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{
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{
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{
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"structure_string": "Li2 Co1 Sb1\n1.0\n0.000000 3.136206 3.136206\n3.136206 0.000000 3.136206\n3.136206 3.136206 0.000000\nLi Co Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Sb\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.011813 0.000000 0.000000\n-0.110166 5.005487 0.000000\n-0.361351 -0.927409 19.372945\nLi Mn Co O\n9 2 5 16\ndirect\n0.998024 0.375377 0.127522 Li\n0.505319 0.620678 0.379541 Li\n0.000905 0.870610 0.620129 Li\n0.501990 0.124457 0.872519 Li\n0.498010 0.875543 0.127481 Li\n0.999095 0.129390 0.379871 Li\n0.494681 0.379322 0.620459 Li\n0.001976 0.624623 0.872478 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500219 0.249999 0.251582 Co\n0.499781 0.750001 0.748418 Co\n0.000363 0.750286 0.251175 Co\n0.500000 0.000000 0.500000 Co\n0.999637 0.249714 0.748825 Co\n0.456183 0.194188 0.058820 O\n0.007361 0.444652 0.309682 O\n0.498142 0.723746 0.555485 O\n0.007264 0.943613 0.807234 O\n0.956188 0.694186 0.058914 O\n0.507374 0.941316 0.307742 O\n0.012575 0.164981 0.552985 O\n0.507006 0.445211 0.807022 O\n0.492994 0.554789 0.192978 O\n0.987425 0.835019 0.447015 O\n0.492626 0.058684 0.692258 O\n0.043812 0.305814 0.941086 O\n0.992736 0.056387 0.192766 O\n0.501858 0.276254 0.444515 O\n0.992639 0.555348 0.690318 O\n0.543817 0.805812 0.941180 O\n",
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"created_at": "2022-09-04T14:43:46.533693Z",
"structure_string": "Fe8 S10\n1.0\n-0.120379 7.887002 0.229861\n0.291197 -0.169225 10.063420\n7.888703 0.131885 -0.390317\nFe S\n8 10\ndirect\n0.096647 0.996191 0.292742 Fe\n0.204666 0.994885 0.595434 Fe\n0.294013 0.004407 0.900478 Fe\n0.401795 0.005803 0.203116 Fe\n0.903016 0.996317 0.706997 Fe\n0.794738 0.994893 0.404014 Fe\n0.706052 0.004374 0.099950 Fe\n0.597987 0.005584 0.797342 Fe\n0.997677 0.118506 0.502932 S\n0.201111 0.125361 0.108110 S\n0.297941 0.876178 0.386213 S\n0.391168 0.122954 0.704217 S\n0.501975 0.881771 0.996940 S\n0.893467 0.873569 0.203016 S\n0.795042 0.125115 0.898859 S\n0.705418 0.876180 0.607125 S\n0.605448 0.123881 0.301438 S\n0.109837 0.874031 0.791077 S\n",
"nsites": 18,
"nelements": 2,
"elements": [
"Fe",
"S"
],
"chemical_system": "Fe-S",
"density": 2.0308057111291875,
"density_atomic": 0.028685625852080114,
"volume": 627.4919743016429,
"volume_molar": 20.993583305637756,
"formula_full": "Fe8 S10",
"formula_reduced": "Fe4S5",
"formula_anonymous": "A4B5",
"energy": -122.18901108,
"energy_per_atom": -6.788278393333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.15901108,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.022276,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.608000Z",
"spacegroup": 75
},
{
"id": "mp-1239216",
"created_at": "2022-09-04T14:43:46.573800Z",
"structure_string": "Hf2 Cr2 Cu2 S8\n1.0\n-3.531948 -6.117481 -0.000066\n-5.253836 3.033278 0.127535\n0.108168 -0.062550 -5.943720\nHf Cr Cu S\n2 2 2 8\ndirect\n0.238221 0.500002 0.500021 Hf\n0.514124 0.000011 0.500022 Hf\n0.748542 0.499998 0.500015 Cr\n0.001794 0.999937 0.500030 Cr\n0.994242 0.000018 0.999965 Cu\n0.504822 0.000023 0.999991 Cu\n0.986381 0.314174 0.266770 S\n0.505517 0.329769 0.254368 S\n0.244334 0.831367 0.249572 S\n0.762904 0.816252 0.256941 S\n0.244321 0.168628 0.750406 S\n0.762901 0.183743 0.743043 S\n0.505515 0.670230 0.745646 S\n0.986383 0.685849 0.733209 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Hf",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Hf-S",
"density": 5.50856081777107,
"density_atomic": 0.05498878631348174,
"volume": 254.59736318216548,
"volume_molar": 10.951579701484587,
"formula_full": "Hf2 Cr2 Cu2 S8",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -97.48643884,
"energy_per_atom": -6.9633170600000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.46243884,
"band_gap": 0.4232000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0008941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.972000Z",
"spacegroup": 3
}
]
}