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{
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{
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{
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{
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"structure_string": "Cu12 As8 S18\n1.0\n9.136620 0.000000 0.000000\n-3.041799 8.622638 0.000000\n-0.013677 -3.202353 9.366140\nCu As S\n12 8 18\ndirect\n0.510894 0.605015 0.985666 Cu\n0.204675 0.721784 0.602472 Cu\n0.333530 0.032204 0.389025 Cu\n0.659911 0.075453 0.194562 Cu\n0.609624 0.911663 0.797809 Cu\n0.938680 0.833652 0.191177 Cu\n0.058796 0.279627 0.397951 Cu\n0.169735 0.557560 0.182684 Cu\n0.104536 0.410834 0.793826 Cu\n0.964216 0.963498 0.602997 Cu\n0.755485 0.366170 0.986580 Cu\n0.581518 0.761791 0.406737 Cu\n0.822875 0.538974 0.421377 As\n0.717426 0.234751 0.576730 As\n0.852702 0.654537 0.791421 As\n0.498675 0.482757 0.590156 As\n0.352001 0.154244 0.795552 As\n0.276927 0.902584 0.009870 As\n0.408918 0.318137 0.180188 As\n0.044078 0.130281 0.012267 As\n0.455223 0.712238 0.596426 S\n0.771621 0.627077 0.998918 S\n0.834242 0.776375 0.388901 S\n0.575953 0.008889 0.396323 S\n0.912473 0.075373 0.195150 S\n0.004078 0.356643 0.993393 S\n0.864825 0.922688 0.805324 S\n0.182128 0.817389 0.194764 S\n0.358299 0.414482 0.782921 S\n0.221356 0.974327 0.587022 S\n0.066927 0.531907 0.392019 S\n0.956711 0.209446 0.592017 S\n0.119492 0.670794 0.806871 S\n0.614797 0.160191 0.784960 S\n0.425138 0.573369 0.197776 S\n0.510738 0.862426 0.999643 S\n0.670311 0.329789 0.196087 S\n0.312484 0.279079 0.400436 S\n",
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{
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"id": "mp-1204616",
"created_at": "2022-09-04T14:44:26.946543Z",
"structure_string": "Rb8 Li8 Mo8 O40\n1.0\n7.937636 0.000000 0.000000\n0.000000 11.065445 0.000000\n0.000000 0.000000 12.981077\nRb Li Mo O\n8 8 8 40\ndirect\n0.808400 0.703402 0.371707 Rb\n0.308400 0.296598 0.128293 Rb\n0.191600 0.796598 0.871707 Rb\n0.691600 0.203402 0.628293 Rb\n0.191600 0.296598 0.628293 Rb\n0.691600 0.703402 0.871707 Rb\n0.808400 0.203402 0.128293 Rb\n0.308400 0.796598 0.371707 Rb\n0.984027 0.417034 0.323547 Li\n0.484027 0.582966 0.176453 Li\n0.015973 0.082966 0.823547 Li\n0.515973 0.917034 0.676453 Li\n0.015973 0.582966 0.676453 Li\n0.515973 0.417034 0.823547 Li\n0.984027 0.917034 0.176453 Li\n0.484027 0.082966 0.323547 Li\n0.062773 0.623251 0.125936 Mo\n0.562774 0.376749 0.374064 Mo\n0.937226 0.876749 0.625936 Mo\n0.437227 0.123251 0.874064 Mo\n0.937226 0.376749 0.874064 Mo\n0.437227 0.623251 0.625936 Mo\n0.062773 0.123251 0.374064 Mo\n0.562774 0.876749 0.125936 Mo\n0.941335 0.511900 0.197842 O\n0.441335 0.488100 0.302158 O\n0.058665 0.988100 0.697842 O\n0.558665 0.011900 0.802158 O\n0.058665 0.488100 0.802158 O\n0.558665 0.511900 0.697842 O\n0.941335 0.011900 0.302158 O\n0.441335 0.988100 0.197842 O\n0.966866 0.662000 0.007776 O\n0.466866 0.338000 0.492224 O\n0.033134 0.838000 0.507776 O\n0.533134 0.162000 0.992224 O\n0.033134 0.338000 0.992224 O\n0.533134 0.662000 0.507776 O\n0.966866 0.162000 0.492224 