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{
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{
"id": "mp-1204288",
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"structure_string": "Al8 H96 C24 N24\n1.0\n6.357532 7.251089 0.000000\n-6.357532 7.251089 0.000000\n0.000000 2.393247 17.085458\nAl H C N\n8 96 24 24\ndirect\n0.695878 0.304122 0.750000 Al\n0.304122 0.695878 0.250000 Al\n0.463722 0.536278 0.750000 Al\n0.536278 0.463722 0.250000 Al\n0.778391 0.110695 0.627046 Al\n0.889305 0.221609 0.872954 Al\n0.221609 0.889305 0.372954 Al\n0.110695 0.778391 0.127045 Al\n0.319486 0.462418 0.645156 H\n0.537582 0.680514 0.854844 H\n0.680514 0.537582 0.354844 H\n0.462418 0.319486 0.145156 H\n0.253561 0.633208 0.670799 H\n0.366792 0.746439 0.829201 H\n0.746439 0.366792 0.329201 H\n0.633208 0.253561 0.170799 H\n0.208837 0.485750 0.732675 H\n0.514250 0.791163 0.767325 H\n0.791163 0.514250 0.267325 H\n0.485750 0.208837 0.232675 H\n0.936490 0.898337 0.694383 H\n0.101663 0.063510 0.805617 H\n0.063510 0.101663 0.305617 H\n0.898337 0.936490 0.194383 H\n0.841236 0.844750 0.623487 H\n0.155250 0.158764 0.876513 H\n0.158764 0.155250 0.376513 H\n0.844750 0.841236 0.123487 H\n0.756126 0.875059 0.717400 H\n0.124941 0.243874 0.782600 H\n0.243874 0.124941 0.282600 H\n0.875059 0.756126 0.217400 H\n0.779343 0.247495 0.486397 H\n0.752505 0.220657 0.013603 H\n0.220657 0.752505 0.513603 H\n0.247495 0.779343 0.986397 H\n0.701277 0.090563 0.490531 H\n0.909437 0.298723 0.009469 H\n0.298723 0.909437 0.509469 H\n0.090563 0.701277 0.990531 H\n0.885573 0.083186 0.485089 H\n0.916814 0.114427 0.014911 H\n0.114427 0.916814 0.514911 H\n0.083186 0.885573 0.985089 H\n0.436327 0.292796 0.811685 H\n0.707204 0.563673 0.688315 H\n0.563673 0.707204 0.188315 H\n0.292796 0.436327 0.311685 H\n0.557153 0.274507 0.920659 H\n0.725493 0.442847 0.579341 H\n0.442847 0.725493 0.079341 H\n0.274507 0.557153 0.420659 H\n0.558385 0.269663 0.636900 H\n0.730337 0.441615 0.863100 H\n0.441615 0.730337 0.363100 H\n0.269663 0.558385 0.136900 H\n0.413075 0.158918 0.735601 H\n0.841082 0.586925 0.764399 H\n0.586925 0.841082 0.264399 H\n0.158918 0.413075 0.235601 H\n0.807794 0.048767 0.792769 H\n0.951233 0.192206 0.707231 H\n0.192206 0.951233 0.207231 H\n0.048767 0.807794 0.292769 H\n0.573279 0.048567 0.838588 H\n0.951433 0.426721 0.661412 H\n0.426721 0.951433 0.161412 H\n0.048567 0.573279 0.338588 H\n0.338146 0.519806 0.916853 H\n0.480194 0.661854 0.583147 H\n0.661854 0.480194 0.083147 H\n0.519806 0.338146 0.416853 H\n0.391208 0.413167 0.001284 H\n0.586833 0.608792 0.498716 H\n0.608792 0.586833 0.998716 H\n0.413167 0.391208 0.501284 H\n0.302908 0.340664 0.930872 H\n0.659336 0.697092 0.569128 H\n0.697092 0.659336 0.069128 H\n0.340664 0.302908 0.430872 H\n0.415230 0.104965 0.598581 H\n0.895035 0.584770 0.901419 H\n0.584770 0.895035 0.401419 H\n0.104965 0.415230 0.098581 H\n0.360920 0.974534 0.673350 H\n0.025466 0.639080 0.826650 H\n0.639080 0.025466 0.326650 H\n0.974534 0.360920 0.173350 H\n0.533861 0.952600 0.625938 H\n0.047400 0.466139 0.874062 H\n0.466139 0.047400 0.374062 H\n0.952600 0.533861 0.125938 H\n0.751549 0.862568 0.885544 H\n0.137432 0.248451 0.614456 H\n0.248451 0.137432 0.114456 H\n0.862568 0.751549 0.385544 H\n0.600319 0.898682 0.953315 H\n0.101318 0.399681 0.546685 H\n0.399681 0.101318 0.046685 H\n0.898682 0.600319 0.453315 H\n0.759302 0.966236 0.965204 H\n0.033764 0.240698 0.534796 H\n0.240698 0.033764 0.034796 H\n0.966236 0.759302 0.465204 H\n0.380076 0.412931 0.938474 C\n0.587069 0.619924 0.561526 C\n0.619924 0.587069 0.061526 