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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\n7.037186 0.000000 0.000000\n0.000000 7.083518 0.000000\n0.000000 0.000000 12.132924\nZr Cr Cu S\n4 4 4 16\ndirect\n0.992066 0.750000 0.319971 Zr\n0.007934 0.250000 0.680029 Zr\n0.507934 0.250000 0.819971 Zr\n0.492066 0.750000 0.180029 Zr\n0.135658 0.250000 0.931196 Cr\n0.864341 0.750000 0.068804 Cr\n0.364341 0.750000 0.431196 Cr\n0.635659 0.250000 0.568804 Cr\n0.214814 0.250000 0.399667 Cu\n0.785186 0.750000 0.600333 Cu\n0.285186 0.750000 0.899667 Cu\n0.714814 0.250000 0.100333 Cu\n0.212545 0.480360 0.806925 S\n0.787455 0.519640 0.193075 S\n0.287455 0.519640 0.306925 S\n0.712545 0.480360 0.693075 S\n0.712545 0.019640 0.693075 S\n0.287455 0.980360 0.306925 S\n0.787455 0.980360 0.193075 S\n0.212545 0.019640 0.806925 S\n0.905972 0.250000 0.472473 S\n0.094028 0.750000 0.527527 S\n0.594028 0.750000 0.972473 S\n0.405972 0.250000 0.027527 S\n0.177082 0.750000 0.078452 S\n0.822918 0.250000 0.921548 S\n0.322918 0.250000 0.578452 S\n0.677082 0.750000 0.421548 S\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\n6.089321 0.000000 0.000000\n0.000000 7.116294 0.000000\n0.000000 0.000000 12.415917\nZr Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.250000 0.250000 Zr\n0.500000 0.750000 0.750000 Zr\n0.500000 0.750000 0.250000 Zr\n0.500000 0.250000 0.750000 Zr\n0.995956 0.000000 0.243284 Cr\n0.995956 0.000000 0.756716 Cr\n0.004044 0.500000 0.256716 Cr\n0.004044 0.500000 0.743284 Cr\n0.361424 0.000000 0.000000 Cu\n0.638576 0.500000 0.500000 Cu\n0.029868 0.000000 0.500000 Cu\n0.970132 0.500000 0.000000 Cu\n0.850468 0.249112 0.366052 S\n0.850468 0.750888 0.633948 S\n0.149532 0.749112 0.133948 S\n0.149532 0.250888 0.866052 S\n0.149532 0.250888 0.133948 S\n0.149532 0.749112 0.866052 S\n0.850468 0.750888 0.366052 S\n0.850468 0.249112 0.633948 S\n0.669921 0.000000 0.129647 S\n0.669921 0.000000 0.870353 S\n0.330079 0.500000 0.370353 S\n0.330079 0.500000 0.629647 S\n0.308529 0.000000 0.363766 S\n0.308529 0.000000 0.636234 S\n0.691471 0.500000 0.136234 S\n0.691471 0.500000 0.863766 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
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"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.136053800093362,
"density_atomic": 0.052042299774829284,
"volume": 538.0238790589044,
"volume_molar": 11.571626899764066,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -186.36739095,
"energy_per_atom": -6.655978248214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.31939095,
"band_gap": 0.4735000000000005,
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"total_magnetization": 12.0040909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.077000Z",
"spacegroup": 59
},
{
"id": "mp-1239274",
"created_at": "2022-09-04T14:47:29.015882Z",
"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n3.567859 0.000000 0.000000\n0.000000 11.246141 0.000000\n0.000000 0.000000 12.846097\nZr Cr Cu S\n4 4 4 16\ndirect\n0.000000 0.800389 0.115986 Zr\n0.500000 0.199611 0.615986 Zr\n0.000000 0.832718 0.583524 Zr\n0.500000 0.167282 0.083524 Zr\n0.500000 0.688599 0.884651 Cr\n0.000000 0.311401 0.384651 Cr\n0.500000 0.652038 0.408723 Cr\n0.000000 0.347962 0.908723 Cr\n0.500000 0.469721 0.673895 Cu\n0.000000 0.985753 0.359248 Cu\n0.000000 0.530279 0.173895 Cu\n0.500000 0.014247 0.859248 Cu\n0.000000 0.684620 0.289717 S\n0.500000 0.775038 0.710458 S\n0.500000 0.315380 0.789717 S\n0.000000 0.224962 0.210458 S\n0.500000 0.645505 0.066688 S\n0.000000 0.838871 0.920537 S\n0.000000 0.354495 0.566688 S\n0.500000 0.161129 0.420537 S\n0.000000 0.618648 0.529483 S\n0.500000 0.872173 0.438538 S\n0.500000 0.381352 0.029483 S\n0.000000 0.127827 0.938538 S\n0.000000 0.553222 0.841109 S\n0.500000 0.951983 0.177443 S\n0.500000 0.446778 0.341109 S\n0.000000 0.048017 0.677443 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.317231392973292,
"density_atomic": 0.0543219844832164,
"volume": 515.4450866693028,
"volume_molar": 11.086010235617644,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -184.81033223,
"energy_per_atom": -6.600369008214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -176.76233223,
"band_gap": 0.4152999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0078758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.818000Z",
"spacegroup": 31
}
]
}