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{
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"structure_string": "Zr4 Cr4 Cu4 S16\n1.0\n3.557704 0.000000 0.000000\n0.000000 11.163547 0.000000\n0.000000 0.000000 12.807446\nZr Cr Cu S\n4 4 4 16\ndirect\n0.500000 0.940342 0.867320 Zr\n0.500000 0.440342 0.132680 Zr\n0.500000 0.910641 0.338710 Zr\n0.500000 0.410641 0.661290 Zr\n0.000000 0.056013 0.636939 Cr\n0.000000 0.556013 0.363061 Cr\n0.000000 0.086226 0.157492 Cr\n0.000000 0.586226 0.842508 Cr\n0.500000 0.753651 0.092055 Cu\n0.000000 0.247804 0.404911 Cu\n0.000000 0.747804 0.595089 Cu\n0.500000 0.253651 0.907945 Cu\n0.000000 0.969733 0.466247 S\n0.500000 0.041631 0.042573 S\n0.500000 0.541631 0.957427 S\n0.000000 0.469733 0.533753 S\n0.500000 0.908168 0.669500 S\n0.000000 0.099377 0.819396 S\n0.000000 0.599377 0.180604 S\n0.500000 0.408168 0.330500 S\n0.000000 0.875057 0.196167 S\n0.500000 0.132684 0.281432 S\n0.500000 0.632684 0.718568 S\n0.000000 0.375057 0.803833 S\n0.000000 0.785333 0.926515 S\n0.500000 0.193341 0.585436 S\n0.500000 0.693341 0.414564 S\n0.000000 0.285333 0.073485 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-S-Zr",
"density": 4.374749396671934,
"density_atomic": 0.05504571036677889,
"volume": 508.66815621837304,
"volume_molar": 10.940254417416826,
"formula_full": "Zr4 Cr4 Cu4 S16",
"formula_reduced": "ZrCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -184.05629565,
"energy_per_atom": -6.573439130357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.00829565,
"band_gap": 0.4518999999999993,
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"is_magnetic": true,
"total_magnetization": 12.010854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.675000Z",
"spacegroup": 26
},
{
"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,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.60609325,
"band_gap": 0.9079999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0043924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.700000Z",
"spacegroup": 62
}
]
}