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{
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"structure_string": "Ta5 S8\n1.0\n1.635055 13.074559 0.000000\n-1.635055 13.074559 0.000000\n0.000000 1.159203 5.675765\nTa S\n5 8\ndirect\n0.374000 0.374000 0.632585 Ta\n0.872841 0.872841 0.123810 Ta\n0.626000 0.626000 0.367415 Ta\n0.127159 0.127159 0.876190 Ta\n0.000000 0.000000 0.000000 Ta\n0.937120 0.937120 0.737377 S\n0.437399 0.437399 0.241283 S\n0.562601 0.562601 0.758717 S\n0.062880 0.062880 0.262623 S\n0.686881 0.686881 0.648202 S\n0.187817 0.187817 0.149258 S\n0.812183 0.812183 0.850742 S\n0.313119 0.313119 0.351798 S\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Ta",
"S"
],
"chemical_system": "S-Ta",
"density": 7.946292065141011,
"density_atomic": 0.05357097316822901,
"volume": 242.66872955949634,
"volume_molar": 11.241424980443536,
"formula_full": "Ta5 S8",
"formula_reduced": "Ta5S8",
"formula_anonymous": "A5B8",
"energy": -110.04245797000002,
"energy_per_atom": -8.46480445923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.01845797,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0404228,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.965000Z",
"spacegroup": 12
},
{
"id": "mp-1984",
"created_at": "2022-09-04T14:43:09.461996Z",
"structure_string": "Ta2 S4\n1.0\n1.671059 -2.894360 0.000000\n1.671059 2.894360 0.000000\n0.000000 0.000000 13.760229\nTa S\n2 4\ndirect\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.333333 0.666667 0.136359 S\n0.666667 0.333333 0.636359 S\n0.666667 0.333333 0.863641 S\n0.333333 0.666667 0.363641 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ta",
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],
"chemical_system": "S-Ta",
"density": 6.114813551853877,
"density_atomic": 0.04507661149567471,
"volume": 133.10672210966268,
"volume_molar": 13.359790277443214,
"formula_full": "Ta2 S4",
"formula_reduced": "TaS2",
"formula_anonymous": "AB2",
"energy": -48.56412986,
"energy_per_atom": -8.094021643333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.55212986,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0252302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.785000Z",
"spacegroup": 194
}
]
}