 V\n0.354894 0.389827 0.248827 V\n0.355617 0.382526 0.752287 V\n0.349498 0.882355 0.250030 V\n0.368117 0.877935 0.752860 V\n0.856957 0.394834 0.248338 V\n0.855879 0.392045 0.752041 V\n0.855909 0.889444 0.244954 V\n0.870299 0.882938 0.752313 V\n0.004153 0.997408 0.001155 Cr\n0.004911 0.502182 0.000247 Cr\n0.509706 0.000733 0.002038 Cr\n0.759459 0.752710 0.002055 Cr\n0.116230 0.110829 0.476996 O\n0.114223 0.108215 0.977063 O\n0.113335 0.607984 0.472071 O\n0.114613 0.613255 0.977225 O\n0.615779 0.109781 0.475549 O\n0.617234 0.108668 0.974101 O\n0.615340 0.609705 0.475685 O\n0.623361 0.622493 0.978145 O\n0.140715 0.393774 0.026245 O\n0.138952 0.389302 0.522106 O\n0.139183 0.890728 0.030935 O\n0.139126 0.890310 0.523375 O\n0.644738 0.385457 0.026493 O\n0.639467 0.389125 0.523176 O\n0.648676 0.889139 0.028139 O\n0.639340 0.890459 0.524071 O\n0.368823 0.109060 0.475384 O\n0.372188 0.108782 0.977758 O\n0.368189 0.608295 0.473587 O\n0.366664 0.612589 0.975282 O\n0.866555 0.105858 0.474011 O\n0.865292 0.100813 0.976811 O\n0.867278 0.607231 0.472915 O\n0.867520 0.612677 0.976378 O\n0.386278 0.395256 0.024927 O\n0.389256 0.392351 0.520944 O\n0.396864 0.899107 0.030576 O\n0.391692 0.895011 0.525742 O\n0.890220 0.398057 0.024141 O\n0.890531 0.392448 0.522648 O\n0.895669 0.888981 0.029410 O\n0.889654 0.890098 0.519593 O\n0.065370 0.105335 0.124701 O\n0.066327 0.106943 0.625641 O\n0.079239 0.605832 0.124425 O\n0.070252 0.602855 0.623888 O\n0.593783 0.108440 0.128701 O\n0.577356 0.112423 0.630776 O\n0.569491 0.603303 0.130101 O\n0.571658 0.601456 0.627588 O\n0.447276 0.393638 0.369851 O\n0.468439 0.396100 0.870194 O\n0.444990 0.895492 0.372557 O\n0.447353 0.894988 0.878987 O\n0.942137 0.389220 0.367278 O\n0.948037 0.395143 0.873629 O\n0.949286 0.896687 0.367631 O\n0.947151 0.896571 0.877842 O\n0.332138 0.274800 0.131883 O\n0.332910 0.275596 0.630243 O\n0.327644 0.772672 0.130475 O\n0.324548 0.773506 0.627716 O\n0.838423 0.275406 0.133157 O\n0.829251 0.276182 0.634045 O\n0.839983 0.772185 0.127873 O\n0.825587 0.776610 0.627705 O\n0.185355 0.221023 0.368134 O\n0.190653 0.227820 0.872353 O\n0.190659 0.725944 0.368496 O\n0.191375 0.728678 0.873261 O\n0.696023 0.221878 0.366450 O\n0.702524 0.229636 0.869094 O\n0.687868 0.721272 0.368527 O\n0.703118 0.730643 0.878428 O\n0.431584 0.058673 0.250607 O\n0.434511 0.058647 0.752265 O\n0.430183 0.557969 0.243849 O\n0.432920 0.551170 0.750120 O\n0.909524 0.071060 0.242978 O\n0.927312 0.070419 0.751385 O\n0.937675 0.561079 0.250703 O\n0.931768 0.552900 0.749032 O\n0.168858 0.431694 0.251215 O\n0.170480 0.436251 0.750378 O\n0.154274 0.924514 0.242750 O\n0.184911 0.945759 0.747701 O\n0.670213 0.429727 0.250410 O\n0.672939 0.428129 0.758883 O\n0.672572 0.932949 0.249424 O\n0.686275 0.944899 0.747220 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"La",
"Sm",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Sm-V",
"density": 6.004457188412709,
"density_atomic": 0.07031641402075535,
"volume": 2047.8860022283761,
"volume_molar": 8.564345670731218,
"formula_full": "La28 Sm4 V28 Cr4 O80",
"formula_reduced": "La7SmV7CrO20",
"formula_anonymous": "ABC7D7E20",
"energy": -1262.96623029,
"energy_per_atom": -8.770598821458334,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1152.41023029,
"band_gap": 0.2393999999999998,
