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{
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{
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{
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"id": "mp-1239124",
"created_at": "2022-09-04T14:42:17.392626Z",
"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",
"nsites": 14,
"nelements": 4,
"elements": [
"Zr",
"Cr",
"Cu",
"S"
],
"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",
"energy": -94.40524771,
"energy_per_atom": -6.7432319792857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.38124771,
"band_gap": 0.1796999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0030802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.808000Z",
"spacegroup": 10
},
{
"id": "mp-726391",
"created_at": "2022-09-04T14:39:59.307842Z",
"structure_string": "Zr2 Cr2 Cu4 P6 O24\n1.0\n8.844923 0.000000 0.000000\n4.350577 7.728568 0.000000\n4.325846 2.625864 7.344553\nZr Cr Cu P O\n2 2 4 6 24\ndirect\n0.862295 0.425466 0.854947 Zr\n0.141685 0.579100 0.145102 Zr\n0.643032 0.074321 0.643572 Cr\n0.356309 0.925993 0.355384 Cr\n0.214988 0.106486 0.728974 Cu\n0.610756 0.480064 0.352204 Cu\n0.385413 0.520699 0.647581 Cu\n0.858567 0.976528 0.115325 Cu\n0.539152 0.239223 0.261269 P\n0.260535 0.241366 0.964930 P\n0.967447 0.237876 0.530369 P\n0.033077 0.763805 0.465407 P\n0.737341 0.761597 0.037112 P\n0.456270 0.757814 0.741295 P\n0.473378 0.945145 0.692834 O\n0.867932 0.929704 0.501284 O\n0.723483 0.237586 0.094126 O\n0.687691 0.929639 0.880026 O\n0.384744 0.417251 0.205754 O\n0.569763 0.250376 0.413950 O\n0.097139 0.245224 0.936771 O\n0.418633 0.254824 0.775382 O\n0.004590 0.582634 0.622432 O\n0.779274 0.242224 0.559380 O\n0.051949 0.759109 0.283269 O\n0.799622 0.578230 0.007574 O\n0.205716 0.421802 0.995073 O\n0.961415 0.241250 0.710112 O\n0.218856 0.757190 0.447301 O\n0.995356 0.417833 0.374622 O\n0.579715 0.745882 0.224914 O\n0.900164 0.763904 0.063029 O\n0.432837 0.747713 0.584449 O\n0.625271 0.594643 0.785919 O\n0.309018 0.069665 0.120269 O\n0.282376 0.745225 0.908687 O\n0.128732 0.068854 0.496881 O\n0.505077 0.064956 0.313091 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Zr",
"Cr",
"Cu",
"P",
"O"
],
"chemical_system": "Cr-Cu-O-P-Zr",
"density": 3.6727433031619365,
"density_atomic": 0.07568767045472301,
"volume": 502.0632788894185,
"volume_molar": 7.956567726050564,
"formula_full": "Zr2 Cr2 Cu4 P6 O24",
"formula_reduced": "ZrCrCu2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -299.45425087,
"energy_per_atom": -7.880375022894737,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.96825087,
"band_gap": 0.9956,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9986287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 1
}
]
}