O\n0.466866 0.838000 0.007776 O\n0.073531 0.758234 0.204463 O\n0.573531 0.241766 0.295537 O\n0.926469 0.741766 0.704463 O\n0.426469 0.258234 0.795537 O\n0.926469 0.241766 0.795537 O\n0.426469 0.758234 0.704463 O\n0.073531 0.258234 0.295537 O\n0.573531 0.741766 0.204463 O\n0.273759 0.567275 0.102859 O\n0.773759 0.432725 0.397141 O\n0.726241 0.932725 0.602859 O\n0.226241 0.067275 0.897141 O\n0.726241 0.432725 0.897141 O\n0.226241 0.567275 0.602859 O\n0.273759 0.067275 0.397141 O\n0.773759 0.932725 0.102859 O\n0.145197 0.543699 0.396066 O\n0.645197 0.456301 0.103934 O\n0.854803 0.956301 0.896066 O\n0.354803 0.043699 0.603934 O\n0.854803 0.456301 0.603934 O\n0.354803 0.543699 0.896066 O\n0.145197 0.043699 0.103934 O\n0.645197 0.956301 0.396066 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
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"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-Rb",
"density": 3.126533579905253,
"density_atomic": 0.05613182785961351,
"volume": 1140.173096804631,
"volume_molar": 10.728566999566555,
"formula_full": "Rb8 Li8 Mo8 O40",
"formula_reduced": "RbLiMoO5",
"formula_anonymous": "ABCD5",
"energy": -416.43064338,
"energy_per_atom": -6.5067288028125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -363.33464338,
"band_gap": 0.4712,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.007888,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:41.520000Z",
"spacegroup": 61
},
{
"id": "mp-696384",
"created_at": "2022-09-04T14:44:26.957243Z",
"structure_string": "K4 Cu2 H8 Cl8 O4\n1.0\n7.473842 0.000000 0.000000\n0.000000 7.473842 0.000000\n0.000000 0.000000 7.911251\nK Cu H Cl O\n4 2 8 8 4\ndirect\n0.000000 0.500000 0.250000 K\n0.500000 0.000000 0.750000 K\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.423751 0.576249 0.178125 H\n0.576249 0.423751 0.178125 H\n0.076249 0.076249 0.678125 H\n0.923751 0.923751 0.678125 H\n0.576249 0.423751 0.821875 H\n0.423751 0.576249 0.821875 H\n0.923751 0.923751 0.321875 H\n0.076249 0.076249 0.321875 H\n0.281095 0.718905 0.500000 Cl\n0.718905 0.281095 0.500000 Cl\n0.218905 0.218905 0.000000 Cl\n0.781095 0.781095 0.000000 Cl\n0.280093 0.719907 0.000000 Cl\n0.719907 0.280093 0.000000 Cl\n0.219907 0.219907 0.500000 Cl\n0.780093 0.780093 0.500000 Cl\n0.500000 0.500000 0.251795 O\n0.000000 0.000000 0.751795 O\n0.500000 0.500000 0.748205 O\n0.000000 0.000000 0.248205 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"H",
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"O"
],
"chemical_system": "Cl-Cu-H-K-O",
"density": 2.40177715267503,
"density_atomic": 0.05883562340731736,
"volume": 441.9091443971407,
"volume_molar": 10.235534887272102,
"formula_full": "K4 Cu2 H8 Cl8 O4",
"formula_reduced": "K2CuH4(Cl2O)2",
"formula_anonymous": "AB2C2D4E4",
"energy": -112.47134103,
"energy_per_atom": -4.325820808846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -104.81134102999998,
"band_gap": 0.6993,
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"is_magnetic": true,
"total_magnetization": 2.0007334,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.512000Z",
"spacegroup": 136
}
]
}