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{
"id": "mp-758925",
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"structure_string": "Na24 Zn12 As16 H24 O76\n1.0\n12.373284 0.000000 0.000000\n0.000000 12.373284 0.000000\n0.000000 0.000000 12.373284\nNa Zn As H O\n24 12 16 24 76\ndirect\n0.002645 0.252865 0.578776 Na\n0.004507 0.742375 0.326142 Na\n0.078776 0.497355 0.747135 Na\n0.173858 0.995493 0.242375 Na\n0.242375 0.173858 0.995493 Na\n0.247135 0.421224 0.502645 Na\n0.252865 0.578776 0.002645 Na\n0.257625 0.826142 0.495493 Na\n0.326142 0.004507 0.742375 Na\n0.421224 0.502645 0.247135 Na\n0.495493 0.257625 0.826142 Na\n0.497355 0.747135 0.078776 Na\n0.502645 0.247135 0.421224 Na\n0.504507 0.757625 0.673858 Na\n0.578776 0.002645 0.252865 Na\n0.673858 0.504507 0.757625 Na\n0.742375 0.326142 0.004507 Na\n0.747135 0.078776 0.497355 Na\n0.752865 0.921224 0.997355 Na\n0.757625 0.673858 0.504507 Na\n0.826142 0.495493 0.257625 Na\n0.921224 0.997355 0.752865 Na\n0.995493 0.242375 0.173858 Na\n0.997355 0.752865 0.921224 Na\n0.010234 0.752246 0.625017 Zn\n0.125017 0.489766 0.247754 Zn\n0.247754 0.125017 0.489766 Zn\n0.252246 0.874983 0.989766 Zn\n0.374983 0.510234 0.747754 Zn\n0.489766 0.247754 0.125017 Zn\n0.510234 0.747754 0.374983 Zn\n0.625017 0.010234 0.752246 Zn\n0.747754 0.374983 0.510234 Zn\n0.752246 0.625017 0.010234 Zn\n0.874983 0.989766 0.252246 Zn\n0.989766 0.252246 0.874983 Zn\n0.017245 0.982755 0.482755 As\n0.031738 0.031738 0.031738 As\n0.220993 0.279007 0.720993 As\n0.230942 0.730942 0.769058 As\n0.269058 0.269058 0.269058 As\n0.279007 0.720993 0.220993 As\n0.468262 0.968262 0.531738 As\n0.482755 0.017245 0.982755 As\n0.517245 0.517245 0.517245 As\n0.531738 0.468262 0.968262 As\n0.720993 0.220993 0.279007 As\n0.730942 0.769058 0.230942 As\n0.769058 0.230942 0.730942 As\n0.779007 0.779007 0.779007 As\n0.968262 0.531738 0.468262 As\n0.982755 0.482755 0.017245 As\n0.040289 0.178745 0.380287 H\n0.067840 0.301329 0.375974 H\n0.124026 0.932160 0.801329 H\n0.119713 0.959711 0.678745 H\n0.178745 0.380287 0.040289 H\n0.198671 0.624026 0.567840 H\n0.301329 0.375974 0.067840 H\n0.321255 0.619713 0.540289 H\n0.380287 0.040289 0.178745 H\n0.375974 0.067840 0.301329 H\n0.432160 0.698671 0.875974 H\n0.459711 0.821255 0.880287 H\n0.540289 0.321255 0.619713 H\n0.567840 0.198671 0.624026 H\n0.624026 0.567840 0.198671 H\n0.619713 0.540289 0.321255 H\n0.678745 0.119713 0.959711 H\n0.698671 0.875974 0.432160 H\n0.801329 0.124026 0.932160 H\n0.821255 0.880287 0.459711 H\n0.880287 0.459711 0.821255 H\n0.875974 0.432160 0.698671 H\n0.932160 0.801329 0.124026 H\n0.959711 0.678745 0.119713 H\n0.005255 0.251064 0.379159 O\n0.008528 0.546305 0.334431 O\n0.046305 0.165569 0.991472 O\n0.047310 0.452690 0.547310 O\n0.057349 0.416193 0.116828 O\n0.061832 0.561832 0.938168 O\n0.083807 0.883172 0.557349 O\n0.092490 0.308693 0.770555 O\n0.116828 0.057349 0.416193 O\n0.120841 0.994745 0.751064 O\n0.128242 0.668768 0.695662 O\n0.165569 0.991472 0.046305 O\n0.168768 0.804338 0.871758 O\n0.190461 0.190461 0.190461 O\n0.191307 0.229445 0.592490 O\n0.195662 0.371758 0.331232 O\n0.199816 0.800184 0.300184 O\n0.229445 0.592490 0.191307 O\n0.248936 0.620841 0.505255 O\n0.251064 0.379159 0.005255 O\n0.270555 0.407510 0.691307 O\n0.300184 0.199816 0.800184 O\n0.304338 0.628242 0.831232 O\n0.308693 0.770555 0.092490 O\n0.309539 0.809539 0.690461 O\n0.331232 0.195662 0.371758 O\n0.334431 0.008528 0.546305 O\n0.371758 0.331232 0.195662 O\n0.379159 0.005255 0.251064 O\n0.383172 0.942651 0.916193 O\n0.407510 0.691307 0.270555 O\n0.416193 0.116828 0.057349 O\n0.438168 0.438168 0.438168 O\n0.442651 0.583807 0.616828 O\n0.452690 0.547310 0.047310 O\n0.453695 0.834431 0.491472 O\n0.491472 0.453695 0.834431 O\n0.494745 0.748936 0.879159 O\n0.505255 0.248936 0.620841 O\n0.508528 0.953695 0.665569 O\n0.546305 0.334431 0.008528 O\n0.547310 0.047310 0.452690 O\n0.557349 0.083807 0.883172 O\n0.561832 0.938168 0.061832 O\n0.583807 0.616828 0.442651 O\n0.592490 0.191307 0.229445 O\n0.616828 0.442651 0.583807 O\n0.620841 