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{
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{
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{
"id": "mp-1195946",
"created_at": "2022-09-04T14:45:54.064221Z",
"structure_string": "Cu28 Se8 Cl24 O32\n1.0\n14.637628 0.000000 0.000000\n0.000000 10.585288 0.000000\n0.000000 4.462792 10.177238\nCu Se Cl O\n28 8 24 32\ndirect\n0.623261 0.483092 0.741973 Cu\n0.123261 0.016908 0.258027 Cu\n0.376739 0.516908 0.258027 Cu\n0.876739 0.983092 0.741973 Cu\n0.712896 0.478921 0.999739 Cu\n0.212896 0.021079 0.000261 Cu\n0.287104 0.521079 0.000261 Cu\n0.787104 0.978921 0.999739 Cu\n0.827618 0.317931 0.865386 Cu\n0.327618 0.182069 0.134614 Cu\n0.172382 0.682069 0.134614 Cu\n0.672382 0.817931 0.865386 Cu\n0.803092 0.628857 0.696571 Cu\n0.303092 0.871143 0.303429 Cu\n0.196908 0.371143 0.303429 Cu\n0.696908 0.128857 0.696571 Cu\n0.562605 0.321014 0.346194 Cu\n0.062605 0.178986 0.653806 Cu\n0.437395 0.678986 0.653806 Cu\n0.937395 0.821014 0.346194 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.562976 0.649118 0.210195 Cu\n0.062976 0.850882 0.789805 Cu\n0.437024 0.350882 0.789805 Cu\n0.937024 0.149118 0.210195 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.624131 0.194921 0.000835 Se\n0.124131 0.305079 0.999165 Se\n0.375869 0.805079 0.999165 Se\n0.875869 0.694921 0.000835 Se\n0.368445 0.233682 0.532105 Se\n0.868445 0.266318 0.467895 Se\n0.631555 0.766318 0.467895 Se\n0.131555 0.733682 0.532105 Se\n0.675680 0.479719 0.214041 Cl\n0.175680 0.020281 0.785959 Cl\n0.324320 0.520281 0.785959 Cl\n0.824320 0.979719 0.214041 Cl\n0.878081 0.349671 0.086506 Cl\n0.378081 0.150329 0.913494 Cl\n0.121919 0.650329 0.913494 Cl\n0.621919 0.849671 0.086506 Cl\n0.629593 0.113599 0.385823 Cl\n0.129593 0.386401 0.614177 Cl\n0.370407 0.886401 0.614177 Cl\n0.870407 0.613599 0.385823 Cl\n0.841805 0.842108 0.567711 Cl\n0.341805 0.657892 0.432289 Cl\n0.158195 0.157892 0.432289 Cl\n0.658195 0.342108 0.567711 Cl\n0.930021 0.498806 0.748773 Cl\n0.430021 0.001194 0.251227 Cl\n0.069979 0.501194 0.251227 Cl\n0.569979 0.998806 0.748773 Cl\n0.571103 0.651171 0.886170 Cl\n0.071103 0.848829 0.113830 Cl\n0.428897 0.348829 0.113830 Cl\n0.928897 0.151171 0.886170 Cl\n0.498314 0.485252 0.331660 O\n0.998314 0.014748 0.668340 O\n0.501686 0.514748 0.668340 O\n0.001686 0.985252 0.331660 O\n0.740525 0.468058 0.827796 O\n0.240525 0.031942 0.172204 O\n0.259475 0.531942 0.172204 O\n0.759475 0.968058 0.827796 O\n0.656563 0.300199 0.073670 O\n0.156563 0.199801 0.926330 O\n0.343437 0.699801 0.926330 O\n0.843437 0.800199 0.073670 O\n0.729687 0.166878 0.931234 O\n0.229687 0.333122 0.068766 O\n0.270313 0.833122 0.068766 O\n0.770313 0.666878 0.931234 O\n0.571430 0.307832 0.854456 O\n0.071430 0.192168 0.145544 O\n0.428570 0.692168 0.145544 O\n0.928570 0.807832 0.854456 O\n0.420246 0.340438 0.594303 O\n0.920246 0.159562 0.405697 O\n0.579754 0.659562 0.405697 O\n0.079754 0.840438 0.594303 O\n0.462386 0.188148 0.458851 O\n0.962386 0.311852 0.541149 O\n0.537614 0.811852 0.541149 O\n0.037614 0.688148 0.458851 O\n0.319611 0.353902 0.386685 O\n0.819611 0.146098 0.613315 O\n0.680389 0.646098 0.613315 O\n0.180389 0.853902 0.386685 O\n",
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{
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"id": "mp-1027334",
"created_at": "2022-09-04T14:45:54.068423Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.699195 -2.943092 0.000000\n1.699195 2.943092 0.000000\n0.000000 0.000000 40.197223\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.327195 Te\n0.333333 0.666667 0.423658 Te\n0.333333 0.666667 0.517409 Te\n0.000000 0.000000 0.233883 Te\n0.000000 0.000000 0.093907 Mo\n0.333333 0.666667 0.280523 Mo\n0.333333 0.666667 0.657951 Mo\n0.000000 0.000000 0.470545 W\n0.000000 0.000000 0.698999 Se\n0.000000 0.000000 0.616847 Se\n0.333333 0.666667 0.056510 S\n0.333333 0.666667 0.131320 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.973271332188525,
"density_atomic": 0.029847512280899925,
"volume": 402.04355683200646,
"volume_molar": 20.176357424111693,
"formula_full": "Te4 Mo3 W1 Se2 S2",
"formula_reduced": "Te4Mo3W(SeS)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -81.97539942,
"energy_per_atom": -6.8312832850000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.33739942,
"band_gap": 1.8111,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.804000Z",
"spacegroup": 156
}
]
}