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{
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{
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{
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{
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"structure_string": "Tb1 Cu1 Si1\n1.0\n2.036843 -3.527915 0.000000\n2.036843 3.527915 0.000000\n0.000000 0.000000 3.977090\nTb Cu Si\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 Si\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Tb",
"Cu",
"Si"
],
"chemical_system": "Cu-Si-Tb",
"density": 7.2792107856693455,
"density_atomic": 0.05248680926683097,
"volume": 57.15721801164716,
"volume_molar": 11.473627077204885,
"formula_full": "Tb1 Cu1 Si1",
"formula_reduced": "TbCuSi",
"formula_anonymous": "ABC",
"energy": -15.991984300000002,
"energy_per_atom": -5.330661433333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.0629843,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.445000Z",
"spacegroup": 187
},
{
"id": "mp-1219327",
"created_at": "2022-09-04T14:46:58.336872Z",
"structure_string": "Si5 Ge1 W10\n1.0\n0.000000 0.000000 5.013323\n-4.856385 4.856385 2.506661\n-4.856385 -4.856385 -2.506661\nSi Ge W\n5 1 10\ndirect\n0.331341 0.500000 0.162683 Si\n0.668659 0.500000 0.837317 Si\n0.831341 0.837317 0.500000 Si\n0.168659 0.162683 0.500000 Si\n0.250000 0.000000 0.000000 Si\n0.750000 0.000000 0.000000 Ge\n0.421989 0.847818 0.697422 W\n0.572385 0.152182 0.302578 W\n0.927615 0.302578 0.152182 W\n0.078011 0.697422 0.847818 W\n0.724567 0.697422 0.152182 W\n0.269807 0.302578 0.847818 W\n0.775433 0.152182 0.697422 W\n0.230193 0.847818 0.302578 W\n0.250000 0.500000 0.500000 W\n0.750000 0.500000 0.500000 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Si",
"Ge",
"W"
],
"chemical_system": "Ge-Si-W",
"density": 14.405616151467093,
"density_atomic": 0.06766094864570395,
"volume": 236.47318461024713,
"volume_molar": 8.900467523052336,
"formula_full": "Si5 Ge1 W10",
"formula_reduced": "Si5GeW10",
"formula_anonymous": "AB5C10",
"energy": -162.95439393,
"energy_per_atom": -10.184649620625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.95439393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.689000Z",
"spacegroup": 97
}
]
}