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{
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{
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"structure_string": "Hf8 Ni21\n1.0\n6.409789 0.000000 0.000000\n2.004477 7.729828 0.000000\n3.177310 1.437010 7.782627\nHf Ni\n8 21\ndirect\n0.753034 0.063019 0.465788 Hf\n0.246966 0.936981 0.534212 Hf\n0.568812 0.536629 0.745309 Hf\n0.431188 0.463371 0.254691 Hf\n0.930221 0.596683 0.185525 Hf\n0.069779 0.403317 0.814475 Hf\n0.752192 0.937769 0.892723 Hf\n0.247808 0.062231 0.107277 Hf\n0.000000 0.500000 0.500000 Ni\n0.514312 0.117478 0.257958 Ni\n0.485688 0.882522 0.742042 Ni\n0.900888 0.217206 0.654676 Ni\n0.099112 0.782794 0.345324 Ni\n0.696184 0.254584 0.958518 Ni\n0.303816 0.745416 0.041482 Ni\n0.863644 0.288914 0.157137 Ni\n0.119058 0.053810 0.849896 Ni\n0.880942 0.946190 0.150104 Ni\n0.483301 0.206152 0.776365 Ni\n0.516699 0.793848 0.223635 Ni\n0.319240 0.242698 0.548715 Ni\n0.680760 0.757302 0.451285 Ni\n0.098643 0.258396 0.347133 Ni\n0.901357 0.741604 0.652867 Ni\n0.286871 0.390642 0.028677 Ni\n0.713129 0.609358 0.971323 Ni\n0.316511 0.599054 0.537054 Ni\n0.683489 0.400946 0.462946 Ni\n0.136356 0.711086 0.842863 Ni\n",
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},
{
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"created_at": "2022-09-04T14:42:24.319803Z",
"structure_string": "Cs2 Y2 Mg12\n1.0\n5.458356 0.000000 0.000000\n0.000000 7.190178 0.000000\n0.000000 0.000000 11.887968\nCs Y Mg\n2 2 12\ndirect\n0.500000 0.500000 0.146920 Cs\n0.500000 0.000000 0.646920 Cs\n0.000000 0.500000 0.347129 Y\n0.000000 0.000000 0.847129 Y\n0.000000 0.217186 0.086453 Mg\n0.000000 0.782814 0.086453 Mg\n0.000000 0.500000 0.842577 Mg\n0.500000 0.234842 0.910780 Mg\n0.500000 0.765158 0.910780 Mg\n0.500000 0.500000 0.668907 Mg\n0.000000 0.717186 0.586453 Mg\n0.000000 0.282814 0.586453 Mg\n0.000000 0.000000 0.342577 Mg\n0.500000 0.734842 0.410780 Mg\n0.500000 0.265158 0.410780 Mg\n0.500000 0.000000 0.168907 Mg\n",
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},
{
"id": "mp-1206651",
"created_at": "2022-09-04T14:42:24.326204Z",
"structure_string": "La2 Co2 Si4\n1.0\n2.119273 -8.270524 0.000000\n2.119273 8.270524 0.000000\n0.000000 0.000000 4.122648\nLa Co Si\n2 2 4\ndirect\n0.607145 0.392855 0.250000 La\n0.392855 0.607145 0.750000 La\n0.817502 0.182498 0.250000 Co\n0.182498 0.817502 0.750000 Co\n0.956206 0.043794 0.250000 Si\n0.043794 0.956206 0.750000 Si\n0.249797 0.750203 0.250000 Si\n0.750203 0.249797 0.750000 Si\n",
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{
"id": "mp-1201498",
"created_at": "2022-09-04T14:42:24.380534Z",
"structure_string": "H64 S4 N24 O40\n1.0\n11.379789 0.000000 0.000000\n0.000000 10.310737 0.000000\n0.000000 2.619379 10.085973\nH S N O\n64 4 24 40\ndirect\n0.584416 0.885474 0.988228 H\n0.084416 0.614526 0.011772 H\n0.415584 0.114526 0.011772 H\n0.915584 0.385474 0.988228 H\n0.576365 0.798023 0.144977 H\n0.076365 0.701977 0.855023 H\n0.423635 0.201977 0.855023 H\n0.923635 0.298023 0.144977 H\n0.599997 0.965105 0.110576 H\n0.099997 0.534895 0.889424 H\n0.400003 0.034895 0.889424 H\n0.900003 0.465105 0.110576 H\n0.709146 0.860930 0.084477 H\n0.209146 0.639070 0.915523 H\n0.290854 0.139070 0.915523 H\n0.790854 0.360930 0.084477 H\n0.695920 0.062673 0.648718 H\n0.195920 0.437327 0.351282 