0.505255 0.248936 O\n0.628242 0.831232 0.304338 O\n0.665569 0.508528 0.953695 O\n0.668768 0.695662 0.128242 O\n0.690461 0.309539 0.809539 O\n0.691307 0.270555 0.407510 O\n0.695662 0.128242 0.668768 O\n0.699816 0.699816 0.699816 O\n0.729445 0.907510 0.808693 O\n0.748936 0.879159 0.494745 O\n0.751064 0.120841 0.994745 O\n0.770555 0.092490 0.308693 O\n0.800184 0.300184 0.199816 O\n0.804338 0.871758 0.168768 O\n0.808693 0.729445 0.907510 O\n0.809539 0.690461 0.309539 O\n0.831232 0.304338 0.628242 O\n0.834431 0.491472 0.453695 O\n0.871758 0.168768 0.804338 O\n0.879159 0.494745 0.748936 O\n0.883172 0.557349 0.083807 O\n0.907510 0.808693 0.729445 O\n0.916193 0.383172 0.942651 O\n0.938168 0.061832 0.561832 O\n0.942651 0.916193 0.383172 O\n0.952690 0.952690 0.952690 O\n0.953695 0.665569 0.508528 O\n0.991472 0.046305 0.165569 O\n0.994745 0.751064 0.120841 O\n",
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"elements": [
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"formula_full": "Na24 Zn12 As16 H24 O76",
"formula_reduced": "Na6Zn3As4H6O19",
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"updated_at": "2021-11-28T01:37:26.607000Z",
"spacegroup": 198
},
{
"id": "mp-831186",
"created_at": "2022-09-04T14:43:15.655240Z",
"structure_string": "Li16 V16 S24 O96\n1.0\n8.785877 0.000000 0.000000\n0.000000 8.903390 0.000000\n0.000000 0.000000 24.388491\nLi V S O\n16 16 24 96\ndirect\n0.037233 0.622375 0.290705 Li\n0.037233 0.877625 0.790705 Li\n0.144281 0.931600 0.009504 Li\n0.144281 0.568400 0.509504 Li\n0.355719 0.068400 0.509504 Li\n0.355719 0.431600 0.009504 Li\n0.462767 0.122375 0.290705 Li\n0.462767 0.377625 0.790705 Li\n0.537233 0.622375 0.209295 Li\n0.537233 0.877625 0.709295 Li\n0.644281 0.568400 0.990496 Li\n0.644281 0.931600 0.490496 Li\n0.855719 0.431600 0.490496 Li\n0.855719 0.068400 0.990496 Li\n0.962767 0.122375 0.209295 Li\n0.962767 0.377625 0.709295 Li\n0.003292 0.400355 0.062816 V\n0.003292 0.099645 0.562816 V\n0.998311 0.796526 0.179472 V\n0.998311 0.703474 0.679472 V\n0.501689 0.296526 0.179472 V\n0.501689 0.203474 0.679472 V\n0.496708 0.599645 0.562816 V\n0.496708 0.900355 0.062816 V\n0.503292 0.400355 0.437184 V\n0.503292 0.099645 0.937184 V\n0.498311 0.703474 0.820528 V\n0.498311 0.796526 0.320528 V\n0.001689 0.296526 0.320528 V\n0.001689 0.203474 0.820528 V\n0.996708 0.900355 0.437184 V\n0.996708 0.599645 0.937184 V\n0.144107 0.946700 0.299529 S\n0.144107 0.553300 0.799529 S\n0.148632 0.254103 0.447972 S\n0.148632 0.245897 0.947972 S\n0.194995 0.093125 0.116326 S\n0.194995 0.406875 0.616326 S\n0.305005 0.593125 0.116326 S\n0.305005 0.906875 0.616326 S\n0.351368 0.754103 0.447972 S\n0.351368 0.745897 0.947972 S\n0.355893 0.446700 0.299529 S\n0.355893 0.053300 0.799529 S\n0.644107 0.553300 0.700471 S\n0.644107 0.946700 0.200471 S\n0.648632 0.254103 0.052028 S\n0.648632 0.245897 0.552028 S\n0.694995 0.093125 0.383674 S\n0.694995 0.406875 0.883674 S\n0.805005 0.593125 0.383674 S\n0.805005 0.906875 0.883674 S\n0.851368 0.754103 0.052028 S\n0.851368 0.745897 0.552028 S\n0.855893 0.446700 0.200471 S\n0.855893 0.053300 0.700471 S\n0.065240 0.389482 0.465668 O\n0.065240 0.110518 0.965668 O\n0.082607 0.092535 0.278748 O\n0.082607 0.407465 0.778748 O\n0.084354 0.113766 0.475904 O\n0.084354 0.386234 0.975904 O\n0.088979 0.913239 0.354795 O\n0.088979 0.586761 0.854795 O\n0.094328 0.188531 0.083065 O\n0.094328 0.311469 0.583065 O\n0.093871 0.822662 0.262064 O\n0.093871 0.677338 0.762064 O\n0.098013 0.010347 0.156918 O\n0.098013 0.489653 0.656918 O\n0.139734 0.231373 0.388546 O\n0.139734 0.268627 0.888546 O\n0.185881 0.455126 0.297742 O\n0.185881 0.044874 0.797742 O\n0.189647 0.678810 0.146342 O\n0.189647 0.821190 0.646342 O\n0.189576 0.763192 0.466513 O\n0.189576 0.736808 0.966513 O\n0.231647 0.016775 0.577643 O\n0.231647 0.483225 0.077643 O\n0.268353 0.983225 0.077643 O\n0.268353 0.516775 0.577643 O\n0.310424 0.236808 0.966513 O\n0.310424 0.263192 0.466513 O\n0.310353 0.178810 0.146342 O\n0.310353 0.321190 0.646342 O\n0.314119 0.955126 0.297742 O\n0.314119 0.544874 0.797742 