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{
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{
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{
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"updated_at": "2022-09-04T14:38:35.998064Z",
"structure_string": "Ba4 Tl8 O16\n1.0\n3.535994 -0.000000 0.000000\n0.000000 10.441740 0.000000\n0.000000 0.000000 12.128870\nBa Tl O\n4 8 16\ndirect\n0.749999 0.245948 0.651007 Ba\n0.250000 0.254052 0.151007 Ba\n0.749999 0.745948 0.848993 Ba\n0.250000 0.754052 0.348993 Ba\n0.250000 0.922496 0.608426 Tl\n0.250000 0.923923 0.107759 Tl\n0.749999 0.577504 0.108426 Tl\n0.749999 0.576077 0.607759 Tl\n0.250000 0.423923 0.392241 Tl\n0.749999 0.076077 0.892241 Tl\n0.749999 0.077504 0.391574 Tl\n0.250000 0.422496 0.891574 Tl\n0.250000 0.519408 0.220056 O\n0.749999 0.879783 0.482436 O\n0.749999 0.790602 0.166704 O\n0.250000 0.709398 0.666704 O\n0.250000 0.620217 0.982436 O\n0.749999 0.578003 0.424903 O\n0.749999 0.480592 0.779944 O\n0.749999 0.078003 0.075097 O\n0.749999 0.379783 0.017564 O\n0.749999 0.290602 0.333296 O\n0.250000 0.209398 0.833296 O\n0.250000 0.120217 0.517564 O\n0.250000 0.921997 0.924903 O\n0.250000 0.019408 0.279944 O\n0.250000 0.421997 0.575097 O\n0.749999 0.980592 0.720056 O\n",
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{
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"structure_string": "K2 Tl1 As1 I6\n1.0\n7.437597 -0.000000 4.294099\n2.479199 7.012234 4.294099\n-0.000000 -0.000000 8.588197\nK Tl As I\n2 1 1 6\ndirect\n0.750001 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.763569 0.236431 0.236431 I\n0.236431 0.236431 0.763569 I\n0.236432 0.763568 0.763569 I\n0.236432 0.763568 0.236431 I\n0.763569 0.236431 0.763569 I\n0.763569 0.763568 0.236431 I\n",
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{
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"created_at": "2022-09-04T14:35:55.789957Z",
"updated_at": "2022-09-04T14:35:55.789984Z",
"structure_string": "Mo4 Br12\n1.0\n6.769367 0.000000 -0.000000\n0.000000 11.636513 0.000000\n0.000000 0.000000 5.686184\nMo Br\n4 12\ndirect\n0.264130 0.250000 0.045921 Mo\n0.264130 0.250000 0.454077 Mo\n0.735869 0.750000 0.545921 Mo\n0.735869 0.750000 0.954077 Mo\n0.093359 0.076998 0.250000 Br\n0.606796 0.250000 0.250000 Br\n0.093359 0.423001 0.250000 Br\n0.584426 0.597335 0.250000 Br\n0.039742 0.750000 0.250000 Br\n0.584426 0.902664 0.250000 Br\n0.415575 0.097336 0.750001 Br\n0.960259 0.250000 0.750001 Br\n0.415575 0.402664 0.750001 Br\n0.906642 0.576999 0.750001 Br\n0.393205 0.750000 0.750001 Br\n0.906642 0.923002 0.750001 Br\n",
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{
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"created_at": "2022-09-04T14:38:16.387967Z",
"updated_at": "2022-09-04T14:38:16.387995Z",
"structure_string": "Ag2 Bi2 P4 S12\n1.0\n6.454761 0.013207 -0.019569\n-0.696243 7.181981 0.169374\n-0.191704 -0.627203 9.647036\nAg Bi P S\n2 2 4 12\ndirect\n0.060317 0.019130 0.301262 Ag\n0.939684 0.980871 0.698738 Ag\n0.534543 0.373756 0.770333 Bi\n0.465458 0.626245 0.229666 Bi\n0.942003 0.610414 0.070540 P\n0.437633 0.880512 0.565282 P\n0.562367 0.119489 0.434718 P\n0.057998 0.389587 0.929460 P\n0.314906 0.301203 0.028205 S\n0.873715 0.489409 0.250814 S\n0.333521 0.002517 0.745461 S\n0.820539 0.178322 0.920829 S\n0.666480 0.997484 0.254539 S\n0.679079 0.722375 0.591963 S\n0.320922 0.277626 0.408037 S\n0.126286 0.510592 0.749186 S\n0.801668 0.258366 0.548736 S\n0.179462 0.821679 0.079171 S\n0.685095 0.698798 0.971795 S\n0.198332 0.741635 0.451263 S\n",
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"structure_string": "H16 C28 O4\n1.0\n7.638702 0.000000 -1.661408\n0.000000 3.767264 0.000000\n-0.040374 0.000000 15.575730\nH C O\n16 28 4\ndirect\n0.570486 0.255176 0.998396 H\n0.957277 0.178793 0.284453 H\n0.042723 0.678792 0.215547 H\n0.957277 0.321207 0.784453 H\n0.655849 0.941418 0.243516 H\n0.344151 0.058581 0.756484 H\n0.344151 0.441419 0.256484 H\n0.655850 0.558581 0.743516 H\n0.042723 0.821206 0.715547 H\n0.540945 0.030981 0.648552 H\n0.540945 0.469019 0.148552 H\n0.459056 0.530980 0.851448 H\n0.570485 0.244823 0.498396 H\n0.429515 0.755176 0.501604 H\n0.429515 0.744823 0.001604 H\n0.459055 0.969018 0.351447 H\n0.934382 0.157982 0.913859 C\n0.065618 0.842017 0.086141 C\n0.065618 0.657982 0.586141 C\n0.934382 0.342017 0.413859 C\n0.823926 0.140995 0.974537 C\n0.176074 0.859004 0.025463 C\n0.115529 0.016462 0.936710 C\n0.823926 0.359004 0.474537 C\n0.884471 0.983537 0.063290 C\n0.884471 0.516462 0.563290 C\n0.115529 0.483537 0.436710 C\n0.871436 0.191509 0.330899 C\n0.176075 0.640995 0.525463 C\n0.128565 0.808490 0.669101 C\n0.591941 0.074633 0.368373 C\n0.871436 0.308491 0.830899 C\n0.653347 0.273980 0.950836 C\n0.346653 0.726019 0.049164 C\n0.346654 0.773979 0.549164 C\n0.653347 0.226020 0.450836 C\n0.128564 0.691508 0.169101 C\n0.408059 0.574633 0.131627 C\n0.591941 0.425366 0.868373 C\n0.701392 0.441839 0.808243 C\n0.298608 0.558160 0.191757 C\n0.298608 0.941838 0.691757 C\n0.701392 0.058161 0.308243 C\n0.408059 0.925366 0.631627 C\n0.786942 0.527924 0.616445 O\n0.213059 0.027924 0.883555 O\n0.786941 0.972075 0.116445 O\n0.213059 0.472075 0.383554 O\n",
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"density": 4.0307138666301485,
"density_atomic": 0.022318275295385517,
"volume": 448.0632964531798,
"volume_molar": 26.98300240630658,
"formula_full": "K2 Ce1 Ag1 I6",
"formula_reduced": "K2CeAgI6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
}
]
}