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{
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{
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"structure_string": "Ba8 Cu6 Si40\n1.0\n10.359522 0.000000 0.000000\n0.000000 10.359522 0.000000\n0.000000 0.000000 10.359522\nBa Cu Si\n8 6 40\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.250000 0.000000 0.500000 Ba\n0.750000 0.000000 0.500000 Ba\n0.500000 0.250000 0.000000 Ba\n0.500000 0.750000 0.000000 Ba\n0.000000 0.500000 0.250000 Ba\n0.000000 0.500000 0.750000 Ba\n0.250000 0.500000 0.000000 Cu\n0.750000 0.500000 0.000000 Cu\n0.000000 0.250000 0.500000 Cu\n0.000000 0.750000 0.500000 Cu\n0.500000 0.000000 0.250000 Cu\n0.500000 0.000000 0.750000 Cu\n0.000000 0.119339 0.311034 Si\n0.000000 0.880661 0.688966 Si\n0.000000 0.880661 0.311034 Si\n0.000000 0.119339 0.688966 Si\n0.311034 0.000000 0.119339 Si\n0.619339 0.500000 0.188966 Si\n0.688966 0.000000 0.880661 Si\n0.380661 0.500000 0.811034 Si\n0.311034 0.000000 0.880661 Si\n0.380661 0.500000 0.188966 Si\n0.688966 0.000000 0.119339 Si\n0.619339 0.500000 0.811034 Si\n0.119339 0.311034 0.000000 Si\n0.500000 0.811034 0.380661 Si\n0.880661 0.688966 0.000000 Si\n0.500000 0.188966 0.619339 Si\n0.119339 0.688966 0.000000 Si\n0.500000 0.188966 0.380661 Si\n0.880661 0.311034 0.000000 Si\n0.500000 0.811034 0.619339 Si\n0.188966 0.619339 0.500000 Si\n0.811034 0.380661 0.500000 Si\n0.188966 0.380661 0.500000 Si\n0.811034 0.619339 0.500000 Si\n0.183705 0.183705 0.183705 Si\n0.816295 0.816295 0.816295 Si\n0.816295 0.816295 0.183705 Si\n0.816295 0.183705 0.816295 Si\n0.683705 0.683705 0.316295 Si\n0.183705 0.183705 0.816295 Si\n0.183705 0.816295 0.183705 Si\n0.316295 0.316295 0.683705 Si\n0.183705 0.816295 0.816295 Si\n0.316295 0.316295 0.316295 Si\n0.816295 0.183705 0.183705 Si\n0.683705 0.683705 0.683705 Si\n0.683705 0.316295 0.683705 Si\n0.316295 0.683705 0.316295 Si\n0.316295 0.683705 0.683705 Si\n0.683705 0.316295 0.316295 Si\n",
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{
"id": "mp-1197365",
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{
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"structure_string": "Sr2 H32 O20\n1.0\n6.262166 0.000000 0.000000\n0.080921 6.473311 0.000000\n0.009311 0.125864 11.325900\nSr H O\n2 32 20\ndirect\n0.002804 0.011083 0.747746 Sr\n0.993903 0.998053 0.242890 Sr\n0.727437 0.383715 0.645507 H\n0.858200 0.310381 0.530956 H\n0.279213 0.620695 0.656363 H\n0.098628 0.671539 0.560325 H\n0.402210 0.284707 0.650728 H\n0.317673 0.151158 0.542264 H\n0.554030 0.961007 0.624780 H\n0.612127 0.719583 0.641586 H\n0.278450 0.383628 0.150423 H\n0.038764 0.456009 0.128531 H\n0.733104 0.612671 0.140913 H\n0.867334 0.689790 0.027902 H\n0.557732 0.039929 0.117762 H\n0.626476 0.274509 0.136160 H\n0.394231 0.734814 0.145957 H\n0.321429 0.863346 0.030700 H\n0.265391 0.627652 0.370123 H\n0.019855 0.572798 0.378272 H\n0.701511 0.422230 0.330449 H\n0.043634 0.307827 0.377331 H\n0.613929 0.734524 0.354717 H\n0.678448 0.864843 0.468258 H\n0.441793 0.034546 0.374247 H\n0.401843 0.271945 0.352616 H\n0.968744 0.560214 0.869002 H\n0.724399 0.620122 0.854983 H\n0.279943 0.396778 0.854075 H\n0.144345 0.314317 0.964608 H\n0.456156 0.966311 0.872341 H\n0.392435 0.727917 