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"structure_string": "K2 Pr2 Si2 Se8\n1.0\n7.082194 0.000000 0.000000\n0.000000 6.870105 0.000000\n0.000000 2.772555 8.750495\nK Pr Si Se\n2 2 2 8\ndirect\n0.295747 0.762366 0.934923 K\n0.795747 0.237634 0.065077 K\n0.306306 0.728725 0.449644 Pr\n0.806306 0.271275 0.550356 Pr\n0.773000 0.718316 0.678927 Si\n0.273000 0.281684 0.321073 Si\n0.038580 0.524511 0.270173 Se\n0.270554 0.085409 0.162340 Se\n0.770554 0.914591 0.837660 Se\n0.541435 0.479183 0.286990 Se\n0.041435 0.520817 0.713010 Se\n0.222368 0.088809 0.569555 Se\n0.722368 0.911191 0.430445 Se\n0.538580 0.475489 0.729827 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Pr",
"Si",
"Se"
],
"chemical_system": "K-Pr-Se-Si",
"density": 4.0868598707539805,
"density_atomic": 0.03288245397676891,
"volume": 425.7589780218607,
"volume_molar": 18.314146396295655,
"formula_full": "K2 Pr2 Si2 Se8",
"formula_reduced": "KPrSiSe4",
"formula_anonymous": "ABCD4",
"energy": -71.80485741999999,
"energy_per_atom": -5.128918387142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.02885742,
"band_gap": 2.1773,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.911000Z",
"spacegroup": 4
},
{
"id": "mp-1210155",
"created_at": "2022-09-04T14:41:45.775429Z",
"structure_string": "Na4 Al4 Br16\n1.0\n7.662034 0.000000 0.000000\n0.000000 7.696717 0.000000\n0.000000 0.000000 14.330153\nNa Al Br\n4 4 16\ndirect\n0.551466 0.750000 0.849147 Na\n0.448534 0.250000 0.150853 Na\n0.051466 0.250000 0.650853 Na\n0.948534 0.750000 0.349147 Na\n0.796980 0.750000 0.601388 Al\n0.203020 0.250000 0.398612 Al\n0.296980 0.250000 0.898612 Al\n0.703020 0.750000 0.101388 Al\n0.088516 0.750000 0.557068 Br\n0.911484 0.250000 0.442932 Br\n0.588516 0.250000 0.942932 Br\n0.411484 0.750000 0.057068 Br\n0.736225 0.507261 0.695449 Br\n0.263775 0.492739 0.304551 Br\n0.236225 0.492739 0.804551 Br\n0.263775 0.007261 0.304551 Br\n0.763775 0.507261 0.195449 Br\n0.736225 0.992739 0.695449 Br\n0.763775 0.992739 0.195449 Br\n0.236225 0.007261 0.804551 Br\n0.873262 0.750000 0.968849 Br\n0.126738 0.250000 0.031151 Br\n0.373262 0.250000 0.531151 Br\n0.626738 0.750000 0.468849 Br\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"Al",
"Br"
],
"chemical_system": "Al-Br-Na",
"density": 2.9048634149588834,
"density_atomic": 0.028399508327026157,
"volume": 845.0850530099001,
"volume_molar": 21.205088097490332,
"formula_full": "Na4 Al4 Br16",
"formula_reduced": "NaAlBr4",
"formula_anonymous": "ABC4",
"energy": -86.72547503999999,
"energy_per_atom": -3.6135614599999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.18147504,
"band_gap": 4.1524,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.720000Z",
"spacegroup": 62
},
{
"id": "mp-971868",
"created_at": "2022-09-04T14:41:45.975903Z",
"structure_string": "Tm1 Mg1 Ag2\n1.0\n0.000000 3.474242 3.474242\n3.474242 0.000000 3.474242\n3.474242 3.474242 0.000000\nTm Mg Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Mg",
"Ag"
],
"chemical_system": "Ag-Mg-Tm",
"density": 8.097226955101302,
"density_atomic": 0.04769246802383894,
"volume": 83.87068578628835,
"volume_molar": 12.627026886068991,
"formula_full": "Tm1 Mg1 Ag2",
"formula_reduced": "TmMgAg2",
"formula_anonymous": "ABC2",
"energy": -12.97132549,
"energy_per_atom": -3.2428313725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.97132549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:21.086000Z",
"spacegroup": 225
}
]
}