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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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"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.577691 -6.196807 -0.000097\n-5.265395 3.040001 0.139287\n0.126849 -0.073374 -5.951817\nZr Cr Cu S\n2 2 2 8\ndirect\n0.249999 0.499994 0.499997 Zr\n0.750002 0.499993 0.499998 Zr\n0.999976 0.000046 0.499954 Cr\n0.499996 0.999957 0.500073 Cr\n0.999998 0.999983 0.999997 Cu\n0.500002 0.999985 0.000022 Cu\n0.000005 0.308995 0.253219 S\n0.500008 0.308894 0.253265 S\n0.250046 0.840840 0.261740 S\n0.749972 0.840836 0.261746 S\n0.250037 0.159180 0.738273 S\n0.749965 0.159182 0.738273 S\n0.500000 0.691069 0.746742 S\n0.999995 0.691047 0.746702 S\n",
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"elements": [
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],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.299478838630003,
"density_atomic": 0.05409861123916394,
"volume": 258.7866800888392,
"volume_molar": 11.131784387914852,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:35:31.808000Z",
"spacegroup": 10
},
{
"id": "mp-1239224",
"created_at": "2022-09-04T14:40:10.074115Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n11.586541 0.000000 -0.027769\n0.000000 3.556520 0.000000\n-0.052836 0.000000 13.070204\nZr Cr Cu S\n4 4 4 16\ndirect\n0.387000 0.750000 0.569281 Zr\n0.841057 0.750000 0.341856 Zr\n0.347614 0.750000 0.159549 Zr\n0.662842 0.250000 0.841362 Zr\n0.113261 0.250000 0.058316 Cr\n0.893924 0.750000 0.939964 Cr\n0.608574 0.250000 0.439037 Cr\n0.148954 0.250000 0.664319 Cr\n0.069833 0.750000 0.467547 Cu\n0.908428 0.250000 0.519813 Cu\n0.396463 0.250000 0.978643 Cu\n0.601734 0.750000 0.019821 Cu\n0.009704 0.750000 0.631275 S\n0.000535 0.250000 0.359096 S\n0.504902 0.250000 0.126511 S\n0.502660 0.750000 0.867472 S\n0.019693 0.250000 0.893984 S\n0.986777 0.750000 0.104388 S\n0.481897 0.750000 0.384405 S\n0.535963 0.250000 0.616639 S\n0.217953 0.250000 0.226805 S\n0.792068 0.750000 0.773221 S\n0.265531 0.750000 0.728156 S\n0.707680 0.250000 0.276136 S\n0.248025 0.750000 0.991831 S\n0.759431 0.250000 0.008881 S\n0.241961 0.250000 0.503583 S\n0.745535 0.750000 0.508107 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Cu-S-Zr",
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"volume": 538.58867414859,
"volume_molar": 11.583774312373508,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
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"energy_uncorrected": -178.42286639,
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"updated_at": "2021-11-28T01:34:58.058000Z",
"spacegroup": 6
},
{
"id": "mp-1239275",
"created_at": "2022-09-04T14:45:12.325933Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n3.582813 0.000000 0.000000\n0.000000 6.058640 0.000000\n0.000000 0.044846 11.694199\nZr Cr Cu S\n2 2 2 8\ndirect\n0.000000 0.017857 0.244617 Zr\n0.000000 0.982143 0.755383 Zr\n0.500000 0.511954 0.742375 Cr\n0.500000 0.488046 0.257625 Cr\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.182430 0.117096 S\n0.500000 0.817570 0.882904 S\n0.000000 0.656056 0.623235 S\n0.000000 0.343944 0.376765 S\n0.000000 0.643838 0.138544 S\n0.000000 0.356162 0.861456 S\n0.500000 0.174092 0.626490 S\n0.500000 0.825908 0.373510 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.383166476228271,
"density_atomic": 0.05515161909008649,
"volume": 253.84567544847474,
"volume_molar": 10.919245634771364,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -94.29614771,
"energy_per_atom": -6.735439122142857,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 6.0012661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.190000Z",
"spacegroup": 10
}
]
}