0.857839 H\n0.694563 0.145187 0.954924 H\n0.609546 0.282380 0.846399 H\n0.500197 0.505578 0.686984 O\n0.517468 0.493976 0.184214 O\n0.545051 0.485760 0.314508 O\n0.502529 0.506702 0.818913 O\n0.852999 0.298369 0.619122 O\n0.144758 0.705523 0.640238 O\n0.344516 0.143370 0.627976 O\n0.672025 0.857229 0.613065 O\n0.134571 0.330669 0.126919 O\n0.873460 0.677091 0.117281 O\n0.682718 0.134381 0.111263 O\n0.335851 0.872236 0.119947 O\n0.123424 0.690486 0.379620 O\n0.890266 0.330288 0.381113 O\n0.660015 0.874353 0.378555 O\n0.324485 0.142840 0.374318 O\n0.867223 0.678463 0.881206 O\n0.137477 0.332942 0.877757 O\n0.335231 0.868148 0.884494 O\n0.668626 0.138963 0.868458 O\n",
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{
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{
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"id": "mp-674972",
"created_at": "2022-09-04T14:48:15.878598Z",
"structure_string": "Rb12 Pb10 Cl32\n1.0\n8.522854 8.398952 0.000000\n-8.522854 8.398952 0.000000\n0.000000 0.024407 11.405760\nRb Pb Cl\n12 10 32\ndirect\n0.000000 0.500000 0.000000 Rb\n0.621570 0.378430 0.000000 Rb\n0.126393 0.126393 0.000327 Rb\n0.677477 0.677477 0.265320 Rb\n0.864164 0.864164 0.501897 Rb\n0.363189 0.636811 0.500000 Rb\n0.636811 0.363189 0.500000 Rb\n0.135836 0.135836 0.498103 Rb\n0.322523 0.322523 0.734680 Rb\n0.500000 0.000000 0.000000 Rb\n0.873607 0.873607 0.999673 Rb\n0.378430 0.621570 0.000000 Rb\n0.324035 0.324035 0.262434 Pb\n0.171436 0.820905 0.256457 Pb\n0.820905 0.171436 0.256457 Pb\n0.002657 0.497936 0.342429 Pb\n0.497936 0.002657 0.342429 Pb\n0.502064 0.997343 0.657571 Pb\n0.997343 0.502064 0.657571 Pb\n0.828564 0.179095 0.743543 Pb\n0.179095 0.828564 0.743543 Pb\n0.675965 0.675965 0.737566 Pb\n0.841213 0.158787 0.000000 Cl\n0.658716 0.658716 0.979973 Cl\n0.802427 0.419075 0.214482 Cl\n0.067241 0.299650 0.214408 Cl\n0.948199 0.702025 0.210825 Cl\n0.201970 0.572643 0.215823 Cl\n0.572643 0.201970 0.215823 Cl\n0.702025 0.948199 0.210825 Cl\n0.299650 0.067241 0.214408 Cl\n0.419075 0.802427 0.214482 Cl\n0.487334 0.487334 0.290191 Cl\n0.000455 0.000455 0.283010 Cl\n0.908032 0.296029 0.502381 Cl\n0.194900 0.410796 0.490557 Cl\n0.805100 0.589204 0.509443 Cl\n0.091968 0.703971 0.497619 Cl\n0.410796 0.194900 0.490557 Cl\n0.296029 0.908032 0.502381 Cl\n0.703971 0.091968 0.497619 Cl\n0.589204 0.805100 0.509443 Cl\n0.999545 0.999545 0.716990 Cl\n0.512666 0.512666 0.709809 Cl\n0.580925 0.197573 0.785518 Cl\n0.700350 0.932759 0.785592 Cl\n0.798030 0.427357 0.784177 Cl\n0.051801 0.297975 0.789175 Cl\n0.297975 0.051801 0.789175 Cl\n0.427357 0.798030 0.784177 Cl\n0.932759 0.700350 0.785592 Cl\n0.197573 0.580925 0.785518 Cl\n0.341284 0.341284 0.020027 Cl\n0.158787 0.841213 0.000000 Cl\n",
"nsites": 54,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 4.303696440460514,
"density_atomic": 0.033069633903926254,
"volume": 1632.917986237179,
"volume_molar": 18.210485116029695,
"formula_full": "Rb12 Pb10 Cl32",
"formula_reduced": "Rb6Pb5Cl16",
"formula_anonymous": "A5B6C16",
"energy": -208.96581939,
"energy_per_atom": -3.8697373961111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.31781939,
"band_gap": 3.1411,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.959000Z",
"spacegroup": 12
}
]
}