H\n0.304080 0.937327 0.351282 H\n0.804080 0.562673 0.648718 H\n0.560292 0.131668 0.611902 H\n0.060292 0.368332 0.388098 H\n0.439708 0.868332 0.388098 H\n0.939708 0.631668 0.611902 H\n0.570694 0.971874 0.701009 H\n0.070694 0.528126 0.298991 H\n0.429306 0.028126 0.298991 H\n0.929306 0.471874 0.701009 H\n0.612122 0.015925 0.537971 H\n0.112122 0.484075 0.462029 H\n0.387878 0.984075 0.462029 H\n0.887878 0.515925 0.537971 H\n0.679350 0.510894 0.301417 H\n0.179350 0.989106 0.698583 H\n0.320650 0.489106 0.698583 H\n0.820650 0.010894 0.301417 H\n0.536174 0.479758 0.340906 H\n0.036174 0.020242 0.659094 H\n0.463826 0.520242 0.659094 H\n0.963826 0.979758 0.340906 H\n0.633640 0.470702 0.461914 H\n0.133640 0.029298 0.538086 H\n0.366360 0.529298 0.538086 H\n0.866360 0.970702 0.461914 H\n0.632914 0.351597 0.373680 H\n0.132914 0.148403 0.626320 H\n0.367086 0.648403 0.626320 H\n0.867086 0.851597 0.373680 H\n0.830007 0.191386 0.861087 H\n0.330007 0.308614 0.138913 H\n0.169993 0.808614 0.138913 H\n0.669993 0.691386 0.861087 H\n0.862990 0.027216 0.889260 H\n0.362990 0.472784 0.110740 H\n0.137010 0.972784 0.110740 H\n0.637010 0.527216 0.889260 H\n0.965380 0.134524 0.920161 H\n0.465380 0.365476 0.079839 H\n0.034620 0.865476 0.079839 H\n0.534620 0.634524 0.920161 H\n0.841028 0.099743 0.016162 H\n0.341028 0.400257 0.983838 H\n0.158972 0.900257 0.983838 H\n0.658972 0.599743 0.016162 H\n0.628168 0.182433 0.201485 S\n0.128168 0.317567 0.798515 S\n0.371832 0.817567 0.798515 S\n0.871832 0.682433 0.201485 S\n0.618874 0.877874 0.081845 N\n0.118874 0.622126 0.918155 N\n0.381126 0.122126 0.918155 N\n0.881126 0.377874 0.081845 N\n0.609903 0.044875 0.625361 N\n0.109903 0.455125 0.374639 N\n0.390097 0.955125 0.374639 N\n0.890097 0.544875 0.625361 N\n0.621100 0.452503 0.369897 N\n0.121100 0.047497 0.630103 N\n0.378900 0.547497 0.630103 N\n0.878900 0.952503 0.369897 N\n0.875668 0.112982 0.921975 N\n0.375668 0.387018 0.078025 N\n0.124332 0.887018 0.078025 N\n0.624332 0.612982 0.921975 N\n0.869430 0.806088 0.834582 N\n0.369430 0.693912 0.165418 N\n0.130570 0.193912 0.165418 N\n0.630570 0.306088 0.834582 N\n0.622538 0.713005 0.512516 N\n0.122538 0.786995 0.487484 N\n0.377462 0.286995 0.487484 N\n0.877462 0.213005 0.512516 N\n0.627439 0.327142 0.126676 O\n0.127439 0.172858 0.873324 O\n0.372561 0.672858 0.873324 O\n0.872561 0.827142 0.126676 O\n0.737190 0.116413 0.167789 O\n0.237190 0.383587 0.832211 O\n0.262810 0.883587 0.832211 O\n0.762810 0.616413 0.167789 O\n0.522834 0.113634 0.159769 O\n0.022834 0.386366 0.840231 O\n0.477166 0.886366 0.840231 O\n0.977166 0.613634 0.159769 O\n0.622616 0.171220 0.346056 O\n0.122616 0.328780 0.653944 O\n0.377384 0.828780 0.653944 O\n0.877384 0.671220 0.346056 O\n0.773140 0.868427 0.836071 O\n0.273140 0.631573 0.163929 O\n0.226860 0.131573 0.163929 O\n0.726860 0.368427 0.836071 O\n0.966382 0.867905 0.834545 O\n0.466382 0.632095 0.165455 O\n0.033618 0.132095 0.165455 O\n0.533618 0.367905 0.834545 O\n0.868975 0.683739 0.834644 O\n0.368975 0.816261 0.165356 O\n0.131025 0.316261 0.165356 O\n0.631025 0.183739 0.834644 O\n0.640647 0.596787 0.591412 O\n0.140647 0.903213 0.408588 O\n0.359353 0.403213 0.408588 O\n0.859353 0.096787 0.591412 O\n0.678376 0.812983 0.527922 O\n0.178376 0.687017 0.472078 O\n0.321624 0.187017 0.472078 O\n0.821624 0.312983 0.527922 O\n0.547659 0.723101 0.420075 O\n0.047659 0.776899 0.579925 O\n0.452341 0.276899 0.579925 O\n0.952341 0.223101 0.420075 O\n",
