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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": "Zr4 Cr4 Co4\n1.0\n2.499964 -4.183492 0.000000\n2.499964 4.183492 0.000000\n0.000000 0.000000 8.312249\nZr Cr Co\n4 4 4\ndirect\n0.669877 0.330123 0.316425 Zr\n0.335800 0.664200 0.189356 Zr\n0.335800 0.664200 0.810644 Zr\n0.669877 0.330123 0.683575 Zr\n0.159002 0.840998 0.500000 Cr\n0.338154 0.165866 0.000000 Cr\n0.834134 0.661846 0.000000 Cr\n0.829871 0.170129 0.000000 Cr\n0.006013 0.993987 0.256620 Co\n0.006013 0.993987 0.743380 Co\n0.654550 0.838621 0.500000 Co\n0.161379 0.345450 0.500000 Co\n",
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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": "Zr4 Cr4 Cu4 S16\n1.0\n6.941699 0.000000 0.000000\n0.000000 7.196391 0.000000\n0.000000 0.000000 12.410583\nZr Cr Cu S\n4 4 4 16\ndirect\n0.073985 0.250000 0.023446 Zr\n0.926015 0.750000 0.976554 Zr\n0.426015 0.750000 0.523446 Zr\n0.573985 0.250000 0.476554 Zr\n0.003878 0.750000 0.229505 Cr\n0.996122 0.250000 0.770495 Cr\n0.496122 0.250000 0.729505 Cr\n0.503878 0.750000 0.270495 Cr\n0.176741 0.250000 0.379359 Cu\n0.823259 0.750000 0.620641 Cu\n0.323259 0.750000 0.879359 Cu\n0.676741 0.250000 0.120641 Cu\n0.126079 0.498126 0.871970 S\n0.873921 0.501874 0.128030 S\n0.373921 0.501874 0.371970 S\n0.626079 0.498126 0.628030 S\n0.626079 0.001874 0.628030 S\n0.373921 0.998126 0.371970 S\n0.873921 0.998126 0.128030 S\n0.126079 0.001874 0.871970 S\n0.866798 0.250000 0.392109 S\n0.133202 0.750000 0.607891 S\n0.633202 0.750000 0.892109 S\n0.366798 0.250000 0.107891 S\n0.287146 0.750000 0.135024 S\n0.712854 0.250000 0.864976 S\n0.212854 0.250000 0.635024 S\n0.787146 0.750000 0.364976 S\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:00.436000Z",
"spacegroup": 62
},
{
"id": "mp-1239133",
"created_at": "2022-09-04T14:47:18.520881Z",
"structure_string": "Zr2 Cr2 Cu2 S8\n1.0\n-3.613521 3.624790 5.111258\n3.613521 -3.624790 5.111258\n3.613521 3.624790 -5.111258\nZr Cr Cu S\n2 2 2 8\ndirect\n0.988849 0.229764 0.740915 Zr\n0.011151 0.752065 0.240915 Zr\n0.500000 0.749766 0.249766 Cr\n0.000000 0.749766 0.749766 Cr\n0.375217 0.388198 0.512981 Cu\n0.624783 0.137764 0.012981 Cu\n0.240730 0.979253 0.742452 S\n0.736802 0.979253 0.238523 S\n0.753295 0.526343 0.273048 S\n0.742926 0.976989 0.734063 S\n0.759270 0.501722 0.738523 S\n0.246705 0.519753 0.773048 S\n0.257074 0.991136 0.234063 S\n0.263198 0.501722 0.242452 S\n",
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"elements": [
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],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.154861068305127,
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"volume": 267.7942382355407,
"volume_molar": 11.519247124081431,
"formula_full": "Zr2 Cr2 Cu2 S8",
"formula_reduced": "ZrCrCuS4",
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"energy_uncorrected": -89.56443427,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:05.549000Z",
"spacegroup": 46
},
{
"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,
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"elements": [
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"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",
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"updated_at": "2021-11-28T01:36:53.190000Z",
"spacegroup": 10
}
]
}