O\n0.360266 0.731373 0.388546 O\n0.360266 0.768627 0.888546 O\n0.401987 0.510347 0.156918 O\n0.401987 0.989653 0.656918 O\n0.406129 0.322662 0.262064 O\n0.406129 0.177338 0.762064 O\n0.405672 0.688531 0.083065 O\n0.405672 0.811469 0.583065 O\n0.411021 0.086761 0.854795 O\n0.411021 0.413239 0.354795 O\n0.415646 0.613766 0.475904 O\n0.415646 0.886234 0.975904 O\n0.417393 0.592535 0.278748 O\n0.417393 0.907465 0.778748 O\n0.434760 0.610518 0.965668 O\n0.434760 0.889482 0.465668 O\n0.565240 0.389482 0.034332 O\n0.565240 0.110518 0.534332 O\n0.582607 0.092535 0.221252 O\n0.582607 0.407465 0.721252 O\n0.584354 0.113766 0.024096 O\n0.584354 0.386234 0.524096 O\n0.588979 0.586761 0.645205 O\n0.588979 0.913239 0.145205 O\n0.594328 0.188531 0.416935 O\n0.594328 0.311469 0.916935 O\n0.593871 0.822662 0.237936 O\n0.593871 0.677338 0.737936 O\n0.598013 0.010347 0.343082 O\n0.598013 0.489653 0.843082 O\n0.639734 0.231373 0.111454 O\n0.639734 0.268627 0.611454 O\n0.685881 0.455126 0.202258 O\n0.685881 0.044874 0.702258 O\n0.689647 0.678810 0.353658 O\n0.689647 0.821190 0.853658 O\n0.689576 0.763192 0.033487 O\n0.689576 0.736808 0.533487 O\n0.731647 0.483225 0.422357 O\n0.731647 0.016775 0.922357 O\n0.768353 0.983225 0.422357 O\n0.768353 0.516775 0.922357 O\n0.810424 0.263192 0.033487 O\n0.810424 0.236808 0.533487 O\n0.810353 0.178810 0.353658 O\n0.810353 0.321190 0.853658 O\n0.814119 0.544874 0.702258 O\n0.814119 0.955126 0.202258 O\n0.860266 0.731373 0.111454 O\n0.860266 0.768627 0.611454 O\n0.901987 0.510347 0.343082 O\n0.901987 0.989653 0.843082 O\n0.906129 0.322662 0.237936 O\n0.906129 0.177338 0.737936 O\n0.905672 0.688531 0.416935 O\n0.905672 0.811469 0.916935 O\n0.911021 0.413239 0.145205 O\n0.911021 0.086761 0.645205 O\n0.915646 0.613766 0.024096 O\n0.915646 0.886234 0.524096 O\n0.917393 0.592535 0.221252 O\n0.917393 0.907465 0.721252 O\n0.934760 0.610518 0.534332 O\n0.934760 0.889482 0.034332 O\n",
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"elements": [
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],
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"formula_full": "Li16 V16 S24 O96",
"formula_reduced": "Li2V2(SO4)3",
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"updated_at": "2021-11-28T01:36:11.507000Z",
"spacegroup": 61
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{
"id": "mp-1201000",
"created_at": "2022-09-04T14:41:03.016297Z",
"structure_string": "In8 H80 C16 Se8 Cl24 O16\n1.0\n10.855201 0.000000 0.000000\n0.000000 11.177896 0.000000\n0.000000 0.000000 17.705000\nIn H C Se Cl O\n8 80 16 8 24 16\ndirect\n0.247325 0.482291 0.681408 In\n0.747325 0.517709 0.818592 In\n0.752675 0.017709 0.181408 In\n0.252675 0.982291 0.318592 In\n0.752675 0.517709 0.318592 In\n0.252675 0.482291 0.181408 In\n0.247325 0.982291 0.818592 In\n0.747325 0.017709 0.681408 In\n0.059880 0.369343 0.778870 H\n0.559880 0.630657 0.721130 H\n0.940120 0.130657 0.278870 H\n0.440120 0.869343 0.221130 H\n0.940120 0.630657 0.221130 H\n0.440120 0.369343 0.278870 H\n0.059880 0.869343 0.721130 H\n0.559880 0.130657 0.778870 H\n0.134029 0.265052 0.735290 H\n0.634029 0.734948 0.764710 H\n0.865971 0.234948 0.235290 H\n0.365971 0.765052 0.264710 H\n0.865971 0.734948 0.264710 H\n0.365971 0.265052 0.235290 H\n0.134029 0.765052 0.764710 H\n0.634029 0.234948 0.735290 H\n0.164498 0.457714 0.464984 H\n0.664498 0.542286 0.035016 H\n0.835502 0.042286 0.964984 H\n0.335502 0.957714 0.535016 H\n0.835502 0.542286 0.535016 H\n0.335502 0.457714 0.964984 H\n0.164498 0.957714 0.035016 H\n0.664498 0.042286 0.464984 H\n0.297314 0.381357 0.427883 H\n0.797314 0.618643 0.072117 H\n0.702686 0.118643 0.927883 H\n0.202686 0.881357 0.572117 H\n0.702686 0.618643 0.572117 H\n0.202686 0.381357 0.927883 H\n0.297314 0.881357 0.072117 H\n0.797314 0.118643 0.427883 H\n0.317297 0.509402 0.488900 H\n0.817297 0.490598 0.011100 H\n0.682703 0.990598 0.988900 H\n0.182703 0.009402 0.511100 H\n0.682703 0.490598 0.511100 H\n0.182703 0.509402 0.988900 H\n0.317297 0.009402 0.011100 H\n0.817297 0.990598 0.488900 H\n0.446853 0.209044 