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{
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{
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"structure_string": "Bi1 W18 O60\n1.0\n8.324163 -9.737908 0.000000\n8.324163 9.737908 0.000000\n-3.067594 0.000000 12.438183\nBi W O\n1 18 60\ndirect\n0.463713 0.463713 0.463713 Bi\n0.366198 0.145051 0.227564 W\n0.145051 0.227564 0.366198 W\n0.227564 0.366198 0.145051 W\n0.627805 0.850733 0.765642 W\n0.850733 0.765642 0.627805 W\n0.765642 0.627805 0.850733 W\n0.613752 0.312848 0.266887 W\n0.312848 0.266887 0.613752 W\n0.266887 0.613752 0.312848 W\n0.386346 0.687844 0.734944 W\n0.687844 0.734944 0.386346 W\n0.734944 0.386346 0.687844 W\n0.535976 0.184009 0.474280 W\n0.184009 0.474280 0.535976 W\n0.474280 0.535976 0.184009 W\n0.466337 0.817996 0.523308 W\n0.817996 0.523308 0.466337 W\n0.523308 0.466337 0.817996 W\n0.318739 0.027608 0.135670 O\n0.027608 0.135670 0.318739 O\n0.135670 0.318739 0.027608 O\n0.688150 0.964756 0.859696 O\n0.964756 0.859696 0.688150 O\n0.859696 0.688150 0.964756 O\n0.640308 0.224089 0.380063 O\n0.224089 0.380063 0.640308 O\n0.380063 0.640308 0.224089 O\n0.362761 0.776398 0.619447 O\n0.776398 0.619447 0.362761 O\n0.619447 0.362761 0.776398 O\n0.505190 0.194678 0.187796 O\n0.194678 0.187796 0.505190 O\n0.187796 0.505190 0.194678 O\n0.491623 0.811004 0.815178 O\n0.811004 0.815178 0.491623 O\n0.815178 0.491623 0.811004 O\n0.598993 0.090900 0.531712 O\n0.090900 0.531712 0.598993 O\n0.531712 0.598993 0.090900 O\n0.398896 0.907876 0.464900 O\n0.907876 0.464900 0.398896 O\n0.464900 0.398896 0.907876 O\n0.721207 0.295763 0.203343 O\n0.295763 0.203343 0.721207 O\n0.203343 0.721207 0.295763 O\n0.277262 0.706772 0.795512 O\n0.706772 0.795512 0.277262 O\n0.795512 0.277262 0.706772 O\n0.446079 0.094702 0.347739 O\n0.094702 0.347739 0.446079 O\n0.347739 0.446079 0.094702 O\n0.553611 0.912760 0.650472 O\n0.912760 0.650472 0.553611 O\n0.650472 0.553611 0.912760 O\n0.615229 0.319578 0.567961 O\n0.319578 0.567961 0.615229 O\n0.567961 0.615229 0.319578 O\n0.389671 0.681353 0.430528 O\n0.681353 0.430528 0.389671 O\n0.430528 0.389671 0.681353 O\n0.310627 0.253198 0.156393 O\n0.253198 0.156393 0.310627 O\n0.156393 0.310627 0.253198 O\n0.677280 0.735757 0.830632 O\n0.735757 0.830632 0.677280 O\n0.830632 0.677280 0.735757 O\n0.417985 0.198571 0.549708 O\n0.198571 0.549708 0.417985 O\n0.549708 0.417985 0.198571 O\n0.586645 0.807973 0.451223 O\n0.807973 0.451223 0.586645 O\n0.451223 0.586645 0.807973 O\n0.477570 0.309456 0.373382 O\n0.309456 0.373382 0.477570 O\n0.373382 0.477570 0.309456 O\n0.516091 0.706315 0.633585 O\n0.706315 0.633585 0.516091 O\n0.633585 0.516091 0.706315 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-W",
"density": 3.6876207631978857,
"density_atomic": 0.03917724661884953,
"volume": 2016.476572960346,
"volume_molar": 15.371526280518498,
"formula_full": "Bi1 W18 O60",
"formula_reduced": "Bi(W3O10)6",
"formula_anonymous": "AB18C60",
"energy": -679.9965624299999,
"energy_per_atom": -8.607551423164557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.89256243,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9764047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.635000Z",
"spacegroup": 146
},
{
"id": "mp-1097392",
"created_at": "2022-09-04T14:39:05.542122Z",
"structure_string": "Hf2 Mn1 Tc1\n1.0\n-4.649635 5.654562 8.002524\n4.649635 -5.654562 8.002524\n4.649635 5.654562 -8.002524\nHf Mn Tc\n2 1 1\ndirect\n0.000000 0.260259 0.260259 Hf\n0.000000 0.739741 0.739741 Hf\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Tc\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mn",
"Tc"
],
"chemical_system": "Hf-Mn-Tc",
"density": 1.0061081565427166,
"density_atomic": 0.004752861758856319,
"volume": 841.5982208080296,
"volume_molar": 126.70557372678789,
"formula_full": "Hf2 Mn1 Tc1",
"formula_reduced": "Hf2MnTc",
"formula_anonymous": "ABC2",
"energy": -25.10938888,
"energy_per_atom": -6.27734722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.10938888,
"band_gap": 0.0381,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9990286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.635000Z",
"spacegroup": 71
}
]
}