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{
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{
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"structure_string": "Fe18 O18 F18\n1.0\n3.088596 0.000000 0.000000\n0.000000 14.133181 0.000000\n0.000000 0.024703 14.135520\nFe O F\n18 18 18\ndirect\n0.000000 0.013995 0.993550 Fe\n0.000000 0.987838 0.670618 Fe\n0.000000 0.985867 0.340957 Fe\n0.500000 0.832364 0.821345 Fe\n0.500000 0.840194 0.511489 Fe\n0.500000 0.845088 0.172228 Fe\n0.000000 0.653855 0.999647 Fe\n0.000000 0.675511 0.667655 Fe\n0.000000 0.660576 0.331780 Fe\n0.500000 0.485225 0.499769 Fe\n0.500000 0.516763 0.828401 Fe\n0.500000 0.512810 0.169187 Fe\n0.000000 0.321185 0.001144 Fe\n0.000000 0.333936 0.655520 Fe\n0.000000 0.329440 0.345156 Fe\n0.500000 0.169853 0.842918 Fe\n0.500000 0.176858 0.503293 Fe\n0.500000 0.162673 0.154580 Fe\n0.500000 0.939758 0.736826 O\n0.500000 0.929836 0.399711 O\n0.000000 0.900826 0.565790 O\n0.000000 0.900830 0.229482 O\n0.000000 0.769285 0.771459 O\n0.500000 0.731163 0.597740 O\n0.500000 0.602194 0.723717 O\n0.500000 0.604739 0.067321 O\n0.000000 0.566258 0.896166 O\n0.000000 0.564036 0.236783 O\n0.000000 0.437734 0.429647 O\n0.500000 0.400061 0.605786 O\n0.500000 0.264052 0.395778 O\n0.500000 0.269817 0.067610 O\n0.000000 0.234131 0.895155 O\n0.000000 0.228177 0.568066 O\n0.000000 0.095842 0.103867 O\n0.500000 0.062763 0.929037 O\n0.500000 0.930510 0.059639 F\n0.000000 0.897112 0.904332 F\n0.000000 0.764462 0.427831 F\n0.000000 0.771834 0.103245 F\n0.500000 0.736831 0.940242 F\n0.500000 0.732395 0.265559 F\n0.500000 0.604350 0.405202 F\n0.000000 0.564030 0.558540 F\n0.000000 0.428497 0.772279 F\n0.000000 0.436914 0.101487 F\n0.500000 0.399814 0.936904 F\n0.500000 0.394417 0.261480 F\n0.500000 0.266880 0.731806 F\n0.000000 0.230382 0.231693 F\n0.000000 0.105927 0.761684 F\n0.000000 0.098060 0.436208 F\n0.500000 0.064672 0.600504 F\n0.500000 0.067382 0.272184 F\n",
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{
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"structure_string": "Cd2 H12 S8 O32\n1.0\n15.762269 0.000000 0.000000\n0.000000 5.506689 0.000000\n0.000000 2.527729 9.375245\nCd H S O\n2 12 8 32\ndirect\n0.500000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.799034 0.530695 0.677078 H\n0.299034 0.469305 0.822922 H\n0.200966 0.469305 0.322922 H\n0.700966 0.530695 0.177078 H\n0.268603 0.187669 0.724719 H\n0.768603 0.812331 0.775281 H\n0.731397 0.812331 0.275281 H\n0.231397 0.187669 0.224719 H\n0.269392 0.810397 0.458844 H\n0.769392 0.189603 0.041156 H\n0.730608 0.189603 0.541156 H\n0.230608 0.810397 0.958844 H\n0.567319 0.590228 0.279574 S\n0.067319 0.409772 0.220426 S\n0.432681 0.409772 0.720426 S\n0.932681 0.590228 0.779574 S\n0.329770 0.861081 0.260783 S\n0.829770 0.138919 0.239217 S\n0.670230 0.138919 0.739217 S\n0.170230 0.861081 0.760783 S\n0.819488 0.628993 0.741911 O\n0.319488 0.371007 0.758089 O\n0.180512 0.371007 0.258089 O\n0.680512 0.628993 0.241911 O\n0.718438 0.860428 0.544664 O\n0.218438 0.139572 0.955336 O\n0.281562 0.139572 0.455336 O\n0.781562 0.860428 0.044664 O\n0.436841 0.689980 0.670015 O\n0.936841 0.310020 0.829985 O\n0.563159 0.310020 0.329985 O\n0.063159 0.689980 0.170015 O\n0.434265 0.292043 0.599356 O\n0.934265 0.707957 0.900644 O\n0.565735 0.707957 0.400644 O\n0.065735 0.292043 0.099356 O\n0.603001 0.000090 0.690252 O\n0.103001 0.999910 0.809748 O\n0.396999 0.999910 0.309748 O\n0.896999 0.000090 0.190252 O\n0.148094 0.700102 0.672619 O\n0.648094 0.299898 0.827381 O\n0.851906 0.299898 0.327381 O\n0.351906 0.700102 0.172619 O\n0.238155 0.047352 0.681374 O\n0.738155 0.952648 0.818626 O\n0.761845 0.952648 0.318626 O\n0.261845 0.047352 0.181374 O\n0.718404 0.306759 0.603249 O\n0.218404 0.693241 0.896751 O\n0.281596 0.693241 0.396751 O\n0.781596 0.306759 0.103249 O\n",
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{
"id": "mp-1210321",
"created_at": "2022-09-04T14:42:12.046071Z",