C\n0.412931 0.380076 0.438474 C\n0.449506 0.030668 0.648375 C\n0.969332 0.550494 0.851625 C\n0.550494 0.969332 0.351625 C\n0.030668 0.449506 0.148375 C\n0.691944 0.942724 0.921830 C\n0.057276 0.308056 0.578170 C\n0.308056 0.057276 0.078170 C\n0.942724 0.691944 0.421830 C\n0.295857 0.527487 0.694757 C\n0.472513 0.704143 0.805243 C\n0.704143 0.472513 0.305243 C\n0.527487 0.295857 0.194757 C\n0.832830 0.914167 0.671117 C\n0.085833 0.167170 0.828883 C\n0.167170 0.085833 0.328883 C\n0.914167 0.832830 0.171117 C\n0.787072 0.137481 0.511574 C\n0.862519 0.212928 0.988426 C\n0.212928 0.862519 0.488426 C\n0.137481 0.787072 0.011574 C\n0.509149 0.360694 0.815638 N\n0.639306 0.490851 0.684362 N\n0.490851 0.639306 0.184362 N\n0.360694 0.509149 0.315638 N\n0.518403 0.373161 0.898113 N\n0.626839 0.481597 0.601887 N\n0.481597 0.626839 0.101887 N\n0.373161 0.518403 0.398113 N\n0.600902 0.194653 0.678329 N\n0.805347 0.399098 0.821671 N\n0.399098 0.805347 0.321671 N\n0.194653 0.600902 0.178329 N\n0.498892 0.100559 0.709965 N\n0.899441 0.501108 0.790035 N\n0.501108 0.899441 0.290035 N\n0.100559 0.498892 0.209965 N\n0.756304 0.128112 0.824604 N\n0.871888 0.243696 0.675396 N\n0.243696 0.871888 0.175396 N\n0.128112 0.756304 0.324604 N\n0.642399 0.071945 0.875272 N\n0.928055 0.357601 0.624728 N\n0.357601 0.928055 0.124728 N\n0.071945 0.642399 0.375272 N\n",
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{
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{
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{
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{
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"structure_string": "Li16 Fe8 S16\n1.0\n6.135989 0.000000 0.000000\n0.000000 8.868692 0.000000\n0.000000 8.235468 13.320368\nLi Fe S\n16 8 16\ndirect\n0.982832 0.648017 0.753330 Li\n0.441954 0.616361 0.837966 Li\n0.876190 0.853559 0.452096 Li\n0.969159 0.081300 0.187735 Li\n0.469159 0.918700 0.312265 Li\n0.376190 0.146441 0.047904 Li\n0.941954 0.383639 0.662034 Li\n0.482832 0.351983 0.746670 Li\n0.517168 0.648017 0.253330 Li\n0.058046 0.616361 0.337966 Li\n0.623810 0.853559 0.952096 Li\n0.530841 0.081300 0.687735 Li\n0.030841 0.918700 0.812265 Li\n0.123810 0.146441 0.547904 Li\n0.558046 0.383639 0.162034 Li\n0.017168 0.351983 0.246670 Li\n0.491494 0.871637 0.589895 Fe\n0.985383 0.371898 0.974873 Fe\n0.485383 0.628102 0.525127 Fe\n0.991494 0.128363 0.910105 Fe\n0.008506 0.871637 0.089895 Fe\n0.514617 0.371898 0.474873 Fe\n0.014617 0.628102 0.025127 Fe\n0.508506 0.128363 0.410105 Fe\n0.205336 0.359382 0.100195 S\n0.740353 0.127383 0.296023 S\n0.270151 0.882399 0.460134 S\n0.717387 0.626878 0.643681 S\n0.217387 0.373122 0.856319 S\n0.770151 0.117601 0.039866 S\n0.294664 0.359382 0.600195 S\n0.240353 0.872617 0.203977 S\n0.759647 0.127383 0.796023 S\n0.705336 0.640618 0.399805 S\n0.229849 0.882399 0.960134 S\n0.782613 0.626878 0.143681 S\n0.282613 0.373122 0.356319 S\n0.729849 0.117601 0.539866 S\n0.259647 0.872617 0.703977 S\n0.794664 0.640618 0.899805 S\n",
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{
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"structure_string": "Ca2 Al1 Tl1\n1.0\n-6.144115 6.691737 9.544502\n6.144115 -6.691737 9.544502\n6.144115 6.691737 -9.544502\nCa Al Tl\n2 1 1\ndirect\n0.000000 0.242329 0.242329 Ca\n0.000000 0.757671 0.757671 Ca\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Tl\n",
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"total_magnetization": 20.0032907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.949000Z",
"spacegroup": 198
}
]
}