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{
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"structure_string": "Al2 Cr3 Cu1 S8\n1.0\n6.104310 -3.527560 0.000000\n6.104310 3.527560 0.000000\n4.065802 0.000000 5.759820\nAl Cr Cu S\n2 3 1 8\ndirect\n0.004955 0.004955 0.004955 Al\n0.625146 0.625146 0.625146 Al\n0.488626 0.003588 0.003588 Cr\n0.003588 0.003588 0.488626 Cr\n0.003588 0.488626 0.003588 Cr\n0.374914 0.374914 0.374914 Cu\n0.225270 0.758089 0.758089 S\n0.758089 0.758089 0.225270 S\n0.758089 0.225270 0.758089 S\n0.757875 0.757875 0.757875 S\n0.774033 0.242245 0.242245 S\n0.242245 0.242245 0.774033 S\n0.242245 0.774033 0.242245 S\n0.241337 0.241337 0.241337 S\n",
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"id": "mp-1229293",
"created_at": "2022-09-04T14:46:35.469104Z",
"structure_string": "Al2 Cu12 H24 S2 Cl2 O38\n1.0\n-4.109112 -7.117190 -0.002618\n-8.243383 0.014526 -0.001309\n-0.002145 -0.003715 -13.620709\nAl Cu H S Cl O\n2 12 24 2 2 38\ndirect\n0.333112 0.333701 0.514901 Al\n0.666813 0.666299 0.014901 Al\n0.757846 0.035218 0.513164 Cu\n0.035216 0.206376 0.513885 Cu\n0.206688 0.758886 0.513723 Cu\n0.793065 0.964782 0.013164 Cu\n0.241592 0.793624 0.013885 Cu\n0.965574 0.241114 0.013723 Cu\n0.628537 0.473801 0.488820 Cu\n0.472990 0.898211 0.487660 Cu\n0.897815 0.628824 0.488559 Cu\n0.102339 0.526199 0.988820 Cu\n0.371201 0.101789 0.987660 Cu\n0.526639 0.371176 0.988559 Cu\n0.576548 0.235161 0.657457 H\n0.235069 0.188489 0.657270 H\n0.189016 0.575326 0.657660 H\n0.811710 0.764839 0.157457 H\n0.423558 0.811511 0.157270 H\n0.764342 0.424674 0.157660 H\n0.826112 0.208284 0.373921 H\n0.207596 0.966246 0.372586 H\n0.966352 0.825219 0.373483 H\n0.034396 0.791716 0.873921 H\n0.173842 0.033754 0.872586 H\n0.791571 0.174781 0.873483 H\n0.117298 0.411626 0.361242 H\n0.410478 0.472700 0.361710 H\n0.470919 0.119166 0.361101 H\n0.528923 0.588374 0.861242 H\n0.883178 0.527300 0.861710 H\n0.590084 0.880834 0.861101 H\n0.831674 0.500390 0.670019 H\n0.495912 0.672680 0.669424 H\n0.673726 0.827109 0.669382 H\n0.332064 0.499610 0.170019 H\n0.168592 0.327320 0.169424 H\n0.500835 0.172891 0.169382 H\n0.000188 0.999023 0.730659 S\n0.999211 0.000977 0.230659 S\n0.664137 0.667219 0.339270 Cl\n0.331356 0.332781 0.839270 Cl\n0.839934 0.459293 0.550483 O\n0.459464 0.702454 0.550544 O\n0.700911 0.839385 0.549832 O\n0.299227 0.540707 0.050483 O\n0.161918 0.297546 0.050544 O\n0.540296 0.160615 0.049832 O\n0.559077 0.240526 0.586415 O\n0.240754 0.199608 0.586071 O\n0.199747 0.559259 0.586412 O\n0.799603 0.759474 0.086415 O\n0.440362 0.800392 0.086071 O\n0.759006 0.440741 0.086412 O\n0.113219 0.420409 0.434020 O\n0.420194 0.465912 0.434438 O\n0.466752 0.114005 0.433926 O\n0.533628 0.579591 0.934020 O\n0.886105 0.534088 0.934438 O\n0.580757 0.885995 0.933926 O\n0.147621 0.040964 0.764929 O\n0.041169 0.811186 0.765803 O\n0.810970 0.146462 0.764661 O\n0.188585 0.959036 0.264929 O\n0.852355 0.188814 0.265803 O\n0.957432 0.853538 0.264661 O\n0.001257 0.997558 0.620571 O\n0.998815 0.002442 0.120571 O\n0.814678 0.219292 0.450609 O\n0.218970 0.966630 0.449258 O\n0.966646 0.814297 0.449925 O\n0.033969 0.780708 0.950609 O\n0.185600 0.033370 0.949258 O\n0.780943 0.185703 0.949925 O\n0.476176 0.180797 0.242733 O\n0.180195 0.343319 0.242603 O\n0.344215 0.476630 0.243468 O\n0.656972 0.819203 0.742733 O\n0.523514 0.656681 0.742603 O\n0.820845 0.523370 0.743468 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Al",
"Cu",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-H-O-S",
"density": 3.2875461346739367,
"density_atomic": 0.10000798182003036,
"volume": 799.9361505361064,
"volume_molar": 6.021660121926229,
"formula_full": "Al2 Cu12 H24 S2 Cl2 O38",
"formula_reduced": "AlCu6H12SClO19",
"formula_anonymous": "ABCD6E12F19",
"energy": -434.0517102,
"energy_per_atom": -5.4256463775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.7177102,
"band_gap": 0.0051999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0020106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.863000Z",
"spacegroup": 159
}
]
}