"structure_string": "Na12 Mn2 S8 O32\n1.0\n0.047049 0.000000 -8.421074\n0.000000 -9.400189 0.000000\n-9.189463 0.000000 3.972140\nNa Mn S O\n12 2 8 32\ndirect\n0.911110 0.848777 0.553018 Na\n0.088890 0.151223 0.446982 Na\n0.588890 0.348777 0.446982 Na\n0.411110 0.651223 0.553018 Na\n0.532236 0.984732 0.688582 Na\n0.467764 0.015268 0.311418 Na\n0.967764 0.484732 0.311418 Na\n0.032236 0.515268 0.688582 Na\n0.816507 0.362682 0.889298 Na\n0.183493 0.637318 0.110702 Na\n0.683493 0.862682 0.110702 Na\n0.316507 0.137318 0.889298 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.775075 0.693680 0.859086 S\n0.224925 0.306320 0.140914 S\n0.724925 0.193680 0.140914 S\n0.275075 0.806320 0.859086 S\n0.655170 0.648353 0.339702 S\n0.344830 0.351647 0.660298 S\n0.844830 0.148353 0.660298 S\n0.155170 0.851647 0.339702 S\n0.841815 0.811885 0.969285 O\n0.158185 0.188115 0.030715 O\n0.658185 0.311885 0.030715 O\n0.341815 0.688115 0.969285 O\n0.923088 0.604038 0.863321 O\n0.076912 0.395962 0.136679 O\n0.576912 0.104038 0.136679 O\n0.423088 0.895962 0.863321 O\n0.001834 0.915209 0.354649 O\n0.998166 0.084791 0.645351 O\n0.498166 0.415209 0.645351 O\n0.501834 0.584791 0.354649 O\n0.679895 0.755214 0.711727 O\n0.320105 0.244786 0.288273 O\n0.820105 0.255214 0.288273 O\n0.179895 0.744786 0.711727 O\n0.658941 0.604467 0.903657 O\n0.341058 0.395533 0.096343 O\n0.841059 0.104467 0.096343 O\n0.158942 0.895533 0.903657 O\n0.817992 0.604239 0.463959 O\n0.182008 0.395761 0.536041 O\n0.682008 0.104239 0.536041 O\n0.317992 0.895761 0.463959 O\n0.329150 0.403584 0.797117 O\n0.670850 0.596416 0.202883 O\n0.170850 0.903584 0.202883 O\n0.829150 0.096416 0.797117 O\n0.858742 0.306475 0.668272 O\n0.141258 0.693525 0.331728 O\n0.641258 0.806475 0.331728 O\n0.358742 0.193525 0.668272 O\n",
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{
"id": "mp-1215063",
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{
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"structure_string": "Si38 Te16\n1.0\n7.487023 -7.440706 0.000000\n7.487023 7.440706 0.000000\n0.092347 0.000000 10.555145\nSi Te\n38 16\ndirect\n0.530158 0.618292 0.168527 Si\n0.618292 0.168527 0.530158 Si\n0.168527 0.530158 0.618292 Si\n0.668527 0.118292 0.030158 Si\n0.856626 0.856626 0.856626 Si\n0.356626 0.356626 0.356626 Si\n0.118292 0.030158 0.668527 Si\n0.030158 0.668527 0.118292 Si\n0.426429 0.417971 0.149870 Si\n0.417971 0.149870 0.426429 Si\n0.149870 0.426429 0.417971 Si\n0.649870 0.917971 0.926429 Si\n0.917971 0.926429 0.649870 Si\n0.926429 0.649870 0.917971 Si\n0.503599 0.388733 0.817906 Si\n0.388733 0.817906 0.503599 Si\n0.817906 0.503599 0.388733 Si\n0.317906 0.888733 0.003599 Si\n0.992057 0.503025 0.758022 Si\n0.758022 0.992057 0.503025 Si\n0.503025 0.758022 0.992057 Si\n0.003025 0.492057 0.258022 Si\n0.258022 0.003025 0.492057 Si\n0.492057 0.258022 0.003025 Si\n0.165259 0.174326 0.830702 Si\n0.830702 0.165259 0.174325 Si\n0.174326 0.830702 0.165259 Si\n0.674326 0.665259 0.330702 Si\n0.330702 0.674326 0.665259 Si\n0.665259 0.330702 0.674325 Si\n0.980223 0.319217 0.113895 Si\n0.113895 0.980223 0.319217 Si\n0.319217 0.113895 0.980223 Si\n0.819217 0.480223 0.613895 Si\n0.613895 0.819217 0.480223 Si\n0.480223 0.613895 0.819217 Si\n0.003599 0.317906 0.888733 Si\n0.888733 0.003599 0.317906 Si\n0.309176 0.316557 0.682554 Te\n0.316557 0.682554 0.309176 Te\n0.682554 0.309176 0.316557 Te\n0.182554 0.816557 0.809176 Te\n0.816557 0.809176 0.182554 Te\n0.809176 0.182554 0.816557 Te\n0.005204 0.246594 0.509320 Te\n0.246594 0.509320 0.005204 Te\n0.509320 0.005204 0.246594 Te\n0.009320 0.746594 0.505204 Te\n0.746594 0.505204 0.009320 Te\n0.505204 0.009320 0.746594 Te\n0.687842 0.687842 0.687842 Te\n0.187842 0.187842 0.187842 Te\n0.500046 0.500046 0.500046 Te\n0.000046 0.000046 0.000046 Te\n",
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"chemical_system": "Br-Ge-Sb",
"density": 5.477770858771182,
"density_atomic": 0.04072923801986741,
"volume": 1325.8288793337902,
"volume_molar": 14.78579284263174,
"formula_full": "Ge38 Sb8 Br8",
"formula_reduced": "Ge19(SbBr)4",
"formula_anonymous": "A4B4C19",
"energy": -228.24787249,
"energy_per_atom": -4.2268124535185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.97587249000003,
"band_gap": 1.2834000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.33e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:26.441000Z",
"spacegroup": 218
}
]
}