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"is_magnetic": true,
"total_magnetization": 100.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.961000Z",
"spacegroup": 1
},
{
"id": "mp-1076884",
"created_at": "2022-09-04T14:47:56.004528Z",
"structure_string": "Sr24 Ca8 Fe28 Co4 O80\n1.0\n0.011070 -0.011028 11.064897\n11.461042 0.010745 0.011512\n-5.721535 15.557102 -5.553742\nSr Ca Fe Co O\n24 8 28 4 80\ndirect\n0.306504 0.064275 0.610005 Sr\n0.306151 0.564180 0.610386 Sr\n0.807298 0.064789 0.610414 Sr\n0.807935 0.564445 0.611478 Sr\n0.195258 0.434331 0.388348 Sr\n0.195526 0.437574 0.894005 Sr\n0.195118 0.935130 0.387506 Sr\n0.695327 0.435619 0.387541 Sr\n0.701973 0.437859 0.894008 Sr\n0.695165 0.933764 0.388180 Sr\n0.700621 0.936150 0.895917 Sr\n0.056492 0.290209 0.109635 Sr\n0.058334 0.295583 0.610505 Sr\n0.058144 0.797445 0.611597 Sr\n0.554975 0.295126 0.609198 Sr\n0.558070 0.797773 0.107781 Sr\n0.555792 0.796567 0.610166 Sr\n0.445543 0.202572 0.386112 Sr\n0.449274 0.204911 0.894202 Sr\n0.445346 0.702416 0.386495 Sr\n0.452636 0.711371 0.895850 Sr\n0.943352 0.203369 0.386388 Sr\n0.948793 0.204599 0.894124 Sr\n0.944069 0.702043 0.386581 Sr\n0.301416 0.063543 0.102576 Ca\n0.296577 0.568684 0.104682 Ca\n0.799664 0.060352 0.102450 Ca\n0.805106 0.571642 0.104149 Ca\n0.200858 0.935921 0.898882 Ca\n0.046992 0.789751 0.103919 Ca\n0.552485 0.281802 0.103689 Ca\n0.945811 0.715463 0.897869 Ca\n0.003021 0.998863 0.498033 Fe\n0.003073 0.500312 0.499774 Fe\n0.503238 0.999634 0.498788 Fe\n0.508977 0.503098 0.006372 Fe\n0.504145 0.500275 0.499766 Fe\n0.258220 0.250145 0.004308 Fe\n0.252338 0.248527 0.497764 Fe\n0.254106 0.753211 0.001950 Fe\n0.252211 0.749215 0.498154 Fe\n0.757402 0.252337 0.005939 Fe\n0.754040 0.250357 0.499959 Fe\n0.754272 0.749711 0.500553 Fe\n0.103594 0.084828 0.244844 Fe\n0.110302 0.089442 0.754789 Fe\n0.103577 0.590690 0.245765 Fe\n0.108046 0.597621 0.755284 Fe\n0.602293 0.089473 0.243953 Fe\n0.609632 0.090644 0.752928 Fe\n0.602817 0.583639 0.243052 Fe\n0.610011 0.591526 0.750984 Fe\n0.357148 0.408524 0.245125 Fe\n0.359388 0.412648 0.753400 Fe\n0.350039 0.906791 0.243324 Fe\n0.358377 0.911344 0.756046 Fe\n0.850207 0.406618 0.242999 Fe\n0.859844 0.414259 0.752921 Fe\n0.858300 0.910320 0.247143 Fe\n0.860478 0.906577 0.751629 Fe\n0.008344 0.000057 0.003952 Co\n0.006400 0.504243 0.004133 Co\n0.506755 0.002725 0.002828 Co\n0.757515 0.751639 0.000736 Co\n0.123589 0.122258 0.491490 O\n0.126511 0.114411 0.989314 O\n0.123527 0.621908 0.491606 O\n0.122722 0.626915 0.990755 O\n0.623599 0.121957 0.490718 O\n0.625632 0.123666 0.995278 O\n0.623400 0.621927 0.490661 O\n0.627772 0.619751 0.993097 O\n0.136725 0.382466 0.014248 O\n0.131090 0.377753 0.506884 O\n0.132660 0.882797 0.012108 O\n0.132328 0.877243 0.508199 O\n0.637676 0.380344 0.016332 O\n0.632061 0.377895 0.507422 O\n0.635876 0.887473 0.014403 O\n0.631146 0.877002 0.506348 O\n0.373667 0.119162 0.490888 O\n0.375857 0.117057 0.992375 O\n0.373105 0.619760 0.490974 O\n0.374136 0.618286 0.992635 O\n0.873434 0.119488 0.490841 O\n0.879422 0.113058 0.993025 O\n0.873815 0.619353 0.490759 O\n0.882750 0.620230 0.992417 O\n0.388503 0.383881 0.017666 O\n0.381241 0.379633 0.506412 O\n0.382388 0.888785 0.012239 O\n0.381719 0.879281 0.507195 O\n0.885090 0.383980 0.014598 O\n0.881546 0.379817 0.506315 O\n0.894666 0.887687 0.018167 O\n0.881306 