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{
"id": "mp-582657",
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"structure_string": "Ti8 Te18 I8 O2\n1.0\n3.164953 11.531509 0.000000\n-3.164953 11.531509 0.000000\n0.000000 10.986938 16.834840\nTi Te I O\n8 18 8 2\ndirect\n0.004378 0.124067 0.139471 Ti\n0.595530 0.257441 0.234168 Ti\n0.124067 0.004378 0.639471 Ti\n0.404470 0.742559 0.765832 Ti\n0.257441 0.595530 0.734168 Ti\n0.875933 0.995622 0.360529 Ti\n0.742559 0.404470 0.265832 Ti\n0.995622 0.875933 0.860529 Ti\n0.695243 0.304757 0.750000 Te\n0.405634 0.653089 0.569820 Te\n0.816354 0.846240 0.327898 Te\n0.461045 0.212395 0.401188 Te\n0.067186 0.035376 0.874909 Te\n0.183646 0.153760 0.672102 Te\n0.594366 0.346911 0.430180 Te\n0.846240 0.816354 0.827898 Te\n0.153760 0.183646 0.172102 Te\n0.304757 0.695243 0.250000 Te\n0.964624 0.932814 0.625091 Te\n0.212395 0.461045 0.901188 Te\n0.653089 0.405634 0.069820 Te\n0.932814 0.964624 0.125091 Te\n0.787605 0.538955 0.098812 Te\n0.538955 0.787605 0.598812 Te\n0.035376 0.067186 0.374909 Te\n0.346911 0.594366 0.930180 Te\n0.734147 0.591486 0.784806 I\n0.265853 0.408513 0.215194 I\n0.408514 0.265853 0.715194 I\n0.591487 0.734147 0.284806 I\n0.966335 0.319116 0.503186 I\n0.033665 0.680884 0.496814 I\n0.680884 0.033665 0.996814 I\n0.319116 0.966335 0.003186 I\n0.804186 0.195814 0.250000 O\n0.195814 0.804186 0.750000 O\n",
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{
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"structure_string": "Na7 La7 Th2 Ti18 O54\n1.0\n0.000000 3.868736 35.540784\n3.868358 0.000000 35.540784\n3.868358 3.868736 0.000000\nNa La Th Ti O\n7 7 2 18 54\ndirect\n0.029418 0.029418 0.970582 Na\n0.138666 0.138666 0.861334 Na\n0.694045 0.694045 0.305955 Na\n0.249765 0.249765 0.750235 Na\n0.805199 0.805199 0.194801 Na\n0.415422 0.415422 0.584578 Na\n0.972708 0.972708 0.027292 Na\n0.529984 0.529984 0.470016 La\n0.084029 0.084029 0.915971 La\n0.638326 0.638326 0.361674 La\n0.194277 0.194277 0.805723 La\n0.749781 0.749781 0.250219 La\n0.305793 0.305793 0.694207 La\n0.859421 0.859421 0.140579 La\n0.915127 0.915127 0.084873 Th\n0.473064 0.473064 0.526936 Th\n0.057098 0.057098 0.442902 Ti\n0.611120 0.611120 0.888880 Ti\n0.557098 0.557098 0.942902 Ti\n0.166358 0.166358 0.333642 Ti\n0.111120 0.111120 0.388880 Ti\n0.721859 0.721859 0.778141 Ti\n0.666358 0.666358 0.833642 Ti\n0.277384 0.277384 0.222616 Ti\n0.221859 0.221859 0.278141 Ti\n0.832716 0.832716 0.667284 Ti\n0.777384 0.777384 0.722616 Ti\n0.387453 0.387453 0.112547 Ti\n0.332716 0.332716 0.167284 Ti\n0.944211 0.944211 0.555789 Ti\n0.887453 0.887453 0.612547 Ti\n0.500811 0.500811 0.999189 Ti\n0.444211 0.444211 0.055789 Ti\n0.000811 0.000811 0.499189 Ti\n0.026917 0.026917 0.473083 O\n0.841561 0.268818 0.731182 O\n0.774101 0.334022 0.225899 O\n0.583330 0.583330 0.916670 O\n0.526917 0.526917 0.973083 O\n0.399510 0.825499 0.174501 