0.602671 H\n0.946853 0.790956 0.897329 H\n0.553147 0.290956 0.102671 H\n0.053147 0.709044 0.397329 H\n0.553147 0.790956 0.397329 H\n0.053147 0.209044 0.102671 H\n0.446853 0.709044 0.897329 H\n0.946853 0.290956 0.602671 H\n0.455103 0.248480 0.503890 H\n0.955103 0.751520 0.996110 H\n0.544897 0.251520 0.003890 H\n0.044897 0.748480 0.496110 H\n0.544897 0.751520 0.496110 H\n0.044897 0.248480 0.003890 H\n0.455103 0.748480 0.996110 H\n0.955103 0.251520 0.503890 H\n0.487458 0.359972 0.575550 H\n0.987458 0.640028 0.924450 H\n0.512542 0.140028 0.075550 H\n0.012542 0.859972 0.424450 H\n0.512542 0.640028 0.424450 H\n0.012542 0.359972 0.075550 H\n0.487458 0.859972 0.924450 H\n0.987458 0.140028 0.575550 H\n0.366354 0.273567 0.747644 H\n0.866354 0.726433 0.752356 H\n0.633646 0.226433 0.247644 H\n0.133646 0.773567 0.252356 H\n0.633646 0.726433 0.252356 H\n0.133646 0.273567 0.247644 H\n0.366354 0.773567 0.752356 H\n0.866354 0.226433 0.747644 H\n0.435912 0.382993 0.786608 H\n0.935912 0.617007 0.713392 H\n0.564088 0.117007 0.286608 H\n0.064088 0.882993 0.213392 H\n0.564088 0.617007 0.213392 H\n0.064088 0.382993 0.286608 H\n0.435912 0.882993 0.713392 H\n0.935912 0.117007 0.786608 H\n0.433959 0.280305 0.560951 C\n0.933959 0.719695 0.939049 C\n0.566041 0.219695 0.060951 C\n0.066041 0.780305 0.439049 C\n0.566041 0.719695 0.439049 C\n0.066041 0.280305 0.060951 C\n0.433959 0.780305 0.939049 C\n0.933959 0.219695 0.560951 C\n0.260044 0.431554 0.475832 C\n0.760044 0.568446 0.024168 C\n0.739956 0.068446 0.975832 C\n0.239956 0.931554 0.524168 C\n0.739956 0.568446 0.524168 C\n0.239956 0.431554 0.975832 C\n0.260044 0.931554 0.024168 C\n0.760044 0.068446 0.475832 C\n0.257906 0.320301 0.561669 Se\n0.757906 0.679699 0.938331 Se\n0.742094 0.179699 0.061669 Se\n0.242094 0.820301 0.438331 Se\n0.742094 0.679699 0.438331 Se\n0.242094 0.320301 0.061669 Se\n0.257906 0.820301 0.938331 Se\n0.757906 0.179699 0.561669 Se\n0.423347 0.603238 0.631826 Cl\n0.923347 0.396762 0.868174 Cl\n0.576653 0.896762 0.131826 Cl\n0.076653 0.103238 0.368174 Cl\n0.576653 0.396762 0.368174 Cl\n0.076653 0.603238 0.131826 Cl\n0.423347 0.103238 0.868174 Cl\n0.923347 0.896762 0.631826 Cl\n0.237203 0.606303 0.798715 Cl\n0.737203 0.393697 0.701285 Cl\n0.762797 0.893697 0.298715 Cl\n0.262797 0.106303 0.201285 Cl\n0.762797 0.393697 0.201285 Cl\n0.262797 0.606303 0.298715 Cl\n0.237203 0.106303 0.701285 Cl\n0.737203 0.893697 0.798715 Cl\n0.066979 0.584472 0.621838 Cl\n0.566979 0.415528 0.878162 Cl\n0.933021 0.915528 0.121838 Cl\n0.433021 0.084472 0.378162 Cl\n0.933021 0.415528 0.378162 Cl\n0.433021 0.584472 0.121838 Cl\n0.066979 0.084472 0.878162 Cl\n0.566979 0.915528 0.621838 Cl\n0.107698 0.349797 0.732700 O\n0.607698 0.650203 0.767300 O\n0.892302 0.150203 0.232700 O\n0.392302 0.849797 0.267300 O\n0.892302 0.650203 0.267300 O\n0.392302 0.349797 0.232700 O\n0.107698 0.849797 0.767300 O\n0.607698 0.150203 0.732700 O\n0.388906 0.358071 0.741064 O\n0.888906 0.641929 0.758936 O\n0.611094 0.141929 0.241064 O\n0.111094 0.858071 0.258936 O\n0.611094 0.641929 0.258936 O\n0.111094 0.358071 0.241064 O\n0.388906 0.858071 0.758936 O\n0.888906 0.141929 0.741064 O\n",
"nsites": 152,
"nelements": 6,
"elements": [
"In",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-In-O-Se",
"density": 2.2646806158315083,
"density_atomic": 0.07075379236924552,
"volume": 2148.2947402557843,
"volume_molar": 8.511403499860508,
"formula_full": "In8 H80 C16 Se8 Cl24 O16",
"formula_reduced": "InH10C2SeCl3O2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -716.92275885,
"energy_per_atom": -4.716597097697369,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -687.41875885,
"band_gap": 3.3684000000000003,
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"is_magnetic": false,
"total_magnetization": 0.0010544,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.182000Z",
"spacegroup": 61
},
{
"id": "mp-1247571",
"created_at": "2022-09-04T14:41:57.146056Z",
