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{
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{
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{
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{
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"structure_string": "Nb2 Cu1 S4\n1.0\n1.802112 -3.121350 0.000000\n1.802112 3.121350 0.000000\n0.000000 0.000000 12.755240\nNb Cu S\n2 1 4\ndirect\n0.333333 0.666667 0.281090 Nb\n0.666667 0.333333 0.718910 Nb\n0.000000 0.000000 0.000000 Cu\n0.333333 0.666667 0.101632 S\n0.666667 0.333333 0.898368 S\n0.333333 0.666667 0.624047 S\n0.666667 0.333333 0.375953 S\n",
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{
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{
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"structure_string": "Li3 B3 Pt9\n1.0\n4.668089 -8.085367 0.000000\n4.668089 8.085367 0.000000\n0.000000 0.000000 2.805862\nLi B Pt\n3 3 9\ndirect\n0.000000 0.362294 0.000000 Li\n0.637706 0.637706 0.000000 Li\n0.362294 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 B\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.681656 0.165334 0.500000 Pt\n0.483678 0.318344 0.500000 Pt\n0.834666 0.516322 0.500000 Pt\n0.165334 0.681656 0.500000 Pt\n0.318344 0.483678 0.500000 Pt\n0.516322 0.834666 0.500000 Pt\n0.000000 0.822662 0.000000 Pt\n0.177338 0.177338 0.000000 Pt\n0.822662 0.000000 0.000000 Pt\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"B",
"Pt"
],
"chemical_system": "B-Li-Pt",
"density": 14.182584408728525,
"density_atomic": 0.07082002746205684,
"volume": 211.80449284683675,
"volume_molar": 8.503443130160427,
"formula_full": "Li3 B3 Pt9",
"formula_reduced": "LiBPt3",
"formula_anonymous": "ABC3",
"energy": -88.09722545,
"energy_per_atom": -5.873148363333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.09722545,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015086,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.059000Z",
"spacegroup": 189
},
{
"id": "mp-1215171",
"created_at": "2022-09-04T14:45:29.271866Z",
"structure_string": "Zr1 W2\n1.0\n-1.623545 -1.675989 1.675989\n-1.623545 1.675989 -1.675989\n1.623545 -4.930650 -4.930650\nZr W\n1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.674909 0.674909 0.349817 W\n0.325091 0.325091 0.650183 W\n",
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"elements": [
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],
"chemical_system": "W-Zr",
"density": 14.199442045128244,
"density_atomic": 0.055901259569828554,
"volume": 53.66605373627721,
"volume_molar": 10.772817654452844,
"formula_full": "Zr1 W2",
"formula_reduced": "ZrW2",
"formula_anonymous": "AB2",
"energy": -34.10541988,
"energy_per_atom": -11.368473293333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.10541988,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013771,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.755000Z",
"spacegroup": 69
}
]
}