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{
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"id": "mp-558752",
"created_at": "2022-09-04T14:42:26.975006Z",
"structure_string": "Rb8 Ca8 S12 O48\n1.0\n10.751636 0.000000 0.000000\n0.000000 10.751636 0.000000\n0.000000 0.000000 10.751636\nRb Ca S O\n8 8 12 48\ndirect\n0.550244 0.449756 0.949756 Rb\n0.684063 0.184063 0.315937 Rb\n0.449756 0.949756 0.550244 Rb\n0.815937 0.815937 0.815937 Rb\n0.050244 0.050244 0.050244 Rb\n0.949756 0.550244 0.449756 Rb\n0.315937 0.684063 0.184063 Rb\n0.184063 0.315937 0.684063 Rb\n0.168577 0.668577 0.831423 Ca\n0.831423 0.168577 0.668577 Ca\n0.407809 0.092191 0.907809 Ca\n0.668577 0.831423 0.168577 Ca\n0.092191 0.907809 0.407809 Ca\n0.592191 0.592191 0.592191 Ca\n0.907809 0.407809 0.092191 Ca\n0.331423 0.331423 0.331423 Ca\n0.624980 0.510902 0.275956 S\n0.275956 0.624980 0.510902 S\n0.510902 0.275956 0.624980 S\n0.224044 0.375020 0.010902 S\n0.375020 0.010902 0.224044 S\n0.875020 0.489098 0.775956 S\n0.724044 0.124980 0.989098 S\n0.010902 0.224044 0.375020 S\n0.775956 0.875020 0.489098 S\n0.124980 0.989098 0.724044 S\n0.489098 0.775956 0.875020 S\n0.989098 0.724044 0.124980 S\n0.406299 0.141167 0.258085 O\n0.039379 0.809995 0.221165 O\n0.906254 0.827602 0.494848 O\n0.906299 0.358833 0.741915 O\n0.309995 0.278835 0.960621 O\n0.172398 0.994848 0.593746 O\n0.190005 0.721165 0.460621 O\n0.011360 0.067363 0.736873 O\n0.736873 0.011360 0.067363 O\n0.858833 0.758085 0.093701 O\n0.758085 0.093701 0.858833 O\n0.827602 0.494848 0.906254 O\n0.241915 0.593701 0.641167 O\n0.494848 0.906254 0.827602 O\n0.741915 0.906299 0.358833 O\n0.141167 0.258085 0.406299 O\n0.690005 0.778835 0.539379 O\n0.567363 0.763127 0.988640 O\n0.593746 0.172398 0.994848 O\n0.093746 0.327602 0.005152 O\n0.505152 0.406254 0.672398 O\n0.327602 0.005152 0.093746 O\n0.672398 0.505152 0.406254 O\n0.809995 0.221165 0.039379 O\n0.460621 0.190005 0.721165 O\n0.005152 0.093746 0.327602 O\n0.778835 0.539379 0.690005 O\n0.539379 0.690005 0.778835 O\n0.641167 0.241915 0.593701 O\n0.432637 0.263127 0.511360 O\n0.960621 0.309995 0.278835 O\n0.721165 0.460621 0.190005 O\n0.994848 0.593746 0.172398 O\n0.406254 0.672398 0.505152 O\n0.932637 0.236873 0.488640 O\n0.221165 0.039379 0.809995 O\n0.593701 0.641167 0.241915 O\n0.067363 0.736873 0.011360 O\n0.278835 0.960621 0.309995 O\n0.258085 0.406299 0.141167 O\n0.763127 0.988640 0.567363 O\n0.988640 0.567363 0.763127 O\n0.236873 0.488640 0.932637 O\n0.093701 0.858833 0.758085 O\n0.263127 0.511360 0.432637 O\n0.358833 0.741915 0.906299 O\n0.511360 0.432637 0.263127 O\n0.488640 0.932637 0.236873 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Rb",
"Ca",
"S",
"O"
],
"chemical_system": "Ca-O-Rb-S",
"density": 2.8820350710904394,
"density_atomic": 0.06114908092314688,
"volume": 1242.8641420713745,
"volume_molar": 9.84829316988218,
"formula_full": "Rb8 Ca8 S12 O48",
"formula_reduced": "Rb2Ca2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -503.61073899,
"energy_per_atom": -6.626457091973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -470.63473899,
"band_gap": 5.8938,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045846,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.017000Z",
"spacegroup": 198
}
]
}