0.879063 0.506421 O\n0.098932 0.101025 0.142748 O\n0.084049 0.093071 0.642574 O\n0.091003 0.605656 0.140402 O\n0.077995 0.595465 0.641118 O\n0.582398 0.096917 0.135009 O\n0.582302 0.095017 0.640772 O\n0.593520 0.601669 0.139483 O\n0.581004 0.594529 0.638388 O\n0.441665 0.406855 0.357813 O\n0.444951 0.403646 0.862508 O\n0.437263 0.906190 0.356699 O\n0.446851 0.911528 0.867331 O\n0.937433 0.407293 0.356382 O\n0.942022 0.399019 0.859724 O\n0.942866 0.907547 0.360043 O\n0.945993 0.889887 0.856727 O\n0.335984 0.282167 0.139768 O\n0.330899 0.296436 0.641168 O\n0.333109 0.784118 0.137778 O\n0.330443 0.795721 0.643640 O\n0.835461 0.279907 0.139388 O\n0.834438 0.299019 0.640353 O\n0.843672 0.784560 0.144809 O\n0.830471 0.794150 0.637785 O\n0.188671 0.200035 0.358365 O\n0.194579 0.209344 0.863690 O\n0.186096 0.703934 0.359055 O\n0.197708 0.716482 0.863247 O\n0.685599 0.204659 0.356404 O\n0.694109 0.206060 0.863749 O\n0.687550 0.698591 0.355840 O\n0.698808 0.707940 0.858479 O\n0.425613 0.056198 0.239099 O\n0.435640 0.059654 0.751778 O\n0.425185 0.559124 0.238537 O\n0.437412 0.563049 0.752770 O\n0.925989 0.060924 0.239972 O\n0.936248 0.059489 0.752101 O\n0.925884 0.556390 0.238615 O\n0.936524 0.571334 0.760327 O\n0.185410 0.442125 0.247978 O\n0.185620 0.445251 0.752862 O\n0.174026 0.928222 0.240656 O\n0.185886 0.938602 0.760194 O\n0.672936 0.427067 0.239126 O\n0.684999 0.438551 0.750253 O\n0.685463 0.942578 0.248513 O\n0.687649 0.940168 0.752358 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.631713597142091,
"density_atomic": 0.07299069737902932,
"volume": 1972.8541467720254,
"volume_molar": 8.250559285285304,
"formula_full": "Sr24 Ca8 Fe28 Co4 O80",
"formula_reduced": "Sr6Ca2Fe7CoO20",
"formula_anonymous": "AB2C6D7E20",
"energy": -1055.17496958,
"energy_per_atom": -7.3276039554166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -930.49496958,
"band_gap": 0.2066000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 136.2407697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.756000Z",
"spacegroup": 1
},
{
"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",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.479200572497499,
"density_atomic": 0.0736371438807758,
"volume": 1955.5348348809819,
"volume_molar": 8.178129192178215,
"formula_full": "Sr20 Ca12 Mn28 Fe4 O80",
"formula_reduced": "Sr5Ca3Mn7FeO20",
"formula_anonymous": "AB3C5D7E20",
"energy": -1107.21695476,
"energy_per_atom": -7.6890066302777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -996.52895476,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 132.0038217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.725000Z",
"spacegroup": 1
},
{
"id": "mp-561845",
"created_at": "2022-09-04T14:47:14.793754Z",
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},
{
"id": "mp-1099669",
"created_at": "2022-09-04T14:48:15.532265Z",
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{
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"total_magnetization": 5.74e-05,
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"updated_at": "2021-11-28T01:36:57.887000Z",
"spacegroup": 135
},
{
"id": "mp-1197746",
"created_at": "2022-09-04T14:42:49.927509Z",
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"formula_full": "Na4 Si32 H28 O80",
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}
]
}