"structure_string": "Sr4 Ca28 Mn24 Cr8 O88\n1.0\n10.872479 -0.040400 -0.046283\n-0.054630 15.585573 0.004767\n-0.044657 0.002985 10.875683\nSr Ca Mn Cr O\n4 28 24 8 88\ndirect\n0.997511 0.114981 0.503125 Sr\n0.500102 0.387020 0.998768 Sr\n0.242461 0.392155 0.253052 Sr\n0.227907 0.114755 0.234720 Sr\n0.994026 0.108565 0.006080 Ca\n0.015876 0.629245 0.495069 Ca\n0.015591 0.629676 0.997205 Ca\n0.541636 0.127750 0.483997 Ca\n0.546574 0.126359 0.980249 Ca\n0.522416 0.624527 0.497912 Ca\n0.522154 0.623698 0.998619 Ca\n0.498063 0.391209 0.502651 Ca\n0.495253 0.857184 0.001342 Ca\n0.496305 0.857219 0.501519 Ca\n0.964970 0.388215 0.002957 Ca\n0.961616 0.387904 0.501168 Ca\n0.969801 0.871502 0.009216 Ca\n0.968963 0.871907 0.504943 Ca\n0.235342 0.397972 0.743923 Ca\n0.224435 0.871399 0.254502 Ca\n0.227459 0.869660 0.753048 Ca\n0.736406 0.389881 0.252163 Ca\n0.732052 0.385675 0.747634 Ca\n0.742519 0.862129 0.252149 Ca\n0.739261 0.862602 0.748982 Ca\n0.224998 0.110074 0.740961 Ca\n0.269008 0.631911 0.256574 Ca\n0.270246 0.631202 0.757854 Ca\n0.775506 0.117070 0.248035 Ca\n0.780178 0.119025 0.752394 Ca\n0.770096 0.625531 0.253166 Ca\n0.769865 0.624364 0.756285 Ca\n0.001231 0.504003 0.250330 Mn\n0.000863 0.502921 0.750849 Mn\n0.508429 0.983702 0.233778 Mn\n0.507395 0.984545 0.736264 Mn\n0.499704 0.506304 0.251880 Mn\n0.496644 0.505532 0.749923 Mn\n0.248199 0.513480 0.002857 Mn\n0.247370 0.514038 0.504339 Mn\n0.744730 0.995693 0.994672 Mn\n0.741880 0.997606 0.496403 Mn\n0.750818 0.504347 0.001454 Mn\n0.748817 0.504923 0.503104 Mn\n0.251163 0.753825 0.004721 Mn\n0.251502 0.754146 0.505022 Mn\n0.755680 0.249977 0.001905 Mn\n0.749260 0.251222 0.502982 Mn\n0.750570 0.747223 0.000732 Mn\n0.750483 0.746932 0.501693 Mn\n0.001870 0.749856 0.251236 Mn\n0.001565 0.748971 0.749916 Mn\n0.519533 0.255928 0.252957 Mn\n0.514512 0.254257 0.748488 Mn\n0.500356 0.747029 0.253418 Mn\n0.500661 0.746363 0.753842 Mn\n0.992144 0.993485 0.253734 Cr\n0.994251 0.991206 0.756393 Cr\n0.237278 0.991324 0.007698 Cr\n0.237761 0.992734 0.514888 Cr\n0.262792 0.234423 0.939057 Cr\n0.267488 0.233945 0.457334 Cr\n0.979912 0.256203 0.264856 Cr\n0.987559 0.256149 0.766784 Cr\n0.108830 0.778584 0.106582 O\n0.108474 0.779458 0.606309 O\n0.588433 0.249614 0.089615 O\n0.584950 0.257937 0.584748 O\n0.611758 0.765953 0.113323 O\n0.611484 0.765284 0.613458 O\n0.393937 0.196548 0.356418 O\n0.394860 0.187703 0.852596 O\n0.397451 0.728882 0.399986 O\n0.397811 0.728201 0.899978 O\n0.907435 0.244666 0.419912 O\n0.923481 0.239722 0.926593 O\n0.893215 0.730087 0.392718 O\n0.894296 0.730707 0.892277 O\n0.155169 0.246421 0.336418 O\n0.170997 0.250493 0.801688 O\n0.148452 0.735830 0.355202 O\n0.148007 0.735751 0.854304 O\n0.660749 0.222590 0.353831 O\n0.662217 0.226416 0.851557 O\n0.644003 0.726120 0.359085 O\n0.643785 0.725506 0.858724 O\n0.358146 0.775460 0.148786 O\n0.358894 0.774427 0.648800 O\n0.848504 0.279732 0.152523 O\n0.855715 0.276800 0.652421 O\n0.860677 0.768901 0.141512 O\n0.861292 0.770071 0.641367 O\n0.361836 0.491778 0.136187 O\n0.355778 0.491413 0.639828 O\n0.352711 0.994350 0.157295 O\n0.347574 0.994404 0.669888 O\n0.859940 0.483184 0.143861 O\n0.857615 0.481449 0.645609 O\n0.843144 0.976128 0.141718 O\n0.846233 0.979482 0.647701 O\n0.141315 0.010109 0.366267 O\n0.141257 0.008253 0.859116 O\n0.146113 0.523579 0.356220 O\n0.148146 0.520890 0.853127 O\n0.625984 0.029584 0.344515 O\n0.632677 0.027524 0.843083 O\n0.641356 0.522438 0.360572 O\n0.639814 0.518154 0.858979 O\n0.390256 0.513464 0.395176 O\n0.389329 0.517902 0.891979 O\n0.878050 0.013862 0.390219 O\n0.887984 0.012728 0.890054 O\n0.894108 0.519362 0.395130 O\n0.895994 0.520426 0.894371 O\n0.108158 0.479647 0.104088 O\n0.107619 0.476490 0.604167 O\n0.097603 0.982369 0.107437 O\n0.096833 0.979061 0.615061 O\n0.615459 0.488985 0.116668 O\n0.609117 0.486692 0.612170 O\n0.589958 0.991958 0.078739 O\n0.584800 0.992515 0.579815 O\n0.012038 0.381282 0.287600 O\n0.016708 0.380638 0.790992 O\n0.003128 0.870443 0.292848 O\n0.004054 0.872673 0.793744 O\n0.496004 0.378837 0.277400 O\n0.487039 0.378102 0.768480 O\n0.516716 0.870234 0.291671 O\n0.516453 0.869517 0.791515 O\n0.486756 0.628507 0.213366 O\n0.488067 0.627731 