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{
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{
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{
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{
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"structure_string": "Hf2 Ta2 N2 O6\n1.0\n5.128718 0.000000 0.000000\n0.000000 5.072272 0.000000\n0.000000 0.852611 5.235741\nHf Ta N O\n2 2 2 6\ndirect\n0.461142 0.281912 0.536705 Hf\n0.961142 0.718088 0.463295 Hf\n0.054144 0.287975 0.037390 Ta\n0.554144 0.712025 0.962610 Ta\n0.266347 0.552302 0.211581 N\n0.766347 0.447698 0.788419 N\n0.310823 0.060608 0.900344 O\n0.810823 0.939392 0.099656 O\n0.655754 0.924380 0.601050 O\n0.155754 0.075620 0.398950 O\n0.752690 0.446111 0.271239 O\n0.252690 0.553889 0.728761 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Hf",
"Ta",
"N",
"O"
],
"chemical_system": "Hf-N-O-Ta",
"density": 10.276097153730275,
"density_atomic": 0.08810321089555961,
"volume": 136.20388948395066,
"volume_molar": 6.835324954431956,
"formula_full": "Hf2 Ta2 N2 O6",
"formula_reduced": "HfTaNO3",
"formula_anonymous": "ABCD3",
"energy": -127.07800794,
"energy_per_atom": -10.589833995000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.23400794,
"band_gap": 2.8895,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003401,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.658000Z",
"spacegroup": 4
},
{
"id": "mp-1239157",
"created_at": "2022-09-04T14:47:01.452245Z",
"structure_string": "Nb1 Cr3 Cu2 S8\n1.0\n3.554521 5.966106 0.000000\n-3.554521 5.966106 0.000000\n0.000000 3.860444 5.787173\nNb Cr Cu S\n1 3 2 8\ndirect\n0.398792 0.601208 0.000000 Nb\n0.369252 0.630748 0.500000 Cr\n0.863282 0.631026 0.996132 Cr\n0.368974 0.136718 0.003868 Cr\n0.011747 0.242407 0.622801 Cu\n0.757593 0.988253 0.377199 Cu\n0.613403 0.868887 0.240028 S\n0.622021 0.382356 0.257621 S\n0.608974 0.885272 0.768441 S\n0.148122 0.875646 0.242051 S\n0.131113 0.386597 0.759972 S\n0.617644 0.377979 0.742379 S\n0.114728 0.391026 0.231559 S\n0.124354 0.851878 0.757949 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Nb",
"Cr",
"Cu",
"S"
],
"chemical_system": "Cr-Cu-Nb-S",
"density": 4.2790336672652565,
"density_atomic": 0.05703737436881743,
"volume": 245.4530937815023,
"volume_molar": 10.55823629092634,
"formula_full": "Nb1 Cr3 Cu2 S8",
"formula_reduced": "NbCr3(CuS4)2",
"formula_anonymous": "AB2C3D8",
"energy": -93.96373806,
"energy_per_atom": -6.711695575714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.93973806,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9526527,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.602000Z",
"spacegroup": 5
}
]
}