O\n0.334022 0.774101 0.665978 O\n0.316264 0.905088 0.683736 O\n0.268818 0.841561 0.158439 O\n0.139078 0.139078 0.360922 O\n0.083330 0.083330 0.416670 O\n0.964673 0.370278 0.629722 O\n0.905088 0.316264 0.094912 O\n0.868524 0.463600 0.131476 O\n0.825499 0.399510 0.600490 O\n0.694575 0.694575 0.805425 O\n0.639078 0.639078 0.860922 O\n0.519519 0.926353 0.073647 O\n0.463600 0.868524 0.536400 O\n0.424836 0.018647 0.575164 O\n0.370278 0.964673 0.035327 O\n0.250116 0.250116 0.249884 O\n0.194575 0.194575 0.305425 O\n0.076659 0.480673 0.519327 O\n0.018647 0.424836 0.981353 O\n0.979277 0.575161 0.020723 O\n0.926353 0.519519 0.480481 O\n0.805602 0.805602 0.694398 O\n0.750116 0.750116 0.749884 O\n0.625508 0.042091 0.957909 O\n0.575161 0.979277 0.424839 O\n0.548014 0.117047 0.451986 O\n0.480673 0.076659 0.923341 O\n0.361608 0.361608 0.138392 O\n0.305602 0.305602 0.194398 O\n0.152907 0.629921 0.370079 O\n0.117047 0.548014 0.882953 O\n0.096696 0.683653 0.903304 O\n0.042091 0.625508 0.374492 O\n0.917456 0.917456 0.582544 O\n0.861608 0.861608 0.638392 O\n0.758877 0.127324 0.872676 O\n0.683653 0.096696 0.316347 O\n0.630039 0.262029 0.369961 O\n0.629921 0.152907 0.847093 O\n0.471664 0.471664 0.028336 O\n0.417456 0.417456 0.082544 O\n0.302111 0.695486 0.304514 O\n0.262029 0.630039 0.737971 O\n0.220806 0.775882 0.779194 O\n0.127324 0.758877 0.241123 O\n0.971664 0.971664 0.528336 O\n0.775882 0.220806 0.224118 O\n0.695486 0.302111 0.697889 O\n",
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{
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{
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"structure_string": "Dy3 Cd3 Ga3\n1.0\n3.632426 -6.291546 0.000000\n3.632426 6.291546 0.000000\n0.000000 0.000000 4.397992\nDy Cd Ga\n3 3 3\ndirect\n0.422659 0.422659 0.500000 Dy\n0.577341 0.000000 0.500000 Dy\n0.000000 0.577341 0.500000 Dy\n0.752506 0.752506 0.000000 Cd\n0.247494 0.000000 0.000000 Cd\n0.000000 0.247494 0.000000 Cd\n0.666667 0.333333 0.000000 Ga\n0.333333 0.666667 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n",
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"nsites": 100,
"nelements": 2,
"elements": [
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],
"chemical_system": "In-O",
"density": 6.217980686979476,
"density_atomic": 0.06743685567716853,
"volume": 1482.8686627786542,
"volume_molar": 8.930043815846028,
"formula_full": "In40 O60",
"formula_reduced": "In2O3",
"formula_anonymous": "A2B3",
"energy": -565.41087496,
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"formation_energy": null,
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"energy_uncorrected": -537.51087496,
"band_gap": 0.6920999999999999,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 1
},
{
"id": "mp-1200714",
"created_at": "2022-09-04T14:39:08.111194Z",