0.711830 O\n0.992397 0.130069 0.220827 O\n0.999116 0.126484 0.730099 O\n0.993095 0.626919 0.211514 O\n0.992810 0.626720 0.709946 O\n0.218988 0.135319 0.015381 O\n0.241823 0.131413 0.535693 O\n0.233696 0.636171 0.042380 O\n0.233600 0.636240 0.543401 O\n0.757409 0.122594 0.032544 O\n0.749613 0.125827 0.540293 O\n0.745948 0.625888 0.036747 O\n0.745512 0.625165 0.540725 O\n0.291448 0.331464 0.531322 O\n0.277692 0.329219 0.022115 O\n0.282492 0.881772 0.465039 O\n0.282030 0.880122 0.961592 O\n0.743264 0.377867 0.467672 O\n0.748350 0.376405 0.964657 O\n0.745830 0.872650 0.466834 O\n0.747586 0.872741 0.961987 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.158483196570186,
"density_atomic": 0.08248006164389642,
"volume": 1842.8696217063039,
"volume_molar": 7.301329121212707,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O88",
"formula_reduced": "SrCa7Mn6Cr2O22",
"formula_anonymous": "AB2C6D7E22",
"energy": -1180.34399763,
"energy_per_atom": -7.7654210370394745,
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"formation_energy": null,
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"energy_uncorrected": -1063.86399763,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 103.9999997,
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"updated_at": "2021-11-28T01:35:35.750000Z",
"spacegroup": 1
},
{
"id": "mp-28709",
"created_at": "2022-09-04T14:42:20.081831Z",
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"elements": [
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{
"id": "mp-1268192",
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"structure_string": "Sr4 Ca28 Mn32 O88\n1.0\n10.898916 -0.027446 -0.078239\n-0.036373 15.607852 -0.009095\n-0.076348 -0.006804 10.843256\nSr Ca Mn O\n4 28 32 88\ndirect\n0.004177 0.117136 0.499536 Sr\n0.498072 0.387576 0.999844 Sr\n0.239961 0.388159 0.260763 Sr\n0.230766 0.116349 0.242595 Sr\n0.001382 0.108660 0.001418 Ca\n0.018339 0.627161 0.494959 Ca\n0.018489 0.627262 0.995990 Ca\n0.537000 0.126524 0.485331 Ca\n0.541602 0.125917 0.982565 Ca\n0.522633 0.625500 0.498137 Ca\n0.522168 0.625138 0.998875 Ca\n0.495246 0.392349 0.502825 Ca\n0.492240 0.857178 0.001259 Ca\n0.493827 0.856923 0.501554 Ca\n0.966546 0.387634 0.999298 Ca\n0.962910 0.386352 0.498124 Ca\n0.971117 0.872303 0.009094 Ca\n0.971446 0.873049 0.508614 Ca\n0.231009 0.395315 0.756409 Ca\n0.223852 0.871413 0.252849 Ca\n0.223587 0.870927 0.751186 Ca\n0.742309 0.392811 0.253229 Ca\n0.737123 0.389110 0.749626 Ca\n0.742818 0.861041 0.251964 Ca\n0.741703 0.861737 0.750063 Ca\n0.226148 0.111211 0.743547 Ca\n0.268951 0.629553 0.257760 Ca\n0.269435 0.629286 0.758275 Ca\n0.778760 0.118956 0.250139 Ca\n0.782867 0.119261 0.754818 Ca\n0.771439 0.625862 0.254050 Ca\n0.771209 0.625042 0.756705 Ca\n0.991196 0.991636 0.253841 Mn\n0.992423 0.991237 0.755155 Mn\n0.002185 0.503815 0.247911 Mn\n0.000679 0.503021 0.747934 Mn\n0.509977 0.982961 0.232399 Mn\n0.509254 0.983642 0.734950 Mn\n0.499914 0.506721 0.252376 Mn\n0.496894 0.505845 0.750596 Mn\n0.241826 0.994418 0.007855 Mn\n0.244312 0.994438 0.512801 Mn\n0.249604 0.506919 0.003795 Mn\n0.249140 0.506788 0.505820 Mn\n0.745183 0.996921 0.995366 Mn\n0.743003 0.998127 0.496325 Mn\n0.750335 0.504814 0.001603 Mn\n0.748238 0.504979 0.502770 Mn\n0.261632 0.240239 0.948879 Mn\n0.268089 0.240145 0.470596 Mn\n0.250516 0.752113 0.004710 Mn\n0.250949 0.752017 0.505247 Mn\n0.755979 0.249681 0.004958 Mn\n0.749287 0.251048 0.506306 Mn\n0.751033 0.747304 0.000844 Mn\n0.751237 0.746983 0.501528 Mn\n0.985517 0.255466 0.259169 Mn\n0.992294 0.255344 0.759790 Mn\n0.002134 0.748585 0.251351 Mn\n0.001783 0.748238 0.750928 Mn\n0.525566 0.257820 0.258764 Mn\n0.522167 0.255711 0.753103 Mn\n0.500221 0.746909 0.253719 Mn\n0.500261 0.746358 0.753801 Mn\n0.108331 0.776372 0.106028 O\n0.107955 0.776029 0.605594 O\n0.583728 0.251330 0.097096 O\n0.580242 0.258257 0.590877 O\n0.610921 0.765581 0.112279 O\n0.610832 0.764742 0.612393 O\n0.401913 0.207470 0.354997 O\n0.406367 0.199005 0.851010 O\n0.398014 0.729295 0.399587 O\n0.398124 0.729188 0.899769 O\n0.895307 