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{
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{
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{
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{
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{
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{
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"energy_uncorrected": -352.47079906,
"band_gap": 0.0906000000000002,
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"updated_at": "2021-11-28T01:36:08.434000Z",
"spacegroup": 29
},
{
"id": "mp-1239125",
"created_at": "2022-09-04T14:42:39.665664Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.541349 -6.133854 -0.000102\n-5.255953 3.034545 0.134033\n0.113430 -0.065630 -5.967301\nZr Cr Cu S\n2 2 2 8\ndirect\n0.764101 0.499996 0.499985 Zr\n0.483719 0.999995 0.499993 Zr\n0.249086 0.500043 0.499987 Cr\n0.999628 0.999977 0.500032 Cr\n0.005514 0.000015 0.999996 Cu\n0.495882 0.000007 0.999975 Cu\n0.015921 0.312276 0.264577 S\n0.491687 0.332864 0.252566 S\n0.235151 0.813589 0.254565 S\n0.758306 0.833903 0.246365 S\n0.235148 0.186412 0.745433 S\n0.758283 0.166091 0.753637 S\n0.491679 0.667138 0.747429 S\n0.015896 0.687693 0.735460 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.339774526886309,
"density_atomic": 0.05460563566128834,
"volume": 256.3837931828169,
"volume_molar": 11.02842350806894,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -94.29002662,
"energy_per_atom": -6.735001901428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -90.26602662,
"band_gap": 0.2759999999999998,
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"updated_at": "2021-11-28T01:35:50.966000Z",
"spacegroup": 3
},
{
"id": "mp-1239134",
"created_at": "2022-09-04T14:41:50.168662Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.536533 0.000000 0.000000\n0.000000 3.557981 0.000000\n0.000000 0.000000 12.653777\nZr Cr Cu S\n4 4 4 16\ndirect\n0.149478 0.250000 0.674652 Zr\n0.850522 0.750000 0.325348 Zr\n0.350522 0.750000 0.174652 Zr\n0.649478 0.250000 0.825348 Zr\n0.110165 0.250000 0.064866 Cr\n0.889835 0.750000 0.935134 Cr\n0.389835 0.750000 0.564866 Cr\n0.610165 0.250000 0.435134 Cr\n0.109377 0.750000 0.485982 Cu\n0.890623 0.250000 0.514018 Cu\n0.390623 0.250000 0.985982 Cu\n0.609377 0.750000 0.014018 Cu\n0.994050 0.750000 0.630906 S\n0.005950 0.250000 0.369094 S\n0.505950 0.250000 0.130906 S\n0.494050 0.750000 0.869094 S\n0.020593 0.250000 0.889147 S\n0.979407 0.750000 0.110853 S\n0.479407 0.750000 0.389147 S\n0.520593 0.250000 0.610853 S\n0.215135 0.250000 0.235735 S\n0.784865 0.750000 0.764265 S\n0.284865 0.750000 0.735735 S\n0.715135 0.250000 0.264265 S\n0.242972 0.750000 0.001858 S\n0.757028 0.250000 0.998142 S\n0.257028 0.250000 0.501858 S\n0.742972 0.750000 0.498142 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.284386249317552,
"density_atomic": 0.05390870726418199,
"volume": 519.396613663629,
"volume_molar": 11.170998277677546,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -186.65409325,
"energy_per_atom": -6.666217616071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -178.60609325,
"band_gap": 0.9079999999999996,
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"is_magnetic": true,
"total_magnetization": 12.0043924,
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"updated_at": "2021-11-28T01:35:34.700000Z",
"spacegroup": 62
}
]
}