"structure_string": "Yb12 Ge52 Pt16\n1.0\n12.906412 0.000000 0.000000\n0.000000 12.906412 0.000000\n0.000000 0.000000 9.092874\nYb Ge Pt\n12 52 16\ndirect\n0.000000 0.000000 0.999502 Yb\n0.000000 0.000000 0.499502 Yb\n0.500000 0.500000 0.001913 Yb\n0.500000 0.500000 0.501913 Yb\n0.127873 0.377328 0.258378 Yb\n0.872127 0.622672 0.258378 Yb\n0.377328 0.872127 0.758378 Yb\n0.622672 0.127873 0.758378 Yb\n0.872127 0.377328 0.758378 Yb\n0.127873 0.622672 0.758378 Yb\n0.622672 0.872127 0.258378 Yb\n0.377328 0.127873 0.258378 Yb\n0.171194 0.171194 0.105033 Ge\n0.828806 0.828806 0.105033 Ge\n0.171194 0.828806 0.605033 Ge\n0.828806 0.171194 0.605033 Ge\n0.247094 0.247094 0.757732 Ge\n0.752906 0.752906 0.757732 Ge\n0.247094 0.752906 0.257732 Ge\n0.752906 0.247094 0.257732 Ge\n0.172512 0.172512 0.412448 Ge\n0.827488 0.827488 0.412448 Ge\n0.172512 0.827488 0.912448 Ge\n0.827488 0.172512 0.912448 Ge\n0.314576 0.314576 0.036316 Ge\n0.685424 0.685424 0.036316 Ge\n0.314576 0.685424 0.536316 Ge\n0.685424 0.314576 0.536316 Ge\n0.310909 0.310909 0.510256 Ge\n0.689091 0.689091 0.510256 Ge\n0.310909 0.689091 0.010256 Ge\n0.689091 0.310909 0.010256 Ge\n0.119976 0.616365 0.370986 Ge\n0.880024 0.383635 0.370986 Ge\n0.616365 0.880024 0.870986 Ge\n0.383635 0.119976 0.870986 Ge\n0.880024 0.616365 0.870986 Ge\n0.119976 0.383635 0.870986 Ge\n0.383635 0.880024 0.370986 Ge\n0.616365 0.119976 0.370986 Ge\n0.344408 0.498525 0.255250 Ge\n0.655592 0.501475 0.255250 Ge\n0.498525 0.655592 0.755250 Ge\n0.501475 0.344408 0.755250 Ge\n0.655592 0.498525 0.755250 Ge\n0.344408 0.501475 0.755250 Ge\n0.501475 0.655592 0.255250 Ge\n0.498525 0.344408 0.255250 Ge\n0.075065 0.574391 0.090312 Ge\n0.924935 0.425609 0.090312 Ge\n0.574391 0.924935 0.590312 Ge\n0.425609 0.075065 0.590312 Ge\n0.924935 0.574391 0.590312 Ge\n0.075065 0.425609 0.590312 Ge\n0.425609 0.924935 0.090312 Ge\n0.574391 0.075065 0.090312 Ge\n0.040997 0.178518 0.752151 Ge\n0.959003 0.821482 0.752151 Ge\n0.178518 0.959003 0.252151 Ge\n0.821482 0.040997 0.252151 Ge\n0.959003 0.178518 0.252151 Ge\n0.040997 0.821482 0.252151 Ge\n0.821482 0.959003 0.752151 Ge\n0.178518 0.040997 0.752151 Ge\n0.250835 0.501021 0.004721 Pt\n0.749165 0.498979 0.004721 Pt\n0.501021 0.749165 0.504721 Pt\n0.498979 0.250835 0.504721 Pt\n0.749165 0.501021 0.504721 Pt\n0.250835 0.498979 0.504721 Pt\n0.498979 0.749165 0.004721 Pt\n0.501021 0.250835 0.004721 Pt\n0.001800 0.251172 0.004267 Pt\n0.998200 0.748828 0.004267 Pt\n0.251172 0.998200 0.504267 Pt\n0.748828 0.001800 0.504267 Pt\n0.998200 0.251172 0.504267 Pt\n0.001800 0.748828 0.504267 Pt\n0.748828 0.998200 0.004267 Pt\n0.251172 0.001800 0.004267 Pt\n",
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"density": 9.839575555053496,
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"volume": 1514.6497666907642,
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"formula_full": "Yb12 Ge52 Pt16",
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"updated_at": "2021-11-28T01:34:29.376000Z",
"spacegroup": 101
}
]
}