0.242471 0.415470 O\n0.911726 0.237598 0.923558 O\n0.893137 0.728535 0.392728 O\n0.893297 0.728351 0.892579 O\n0.143006 0.242583 0.343048 O\n0.166728 0.249202 0.796597 O\n0.148476 0.735176 0.354638 O\n0.147754 0.734302 0.854657 O\n0.654468 0.216987 0.353288 O\n0.657556 0.221707 0.849785 O\n0.644847 0.726059 0.358204 O\n0.644307 0.725626 0.858184 O\n0.357891 0.774482 0.149057 O\n0.357994 0.773615 0.649492 O\n0.843355 0.275984 0.154907 O\n0.848019 0.274925 0.653303 O\n0.860239 0.767891 0.141458 O\n0.860598 0.768647 0.641318 O\n0.360465 0.488911 0.142393 O\n0.354289 0.488381 0.647091 O\n0.352537 0.992230 0.158791 O\n0.349487 0.992477 0.668972 O\n0.860349 0.483426 0.140203 O\n0.857524 0.481580 0.641801 O\n0.844422 0.977465 0.145268 O\n0.845973 0.979049 0.646994 O\n0.140536 0.009869 0.368493 O\n0.139676 0.011324 0.865189 O\n0.145947 0.520188 0.356364 O\n0.146600 0.519131 0.853967 O\n0.625494 0.030303 0.342896 O\n0.630480 0.028755 0.842332 O\n0.642964 0.522765 0.358959 O\n0.641668 0.518591 0.858014 O\n0.394359 0.516801 0.396967 O\n0.392740 0.520122 0.894343 O\n0.880492 0.014997 0.389650 O\n0.885932 0.014644 0.893927 O\n0.892586 0.517107 0.393393 O\n0.893902 0.518554 0.893121 O\n0.106898 0.479975 0.104388 O\n0.106016 0.476516 0.605043 O\n0.096992 0.982047 0.117519 O\n0.098432 0.979871 0.620096 O\n0.615092 0.489346 0.116520 O\n0.608292 0.487733 0.611674 O\n0.588173 0.991010 0.077637 O\n0.584994 0.991363 0.578657 O\n0.005810 0.379183 0.281512 O\n0.008492 0.378654 0.785877 O\n-0.000009 0.870332 0.291959 O\n0.000384 0.870571 0.793147 O\n0.500653 0.378912 0.277874 O\n0.495015 0.377414 0.769304 O\n0.517996 0.869517 0.291282 O\n0.518554 0.869169 0.790806 O\n0.486302 0.627817 0.213000 O\n0.486892 0.627108 0.711866 O\n0.994686 0.132429 0.216286 O\n0.000014 0.130353 0.727996 O\n0.994578 0.625124 0.212469 O\n0.993685 0.624423 0.711031 O\n0.237598 0.128690 0.016632 O\n0.254813 0.125425 0.531760 O\n0.236481 0.632344 0.040389 O\n0.236485 0.632002 0.540561 O\n0.750757 0.123801 0.036146 O\n0.746394 0.125595 0.541568 O\n0.744630 0.625726 0.037634 O\n0.744733 0.625140 0.540685 O\n0.282026 0.356033 0.497348 O\n0.267268 0.355754 0.985833 O\n0.281662 0.881172 0.464440 O\n0.279579 0.880805 0.961623 O\n0.740649 0.376815 0.468746 O\n0.746456 0.374981 0.966796 O\n0.748145 0.872745 0.466242 O\n0.749328 0.872803 0.963783 O\n",
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{
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"elements": [
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},
{
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{
"id": "mp-1247606",
"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-532617",
"created_at": "2022-09-04T14:48:26.990636Z",
"structure_string": "Rb16 Yb3 Ti13 P24 O96\n1.0\n10.162126 -0.028412 0.002062\n-0.028433 10.159793 0.005985\n0.004196 0.011914 20.323235\nO P Rb Ti Yb\n96 24 16 13 3\ndirect\n0.005828 0.077951 0.173172 O\n0.004743 0.106282 0.667484 O\n0.026282 0.931995 0.400597 O\n0.991736 0.971587 0.895414 O\n0.027919 0.809826 0.128448 O\n0.010483 0.787734 0.621932 O\n0.035976 0.290675 0.236926 O\n0.030544 0.304137 0.743495 O\n0.065360 0.170720 0.375176 O\n0.079671 0.199229 0.867674 O\n0.078267 0.378928 0.000998 O\n0.084601 0.350031 0.505258 O\n0.136812 0.992793 0.293272 O\n0.144687 1.005046 0.797447 O\n0.199517 0.761633 0.236531 O\n0.203923 0.745749 0.747855 O\n0.191968 0.733677 0.043065 O\n0.190045 0.723529 0.538991 O\n0.210496 0.524920 0.265395 O\n0.209232 0.504392 0.769188 O\n0.245413 0.434121 0.416909 O\n0.229726 0.422612 0.903931 O\n0.257357 0.020509 0.401487 O\n0.226401 0.017016 0.914276 O\n0.251071 0.975438 0.165562 O\n0.256320 0.990418 0.643977 O\n0.276992 0.592645 0.151825 O\n0.273759 0.587335 0.656904 O\n0.293980 0.501436 0.017037 O\n0.297337 0.471166 0.535925 O\n0.329367 0.246550 0.281370 O\n0.306075 0.269129 0.794728 O\n0.306824 0.241554 0.490983 O\n0.295439 0.261426 0.994767 O\n0.346204 0.011350 0.053757 O\n0.370941 0.001435 0.534857 O\n0.423228 0.653049 0.249687 O\n0.422929 0.635096 0.753726 O\n0.418102 0.810266 0.118752 O\n0.416723 