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{
"id": "mp-11363",
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{
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{
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"structure_string": "Ti1 Cu4 S4\n1.0\n-2.721235 2.721235 5.305449\n2.721235 -2.721235 5.305449\n2.721235 2.721235 -5.305449\nTi Cu S\n1 4 4\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.258148 0.258148 0.000000 Cu\n0.741852 0.741852 0.000000 Cu\n0.881210 0.881210 0.511585 S\n0.118790 0.630375 0.000000 S\n0.630375 0.118790 0.000000 S\n0.369625 0.369625 0.488415 S\n",
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{
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"structure_string": "Li3 Mn4 P6 O24\n1.0\n3.874473 2.651017 6.911062\n-4.296920 7.348743 -0.262017\n-0.382057 -4.765705 6.984287\nLi Mn P O\n3 4 6 24\ndirect\n0.012611 0.492756 0.979723 Li\n0.753034 0.640249 0.489444 Li\n0.486573 0.015813 0.015176 Li\n0.359289 0.856452 0.717176 Mn\n0.140956 0.649182 0.285010 Mn\n0.863023 0.353448 0.718120 Mn\n0.635290 0.145539 0.283570 Mn\n0.747438 0.971292 0.512693 P\n0.455407 0.528509 0.785037 P\n0.038053 0.251132 0.218468 P\n0.955123 0.751490 0.791089 P\n0.553970 0.462495 0.209846 P\n0.253693 0.034444 0.487775 P\n0.127388 0.795714 0.799980 O\n0.320504 0.978246 0.595756 O\n0.188330 0.884818 0.356914 O\n0.258187 0.552036 0.973429 O\n0.589043 0.937144 0.678474 O\n0.458423 0.719513 0.804002 O\n0.031834 0.434564 0.213898 O\n0.761970 0.919013 0.979609 O\n0.004376 0.297442 0.433341 O\n0.090826 0.230956 0.675684 O\n0.377198 0.526874 0.216356 O\n0.553579 0.603696 0.409405 O\n0.472455 0.376486 0.573917 O\n0.622054 0.477113 0.798036 O\n0.909368 0.769618 0.328704 O\n0.972195 0.707779 0.581096 O\n0.233249 0.096858 0.036208 O\n0.942296 0.579817 0.811866 O\n0.553530 0.265483 0.178024 O\n0.418027 0.054602 0.311547 O\n0.747783 0.438278 0.018402 O\n0.808523 0.120790 0.645862 O\n0.687047 0.018131 0.393953 O\n0.870522 0.201134 0.194795 O\n",
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{
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{
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{
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"total_magnetization": 9.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.915000Z",
"spacegroup": 216
},
{
"id": "mp-1097024",
"created_at": "2022-09-04T14:46:39.961598Z",
"structure_string": "Li2 Co4 S8\n1.0\n0.000000 4.807041 4.807041\n4.807041 0.000000 4.807041\n4.807041 4.807041 0.000000\nLi Co S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.922704 0.359099 0.359099 S\n0.359099 0.359099 0.922704 S\n0.359099 0.359099 0.359099 S\n0.327296 0.890901 0.890901 S\n0.890901 0.327296 0.890901 S\n0.890901 0.890901 0.327296 S\n0.359099 0.922704 0.359099 S\n0.890901 0.890901 0.890901 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Co",
"S"
],
"chemical_system": "Co-Li-S",
"density": 3.783134698009645,
"density_atomic": 0.06301799205077012,
"volume": 222.1587763177375,
"volume_molar": 9.556224443248356,
"formula_full": "Li2 Co4 S8",
"formula_reduced": "Li(CoS2)2",
"formula_anonymous": "AB2C4",
"energy": -76.98118123,
"energy_per_atom": -5.498655802142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.95718123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.174366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.147000Z",
"spacegroup": 227
}
]
}