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{
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{
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{
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{
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{
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"structure_string": "Ca12 Sn12 S36\n1.0\n3.548249 15.653615 0.000000\n-3.548249 15.653615 0.000000\n0.000000 6.847801 14.669034\nCa Sn S\n12 12 36\ndirect\n0.543674 0.702762 0.188079 Ca\n0.297238 0.456326 0.811921 Ca\n0.677415 0.820919 0.587305 Ca\n0.179081 0.322585 0.412695 Ca\n0.227157 0.284691 0.755789 Ca\n0.715309 0.772843 0.244211 Ca\n0.748580 0.003959 0.642187 Ca\n0.996041 0.251420 0.357813 Ca\n0.507921 0.731798 0.923565 Ca\n0.268202 0.492079 0.076435 Ca\n0.826313 0.173687 0.000000 Ca\n0.268794 0.731206 0.500000 Ca\n0.421897 0.551635 0.223360 Sn\n0.448365 0.578103 0.776640 Sn\n0.948372 0.049462 0.678424 Sn\n0.950538 0.051628 0.321576 Sn\n0.013734 0.213667 0.065886 Sn\n0.786333 0.986266 0.934114 Sn\n0.240470 0.480974 0.509406 Sn\n0.519026 0.759530 0.490594 Sn\n0.000744 0.211157 0.781525 Sn\n0.788843 0.999256 0.218475 Sn\n0.699439 0.843671 0.941390 Sn\n0.156329 0.300561 0.058610 Sn\n0.628181 0.514433 0.094137 S\n0.485567 0.371819 0.905863 S\n0.038711 0.937589 0.183348 S\n0.062411 0.961289 0.816652 S\n0.522757 0.357769 0.136888 S\n0.642231 0.477243 0.863112 S\n0.080117 0.788895 0.683868 S\n0.211105 0.919883 0.316132 S\n0.129425 0.001169 0.547272 S\n0.998831 0.870575 0.452728 S\n0.584245 0.328701 0.672092 S\n0.671299 0.415755 0.327908 S\n0.449588 0.934510 0.017166 S\n0.065490 0.550412 0.982834 S\n0.106330 0.061897 0.946773 S\n0.938103 0.893670 0.053227 S\n0.971018 0.422843 0.954128 S\n0.577157 0.028982 0.045872 S\n0.969626 0.657117 0.655197 S\n0.342883 0.030374 0.344803 S\n0.523911 0.353302 0.562437 S\n0.646698 0.476089 0.437563 S\n0.474770 0.148874 0.591327 S\n0.851126 0.525230 0.408673 S\n0.884248 0.498414 0.733702 S\n0.501586 0.115752 0.266298 S\n0.389766 0.998473 0.535618 S\n0.001527 0.610234 0.464382 S\n0.411657 0.957700 0.758376 S\n0.042300 0.588343 0.241624 S\n0.678345 0.742506 0.796968 S\n0.257494 0.321655 0.203032 S\n0.000149 0.619722 0.787791 S\n0.380278 0.999851 0.212209 S\n0.515612 0.111853 0.814000 S\n0.888147 0.484388 0.186000 S\n",
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{
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"structure_string": "Cu4 Se12 Br4\n1.0\n4.987981 0.000000 0.000000\n0.000000 7.586638 0.000000\n0.000000 0.000000 14.478317\nCu Se Br\n4 12 4\ndirect\n0.791728 0.750000 0.750000 Cu\n0.208272 0.250000 0.750000 Cu\n0.208272 0.250000 0.250000 Cu\n0.791728 0.750000 0.250000 Cu\n0.073667 0.655001 0.126351 Se\n0.926333 0.155001 0.626351 Se\n0.073667 0.844999 0.626351 Se\n0.817304 0.734557 0.500000 Se\n0.182696 0.234557 0.000000 Se\n0.817304 0.765443 0.000000 Se\n0.926333 0.155001 0.373649 Se\n0.182696 0.265443 0.500000 Se\n0.926333 0.344999 0.873649 Se\n0.073667 0.844999 0.373649 Se\n0.073667 0.655001 0.873649 Se\n0.926333 0.344999 0.126351 Se\n0.500000 0.000000 0.191508 Br\n0.500000 0.500000 0.308492 Br\n0.500000 0.000000 0.808492 Br\n0.500000 0.500000 0.691508 Br\n",
