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"id": "mp-1233892",
"created_at": "2022-09-04T14:39:32.438815Z",
"structure_string": "Mg1 Zn4 Sn4 O8\n1.0\n3.304157 -0.296145 0.681926\n0.713743 9.174132 0.878981\n-0.198036 0.492735 9.481261\nMg Zn Sn O\n1 4 4 8\ndirect\n0.617675 0.533569 0.292649 Mg\n0.575464 0.998926 0.340731 Zn\n0.389034 0.972003 0.710569 Zn\n0.194278 0.804883 0.122881 Zn\n0.797075 0.203940 0.879837 Zn\n0.968814 0.279533 0.534011 Sn\n0.167369 0.279457 0.139590 Sn\n0.811512 0.660802 0.888200 Sn\n0.002323 0.715219 0.505720 Sn\n0.477480 0.858610 0.547354 O\n0.277593 0.294379 0.916065 O\n0.700216 0.682403 0.115585 O\n0.513832 0.176084 0.446098 O\n0.882074 0.088330 0.719304 O\n0.672933 0.136332 0.133541 O\n0.097024 0.886157 0.303423 O\n0.305720 0.815584 0.894342 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn-Zn",
"density": 5.097802396918824,
"density_atomic": 0.058720589209728495,
"volume": 289.5066318098786,
"volume_molar": 10.25558639830931,
"formula_full": "Mg1 Zn4 Sn4 O8",
"formula_reduced": "MgZn4(SnO2)4",
"formula_anonymous": "AB4C4D8",
"energy": -87.79442809,
"energy_per_atom": -5.1643781229411765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.29842809,
"band_gap": 0.0141999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.220000Z",
"spacegroup": 1
},
{
"id": "mp-1239201",
"created_at": "2022-09-04T14:39:32.375863Z",
"structure_string": "Ta2 Cr6 Ag4 S16\n1.0\n6.507046 -0.031311 0.535070\n-0.093856 7.557896 1.129254\n-0.078226 -0.067681 12.341198\nTa Cr Ag S\n2 6 4 16\ndirect\n0.855866 0.294805 0.304117 Ta\n0.636916 0.449626 0.697387 Ta\n0.148633 0.704524 0.705330 Cr\n0.246136 0.884656 0.999600 Cr\n0.753856 0.108090 0.000379 Cr\n0.358657 0.555848 0.294294 Cr\n0.363071 0.046550 0.293726 Cr\n0.620093 0.945021 0.705504 Cr\n0.137265 0.198046 0.704093 Ag\n0.877931 0.800382 0.296912 Ag\n0.250705 0.377357 0.000163 Ag\n0.747912 0.631377 0.000167 Ag\n0.116160 0.676186 0.884347 S\n0.874717 0.325359 0.118009 S\n0.085032 0.133742 0.906940 S\n0.915155 0.867324 0.093416 S\n0.226675 0.783266 0.367032 S\n0.784135 0.215439 0.626382 S\n0.190946 0.284582 0.363597 S\n0.820275 0.718303 0.639372 S\n0.319351 0.946584 0.631521 S\n0.675257 0.042830 0.375070 S\n0.318258 0.484496 0.627520 S\n0.674583 0.522151 0.370005 S\n0.418815 0.075627 0.107459 S\n0.581286 0.922927 0.891205 S\n0.379687 0.617952 0.112359 S\n0.622627 0.386950 0.884094 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ta",
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S-Ta",
"density": 4.422099914613362,
"density_atomic": 0.046073965989287764,
"volume": 607.71846744233,
"volume_molar": 13.07059340496139,
"formula_full": "Ta2 Cr6 Ag4 S16",
"formula_reduced": "TaCr3(AgS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -179.25204267,
"energy_per_atom": -6.4018586667857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.20404267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0009301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.666000Z",
"spacegroup": 1
}
]
}