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{
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{
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{
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"structure_string": "Li4 P4 H16 C4 O12\n1.0\n4.685856 0.000000 0.000000\n0.000000 9.408199 0.000000\n0.000000 1.045599 9.565508\nLi P H C O\n4 4 16 4 12\ndirect\n0.101101 0.491340 0.639508 Li\n0.601101 0.508660 0.860492 Li\n0.898899 0.508660 0.360492 Li\n0.398899 0.491340 0.139508 Li\n0.101256 0.298024 0.922762 P\n0.601256 0.701976 0.577238 P\n0.898744 0.701976 0.077238 P\n0.398744 0.298024 0.422762 P\n0.679906 0.275937 0.024388 H\n0.179906 0.724063 0.475612 H\n0.320094 0.724063 0.975612 H\n0.820094 0.275937 0.524388 H\n0.018548 0.094912 0.796914 H\n0.518548 0.905088 0.703086 H\n0.981452 0.905088 0.203086 H\n0.481452 0.094912 0.296914 H\n0.367944 0.166678 0.765704 H\n0.867944 0.833322 0.734296 H\n0.632056 0.833322 0.234296 H\n0.132056 0.166678 0.265704 H\n0.288086 0.059203 0.926707 H\n0.788086 0.940797 0.573293 H\n0.711914 0.940797 0.073293 H\n0.211914 0.059203 0.426707 H\n0.204188 0.139844 0.845748 C\n0.704188 0.860156 0.654252 C\n0.795812 0.860156 0.154252 C\n0.295812 0.139844 0.345748 C\n0.883230 0.244860 0.045335 O\n0.383230 0.755140 0.454665 O\n0.116770 0.755140 0.954665 O\n0.616770 0.244860 0.545335 O\n0.369790 0.357282 0.988426 O\n0.869790 0.642718 0.511574 O\n0.630210 0.642718 0.011574 O\n0.130210 0.357282 0.488426 O\n0.951853 0.405420 0.816628 O\n0.451853 0.594580 0.683372 O\n0.048147 0.594580 0.183372 O\n0.548147 0.405420 0.316628 O\n",
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{
"id": "mp-1210289",
"created_at": "2022-09-04T14:48:04.723853Z",
"structure_string": "Na6 Tm2 Cl12\n1.0\n-5.779171 0.000000 3.871458\n0.000000 -7.255218 0.000000\n5.730005 0.000000 8.481664\nNa Tm Cl\n6 2 12\ndirect\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.985319 0.559164 0.257216 Na\n0.014681 0.440836 0.742784 Na\n0.514681 0.059164 0.242784 Na\n0.485319 0.940836 0.757216 Na\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.831681 0.302433 0.077799 Cl\n0.168319 0.697567 0.922201 Cl\n0.668319 0.802433 0.422201 Cl\n0.331681 0.197567 0.577799 Cl\n0.131999 0.933143 0.237625 Cl\n0.868001 0.066857 0.762375 Cl\n0.368001 0.433143 0.262375 Cl\n0.631999 0.566857 0.737625 Cl\n0.688583 0.820845 0.063080 Cl\n0.311417 0.179155 0.936920 Cl\n0.811417 0.320845 0.436920 Cl\n0.188583 0.679155 0.563080 Cl\n",
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{
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"created_at": "2022-09-04T14:41:34.083130Z",
"structure_string": "K2 Sr1 P4 O12\n1.0\n-3.783175 3.783175 5.149057\n3.783175 -3.783175 5.149057\n3.783175 3.783175 -5.149057\nK Sr P O\n2 1 4 12\ndirect\n0.325896 0.325896 0.000000 K\n0.674104 0.674104 0.000000 K\n0.250000 0.750000 0.500000 Sr\n0.814797 0.875438 0.624451 P\n0.124562 0.749013 0.939359 P\n0.809654 0.185203 0.060641 P\n0.250987 0.190346 0.375549 P\n0.987383 0.128729 0.246723 O\n0.882005 0.740660 0.753277 O\n0.259340 0.012617 0.141345 O\n0.854084 0.426579 0.193294 O\n0.233286 0.660790 0.806706 O\n0.971487 0.913256 0.562472 O\n0.350784 0.409016 0.437528 O\n0.086744 0.649216 0.058232 O\n0.573421 0.766714 0.427505 O\n0.590984 0.028513 0.941768 O\n0.871271 0.117995 0.858655 O\n0.339210 0.145916 0.572495 O\n",
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{
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"structure_string": "Cs2 Al1 Tl1 F6\n1.0\n0.000000 4.603329 4.603329\n4.603329 0.000000 4.603329\n4.603329 4.603329 0.000000\nCs Al Tl F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Tl\n0.799037 0.200963 0.200963 F\n0.200963 0.200963 0.799037 F\n0.200963 0.799037 0.799037 F\n0.200963 0.799037 0.200963 F\n0.799037 0.200963 0.799037 F\n0.799037 0.799037 0.200963 F\n",
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{
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"chemical_system": "C-F-H-Sb",
"density": 2.3200728950664633,
"density_atomic": 0.07269375191057897,
"volume": 2311.065195900988,
"volume_molar": 8.284261854317098,
"formula_full": "Sb16 H80 C24 F48",
"formula_reduced": "Sb2H10(CF2)3",
"formula_anonymous": "A2B3C6D10",
"energy": -823.29043776,
"energy_per_atom": -4.90053832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -801.11443776,
"band_gap": 5.606400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.723000Z",
"spacegroup": 14
}
]
}