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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": "Y8 P8 S8\n1.0\n5.324089 0.000000 0.000000\n0.000000 5.393851 0.000000\n0.000000 0.000000 16.790953\nY P S\n8 8 8\ndirect\n0.250000 0.483913 0.362457 Y\n0.250000 0.983913 0.137543 Y\n0.750000 0.516087 0.637543 Y\n0.750000 0.016087 0.862457 Y\n0.250000 0.014628 0.646157 Y\n0.250000 0.514628 0.853843 Y\n0.750000 0.985372 0.353843 Y\n0.750000 0.485372 0.146157 Y\n0.036131 0.295429 0.997272 P\n0.463869 0.795429 0.502728 P\n0.536131 0.704571 0.002728 P\n0.963869 0.204571 0.497272 P\n0.963869 0.704571 0.002728 P\n0.536131 0.204571 0.497272 P\n0.463869 0.295429 0.997272 P\n0.036131 0.795429 0.502728 P\n0.250000 0.484683 0.189123 S\n0.250000 0.984683 0.310877 S\n0.750000 0.515317 0.810877 S\n0.750000 0.015317 0.689123 S\n0.250000 0.011647 0.815986 S\n0.250000 0.511647 0.684014 S\n0.750000 0.988353 0.184014 S\n0.750000 0.488353 0.315986 S\n",
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{
"id": "mp-559083",
"created_at": "2022-09-04T14:45:41.287884Z",
"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.814110 0.000000 0.000000\n0.000000 9.223470 0.000000\n0.000000 5.240482 8.488008\nCa Mg Si O\n8 4 8 28\ndirect\n0.556165 0.080847 0.198834 Ca\n0.718005 0.569205 0.973831 Ca\n0.781995 0.569205 0.473831 Ca\n0.056165 0.919153 0.301166 Ca\n0.443835 0.919153 0.801166 Ca\n0.943835 0.080847 0.698834 Ca\n0.218005 0.430795 0.526169 Ca\n0.281995 0.430795 0.026169 Ca\n0.896563 0.283939 0.887335 Mg\n0.603437 0.283939 0.387335 Mg\n0.103437 0.716061 0.112665 Mg\n0.396563 0.716061 0.612665 Mg\n0.271270 0.113281 0.416996 Si\n0.960047 0.339724 0.288486 Si\n0.728730 0.886719 0.583004 Si\n0.460047 0.660276 0.211514 Si\n0.771270 0.886719 0.083004 Si\n0.039953 0.660276 0.711514 Si\n0.228730 0.113281 0.916996 Si\n0.539953 0.339724 0.788486 Si\n0.727467 0.322441 0.725465 O\n0.562442 0.504001 0.359661 O\n0.071488 0.159948 0.340624 O\n0.428512 0.159948 0.840624 O\n0.571488 0.840052 0.159376 O\n0.048469 0.642548 0.555655 O\n0.062442 0.495999 0.140339 O\n0.093970 0.248075 0.781656 O\n0.451531 0.642548 0.055655 O\n0.312509 0.930834 0.432546 O\n0.593970 0.751925 0.718344 O\n0.548469 0.357452 0.944345 O\n0.906030 0.751925 0.218344 O\n0.772533 0.322441 0.225465 O\n0.937558 0.504001 0.859661 O\n0.277973 0.126150 0.573231 O\n0.951531 0.357452 0.444345 O\n0.777973 0.873850 0.926769 O\n0.272533 0.677559 0.274535 O\n0.928512 0.840052 0.659376 O\n0.222027 0.126150 0.073231 O\n0.687491 0.069166 0.567454 O\n0.227467 0.677559 0.774535 O\n0.437558 0.495999 0.640339 O\n0.812509 0.069166 0.067454 O\n0.187491 0.930834 0.932546 O\n0.722027 0.873850 0.426769 O\n0.406030 0.248075 0.281656 O\n",
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{
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"structure_string": "Dy2 S2 F1\n1.0\n3.210614 0.000000 0.000000\n0.000000 3.210614 0.000000\n0.000000 0.000000 13.331540\nDy S F\n2 2 1\ndirect\n0.500000 0.500000 0.167575 Dy\n0.500000 0.500000 0.832425 Dy\n0.500000 0.500000 0.642955 S\n0.500000 0.500000 0.357045 S\n0.500000 0.500000 0.000000 F\n",