0.809041 0.611169 O\n0.467476 0.702925 0.995740 O\n0.454551 0.700511 0.489551 O\n0.478019 0.197914 0.378620 O\n0.495030 0.197589 0.868944 O\n0.487200 0.037629 0.156106 O\n0.497818 0.035422 0.641281 O\n0.492595 0.915861 0.424739 O\n0.489404 0.891725 0.915747 O\n0.502398 0.415162 0.317439 O\n0.509278 0.415839 0.813072 O\n0.516883 0.533662 0.100696 O\n0.519900 0.546648 0.602366 O\n0.529918 0.658241 0.878968 O\n0.519433 0.694339 0.371371 O\n0.524078 0.205934 0.746869 O\n0.570615 0.197635 0.265195 O\n0.580323 0.306057 0.140850 O\n0.587125 0.313855 0.632387 O\n0.591053 0.143988 0.494076 O\n0.603309 0.164166 0.997992 O\n0.647661 0.509746 0.206868 O\n0.654980 0.510628 0.705586 O\n0.698651 0.741524 0.265726 O\n0.661942 0.753105 0.766438 O\n0.685350 0.774565 0.458197 O\n0.692889 0.767822 0.958140 O\n0.707356 0.975272 0.228476 O\n0.690863 0.990504 0.734939 O\n0.732540 0.084711 0.097213 O\n0.733657 0.086485 0.594514 O\n0.753296 0.465373 0.096108 O\n0.754041 0.482560 0.591841 O\n0.727960 0.522634 0.350349 O\n0.752565 0.526468 0.841923 O\n0.777568 0.921032 0.344995 O\n0.756896 0.913348 0.848778 O\n0.804435 0.016172 0.480335 O\n0.797808 0.011462 0.984148 O\n0.810096 0.222241 0.203231 O\n0.803115 0.231958 0.707589 O\n0.812312 0.254176 0.511328 O\n0.832434 0.247768 0.013086 O\n0.845370 0.494465 0.458925 O\n0.846658 0.491777 0.956631 O\n0.919529 0.850791 0.247299 O\n0.889399 0.842517 0.747323 O\n0.897672 0.692384 0.384651 O\n0.916262 0.693342 0.888682 O\n0.958049 0.786823 0.503329 O\n0.964291 0.803450 0.008785 O\n0.978177 0.303219 0.118543 O\n0.964214 0.333802 0.625706 O\n0.967582 0.466869 0.351084 O\n0.987828 0.466491 0.853383 O\n0.988349 0.590576 0.072903 O\n0.998453 0.572859 0.563357 O\n0.044077 0.731740 0.063133 P\n0.041710 0.719446 0.557834 P\n0.120260 0.034068 0.366962 P\n0.115996 0.047497 0.866792 P\n0.231388 0.374886 0.484863 P\n0.224745 0.387768 0.978658 P\n0.278092 0.631628 0.226232 P\n0.277045 0.620338 0.731831 P\n0.375331 0.957380 0.120842 P\n0.382818 0.958406 0.608253 P\n0.465564 0.266794 0.309429 P\n0.457023 0.272221 0.807466 P\n0.546005 0.760876 0.935659 P\n0.538596 0.772310 0.436520 P\n0.623706 0.453270 0.136914 P\n0.629096 0.461093 0.634598 P\n0.736864 0.127791 0.023694 P\n0.731877 0.124496 0.520533 P\n0.777175 0.872439 0.272287 P\n0.755658 0.875490 0.774493 P\n0.862267 0.542950 0.386846 P\n0.875419 0.545566 0.886561 P\n0.958816 0.222511 0.183560 P\n0.951500 0.238935 0.686242 P\n0.077712 0.074273 0.033234 Rb\n0.076122 0.065425 0.533603 Rb\n0.200189 0.699697 0.392137 Rb\n0.208103 0.720076 0.896858 Rb\n0.288153 0.296704 0.145714 Rb\n0.288977 0.286575 0.650853 Rb\n0.428017 0.934566 0.287125 Rb\n0.416544 0.934401 0.782026 Rb\n0.562674 0.424505 0.963115 Rb\n0.561378 0.428800 0.464368 Rb\n0.708325 0.792339 0.103519 Rb\n0.711923 0.796176 0.605835 Rb\n0.800293 0.214867 0.351580 Rb\n0.788417 0.203282 0.854403 Rb\n0.937094 0.562755 0.216860 Rb\n0.938210 0.575936 0.714117 Rb\n0.089918 0.914833 0.208270 Ti\n0.139574 0.357899 0.823003 Ti\n0.359723 0.647431 0.070078 Ti\n0.357750 0.638691 0.573094 Ti\n0.415065 0.086750 0.453521 Ti\n0.584187 0.586835 0.292827 Ti\n0.587598 0.584416 0.792871 Ti\n0.645458 0.138792 0.180831 Ti\n0.641192 0.144125 0.677462 Ti\n0.857409 0.855127 0.428897 Ti\n0.855083 0.862003 0.929651 Ti\n0.913485 0.412855 0.541848 Ti\n0.913437 0.412656 0.042836 Ti\n0.082269 0.914224 0.704837 Yb\n0.150260 0.351132 0.324989 Yb\n0.415497 0.085514 0.957069 Yb\n",
"nsites": 152,
"nelements": 5,
"elements": [
"O",
"P",
"Rb",
"Ti",
"Yb"
],
"chemical_system": "O-P-Rb-Ti-Yb",
"density": 3.7893230208815685,
"density_atomic": 0.07244107402316986,
"volume": 2098.25712897884,
"volume_molar": 8.313157750910557,
"formula_full": "Rb16 Yb3 Ti13 P24 O96",
"formula_reduced": "Rb16Yb3Ti13(PO4)24",
"formula_anonymous": "A3B13C16D24E96",
"energy": -1183.52728945,
"energy_per_atom": -7.7863637463815785,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1117.57528945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.6437555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:17.446000Z",
"spacegroup": 1
}
]
}