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{
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"id": "mp-769144",
"created_at": "2022-09-04T14:43:24.738782Z",
"structure_string": "Sn12 Ge12 O36\n1.0\n7.255511 0.000000 0.000000\n0.000000 11.738446 0.000000\n0.000000 6.484284 11.750569\nSn Ge O\n12 12 36\ndirect\n0.694962 0.791091 0.900343 Sn\n0.038880 0.868704 0.681589 Sn\n0.305038 0.791091 0.400343 Sn\n0.961120 0.868704 0.181589 Sn\n0.388070 0.583267 0.835760 Sn\n0.611930 0.583267 0.335760 Sn\n0.388070 0.416733 0.664240 Sn\n0.611930 0.416733 0.164240 Sn\n0.038880 0.131296 0.818411 Sn\n0.694962 0.208909 0.599657 Sn\n0.961120 0.131296 0.318411 Sn\n0.305038 0.208909 0.099657 Sn\n0.174291 0.747878 0.960141 Ge\n0.594905 0.857746 0.612859 Ge\n0.825709 0.747878 0.460141 Ge\n0.881922 0.544943 0.845851 Ge\n0.405095 0.857746 0.112859 Ge\n0.881922 0.455057 0.654149 Ge\n0.118078 0.544943 0.345851 Ge\n0.594905 0.142254 0.887141 Ge\n0.118078 0.455057 0.154149 Ge\n0.174291 0.252122 0.539859 Ge\n0.405095 0.142254 0.387141 Ge\n0.825709 0.252122 0.039859 Ge\n0.025758 0.856452 0.851184 O\n0.500000 0.000000 0.500000 O\n0.726910 0.889429 0.709585 O\n0.380686 0.719576 0.906848 O\n0.788484 0.810985 0.556249 O\n0.417612 0.747083 0.672721 O\n0.974242 0.856452 0.351184 O\n0.500000 0.000000 0.000000 O\n0.697225 0.614967 0.883600 O\n0.067350 0.653277 0.785199 O\n0.273090 0.889429 0.209585 O\n0.619314 0.719576 0.406848 O\n0.962191 0.603619 0.536319 O\n0.211516 0.810985 0.056249 O\n0.772972 0.500000 0.750000 O\n0.582388 0.747083 0.172721 O\n0.962191 0.396381 0.963681 O\n0.302775 0.614967 0.383600 O\n0.932650 0.653277 0.285199 O\n0.067350 0.346723 0.714801 O\n0.697225 0.385033 0.616400 O\n0.037809 0.603619 0.036319 O\n0.417612 0.252917 0.827279 O\n0.227028 0.500000 0.250000 O\n0.788484 0.189015 0.943751 O\n0.037809 0.396381 0.463681 O\n0.380686 0.280424 0.593152 O\n0.726910 0.110571 0.790415 O\n0.932650 0.346723 0.214801 O\n0.302775 0.385033 0.116400 O\n0.025758 0.143548 0.648816 O\n0.582388 0.252917 0.327279 O\n0.211516 0.189015 0.443751 O\n0.619314 0.280424 0.093152 O\n0.273090 0.110571 0.290415 O\n0.974242 0.143548 0.148816 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Sn",
"Ge",
"O"
],
"chemical_system": "Ge-O-Sn",
"density": 4.765659407441949,
"density_atomic": 0.05995338961344088,
"volume": 1000.7774437251948,
"volume_molar": 10.044704392576836,
"formula_full": "Sn12 Ge12 O36",
"formula_reduced": "SnGeO3",
"formula_anonymous": "ABC3",
"energy": -396.0865482,
"energy_per_atom": -6.601442469999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.3545482,
"band_gap": 2.0369,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.069000Z",
"spacegroup": 13
}
]
}