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{
"id": "mp-1018710",
"created_at": "2022-09-04T14:45:41.448110Z",
"structure_string": "Hf2 Ta1 N3\n1.0\n2.674567 -4.632487 0.000000\n2.674567 4.632487 0.000000\n0.000000 0.000000 3.033043\nHf Ta N\n2 1 3\ndirect\n0.666667 0.333333 0.500000 Hf\n0.333333 0.666667 0.500000 Hf\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n",
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{
"id": "mp-1194813",
"created_at": "2022-09-04T14:45:41.288051Z",
"structure_string": "Rh8 Se36 Br24\n1.0\n-6.386602 6.386602 12.843429\n6.386602 -6.386602 12.843429\n6.386602 6.386602 -12.843429\nRh Se Br\n8 36 24\ndirect\n0.120625 0.589625 0.744226 Rh\n0.845399 0.376399 0.255774 Rh\n0.126399 0.370625 0.031000 Rh\n0.339625 0.095399 0.969000 Rh\n0.629375 0.660375 0.755774 Rh\n0.904601 0.873601 0.244226 Rh\n0.623601 0.879375 0.469000 Rh\n0.410375 0.154601 0.531000 Rh\n0.046347 0.404971 0.362134 Se\n0.042837 0.684213 0.637866 Se\n0.434213 0.296347 0.141376 Se\n0.154971 0.292837 0.858624 Se\n0.703653 0.845029 0.137866 Se\n0.707163 0.565787 0.862134 Se\n0.315787 0.953653 0.358624 Se\n0.595029 0.957163 0.641376 Se\n0.937469 0.496690 0.624598 Se\n0.872093 0.312871 0.375402 Se\n0.062871 0.187469 0.940779 Se\n0.246690 0.122093 0.059221 Se\n0.812531 0.753310 0.875402 Se\n0.877907 0.937129 0.124598 Se\n0.687129 0.062531 0.559221 Se\n0.503310 0.127907 0.440779 Se\n0.582252 0.827259 0.909170 Se\n0.918090 0.673082 0.090830 Se\n0.423082 0.832252 0.254993 Se\n0.577259 0.168090 0.745007 Se\n0.167748 0.422741 0.590830 Se\n0.831910 0.576918 0.409170 Se\n0.326918 0.417748 0.245007 Se\n0.172741 0.081910 0.754993 Se\n0.691155 0.995723 0.025887 Se\n0.969836 0.665267 0.974113 Se\n0.415267 0.941155 0.195431 Se\n0.745723 0.219836 0.804569 Se\n0.058845 0.254277 0.474113 Se\n0.780164 0.584733 0.525887 Se\n0.334733 0.308845 0.304569 Se\n0.004277 0.030164 0.695431 Se\n0.106108 0.606108 0.500000 Se\n0.356108 0.356108 0.000000 Se\n0.643892 0.643892 0.000000 Se\n0.393892 0.893892 0.500000 Se\n0.268035 0.879740 0.806027 Br\n0.073713 0.462008 0.193973 Br\n0.212008 0.518035 0.888295 Br\n0.629740 0.323713 0.111705 Br\n0.481965 0.370260 0.693973 Br\n0.676287 0.787992 0.306027 Br\n0.537992 0.731965 0.611705 Br\n0.120260 0.926287 0.388295 Br\n0.438646 0.042565 0.864979 Br\n0.177586 0.573667 0.135021 Br\n0.323667 0.688646 0.896081 Br\n0.792565 0.427586 0.103919 Br\n0.311354 0.207435 0.635021 Br\n0.572414 0.676333 0.364979 Br\n0.426333 0.561354 0.603919 Br\n0.957435 0.822414 0.396081 Br\n0.659798 0.481124 0.573603 Br\n0.907521 0.086195 0.426397 Br\n0.836195 0.909798 0.678674 Br\n0.231124 0.157521 0.321326 Br\n0.090202 0.768876 0.926397 Br\n0.842479 0.163805 0.073603 Br\n0.913805 0.340202 0.821326 Br\n0.518876 0.092479 0.178674 Br\n",
"nsites": 68,
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"formula_full": "Rh8 Se36 Br24",
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{
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"structure_string": "Hg3 Pd1\n1.0\n4.364950 0.000000 0.000000\n0.000000 4.364950 0.000000\n0.000000 0.000000 4.364950\nHg Pd\n3 1\ndirect\n0.500000 0.000000 0.500000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.000000 0.000000 Pd\n",
