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{
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"structure_string": "H8 O8\n1.0\n3.280803 -0.000000 -0.000000\n-0.000000 3.280803 -0.000000\n-0.000000 -0.000000 11.287139\nH O\n8 8\ndirect\n0.649550 0.184210 0.492328 H\n0.350449 0.815789 0.992328 H\n0.184210 0.649550 0.507672 H\n0.684210 0.850449 0.242328 H\n0.315789 0.149550 0.742328 H\n0.850449 0.684210 0.757672 H\n0.149550 0.315789 0.257672 H\n0.815789 0.350449 0.007672 H\n0.964428 0.778457 0.211463 O\n0.035572 0.221542 0.711463 O\n0.778457 0.964428 0.788537 O\n0.278457 0.535571 0.961463 O\n0.721542 0.464428 0.461463 O\n0.535571 0.278457 0.038537 O\n0.464428 0.721542 0.538537 O\n0.221542 0.035572 0.288537 O\n",
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"created_at": "2022-09-04T14:35:41.765045Z",
"updated_at": "2022-09-04T14:35:41.765070Z",
"structure_string": "Al1 Cu1 H28 S2 Cl1 O22\n1.0\n6.275238 -0.004171 -0.513361\n1.696435 13.101463 -0.429325\n-0.003194 -0.002692 6.206551\nAl Cu H S Cl O\n1 1 28 2 1 22\ndirect\n0.500001 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Cu\n0.221342 0.318048 0.371666 H\n0.778658 0.681952 0.628335 H\n0.642192 0.680442 0.391666 H\n0.533704 0.279948 0.910608 H\n0.466296 0.720052 0.089393 H\n0.283755 0.311555 0.951654 H\n0.716246 0.688445 0.048347 H\n0.885827 0.400480 0.991798 H\n0.114173 0.599520 0.008203 H\n0.151624 0.526633 0.216002 H\n0.848376 0.473367 0.783999 H\n0.718503 0.453669 0.362718 H\n0.281497 0.546331 0.637283 H\n0.357808 0.319558 0.608335 H\n0.493361 0.610720 0.647101 H\n0.506639 0.389280 0.352900 H\n0.713103 0.133002 0.349238 H\n0.517860 0.806555 0.582533 H\n0.482140 0.193445 0.417468 H\n0.879855 0.898267 0.534058 H\n0.120145 0.101733 0.465943 H\n0.286897 0.866998 0.650763 H\n0.199336 0.092888 0.726466 H\n0.311091 0.909148 0.171486 H\n0.688910 0.090852 0.828515 H\n0.694944 0.969802 0.877092 H\n0.800665 0.907112 0.273535 H\n0.305057 0.030198 0.122909 H\n0.016256 0.806570 0.933095 S\n0.983744 0.193430 0.066906 S\n-0.000000 0.500000 0.500000 Cl\n0.376408 0.972776 0.215665 O\n0.623592 0.027224 0.784336 O\n0.421522 0.557339 0.714343 O\n0.578478 0.442661 0.285658 O\n0.596447 0.671718 0.129620 O\n0.797875 0.462178 0.927676 O\n0.230356 0.068095 0.575989 O\n0.403553 0.328282 0.870381 O\n0.202126 0.537822 0.072325 O\n0.769645 0.931905 0.424012 O\n0.054924 0.842045 0.716131 O\n0.430896 0.876276 0.601444 O\n0.785376 0.196609 0.920400 O\n0.214624 0.803391 0.079601 O\n0.159628 0.121900 0.977968 O\n0.840373 0.878100 0.022032 O\n0.945076 0.157954 0.283870 O\n0.052058 0.297337 0.090366 O\n0.947942 0.702663 0.909635 O\n0.633980 0.694983 0.552684 O\n0.569105 0.123724 0.398557 O\n0.366020 0.305017 0.447317 O\n",
"nsites": 55,
"nelements": 6,
"elements": [
"Al",
"Cu",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-H-O-S",
"density": 1.8558898760167009,
"density_atomic": 0.10778230150528464,
"volume": 510.28786017622116,
"volume_molar": 5.587318767455276,
"formula_full": "Al1 Cu1 H28 S2 Cl1 O22",
"formula_reduced": "AlCuH28S2ClO22",
"formula_anonymous": "ABCD2E22F28",
"energy_above_hull": 3.0722593512272725,
"spacegroup": 2
}
]
}