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{
"id": "mp-1017463",
"created_at": "2022-09-04T14:45:41.358456Z",
"structure_string": "La2 Hf2 Mg12\n1.0\n5.238810 0.000000 0.000000\n0.000000 6.617540 0.000000\n0.000000 0.000000 11.468514\nLa Hf Mg\n2 2 12\ndirect\n0.500000 0.500000 0.664729 La\n0.500000 0.000000 0.164729 La\n0.500000 0.000000 0.662018 Hf\n0.500000 0.500000 0.162018 Hf\n0.500000 0.748927 0.916958 Mg\n0.500000 0.251073 0.916958 Mg\n0.000000 0.237344 0.584037 Mg\n0.000000 0.762656 0.584037 Mg\n0.000000 0.500000 0.840649 Mg\n0.000000 0.000000 0.830612 Mg\n0.500000 0.248927 0.416958 Mg\n0.500000 0.751073 0.416958 Mg\n0.000000 0.737344 0.084037 Mg\n0.000000 0.262656 0.084037 Mg\n0.000000 0.000000 0.340649 Mg\n0.000000 0.500000 0.330612 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Hf",
"Mg"
],
"chemical_system": "Hf-La-Mg",
"density": 3.8693244866400205,
"density_atomic": 0.040242375640896395,
"volume": 397.5908416236731,
"volume_molar": 14.964675082153915,
"formula_full": "La2 Hf2 Mg12",
"formula_reduced": "LaHfMg6",
"formula_anonymous": "ABC6",
"energy": -46.86571416,
"energy_per_atom": -2.929107135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.86571416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030701,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.923000Z",
"spacegroup": 38
},
{
"id": "mp-1208378",
"created_at": "2022-09-04T14:45:41.665915Z",
"structure_string": "Tb4 Cu20 Sn4\n1.0\n5.017934 0.000000 0.000000\n0.000000 8.227019 0.000000\n0.000000 0.000000 10.560219\nTb Cu Sn\n4 20 4\ndirect\n0.250000 0.753207 0.062880 Tb\n0.750000 0.246793 0.937120 Tb\n0.750000 0.746793 0.562880 Tb\n0.250000 0.253207 0.437120 Tb\n0.250000 0.813780 0.745547 Cu\n0.750000 0.186220 0.254453 Cu\n0.750000 0.686220 0.245547 Cu\n0.250000 0.313780 0.754453 Cu\n0.501253 0.565078 0.813156 Cu\n0.498747 0.434922 0.186844 Cu\n0.498747 0.934922 0.313156 Cu\n0.001253 0.434922 0.186844 Cu\n0.501253 0.065078 0.686844 Cu\n0.998747 0.565078 0.813156 Cu\n0.998747 0.065078 0.686844 Cu\n0.001253 0.934922 0.313156 Cu\n0.250000 0.913040 0.517991 Cu\n0.750000 0.086960 0.482009 Cu\n0.750000 0.586960 0.017991 Cu\n0.250000 0.413040 0.982009 Cu\n0.250000 0.558775 0.602247 Cu\n0.750000 0.441225 0.397753 Cu\n0.750000 0.941225 0.102247 Cu\n0.250000 0.058775 0.897753 Cu\n0.250000 0.640542 0.360983 Sn\n0.750000 0.359458 0.639017 Sn\n0.750000 0.859458 0.860983 Sn\n0.250000 0.140542 0.139017 Sn\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Sn"
],
"chemical_system": "Cu-Sn-Tb",
"density": 9.070939580200891,
"density_atomic": 0.06422700363299942,
"volume": 435.9537019661584,
"volume_molar": 9.376337707440339,
"formula_full": "Tb4 Cu20 Sn4",
"formula_reduced": "TbCu5Sn",
"formula_anonymous": "ABC5",
"energy": -123.80734266000002,
"energy_per_atom": -4.421690809285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.80734266000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0077729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.727000Z",
"spacegroup": 62
}
]
}