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"structure_string": "Al2 P2 S8\n1.0\n5.610000 0.000000 0.000000\n-0.000000 5.670000 0.000000\n0.000000 0.000000 9.050000\nAl P S\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.500000 0.000000 P\n0.000000 0.000000 0.500000 P\n0.200000 0.260000 0.125000 S\n0.200000 0.740000 0.875000 S\n0.800000 0.260000 0.875000 S\n0.800000 0.740000 0.125000 S\n0.740000 0.800000 0.630000 S\n0.740000 0.200000 0.370000 S\n0.260000 0.800000 0.370000 S\n0.260000 0.200000 0.630000 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Al",
"P",
"S"
],
"chemical_system": "Al-P-S",
"density": 2.148324870673867,
"density_atomic": 0.04168566621171973,
"volume": 287.868735,
"volume_molar": 14.446550354776157,
"formula_full": "Al2 P2 S8",
"formula_reduced": "AlPS4",
"formula_anonymous": "ABC4",
"mineral_name": null,
"aflow_id": "ABC4_oP12_16_ag_cd_2u",
"pearson_symbol": "oP12",
"strukturbericht_symbol": "None",
"nsites_wyckoff": 6,
"spacegroup": 16
},
{
"id": 121,
"created_at": "2022-09-04T14:35:36.689230Z",
"updated_at": "2022-09-04T14:35:36.689252Z",
"structure_string": "Ca2 Fe2 Si4 O12\n1.0\n-0.000000 -0.000000 5.370000\n-4.709824 4.411000 1.333634\n-4.709824 -4.411000 1.333634\nCa Fe O Si\n2 2 12 4\ndirect\n0.250000 0.308200 0.691800 Ca\n0.750000 0.691800 0.308200 Ca\n0.250000 0.905800 0.094200 Fe\n0.750000 0.094200 0.905800 Fe\n0.865900 0.023500 0.198900 O\n0.634100 0.801100 0.976500 O\n0.134100 0.976500 0.801100 O\n0.365900 0.198900 0.023500 O\n0.679900 0.104600 0.622400 O\n0.820100 0.377600 0.895400 O\n0.320100 0.895400 0.377600 O\n0.179900 0.622400 0.104600 O\n0.012400 0.333400 0.373000 O\n0.487600 0.627000 0.666600 O\n0.987600 0.666600 0.627000 O\n0.512400 0.373000 0.333400 O\n0.776400 0.194000 0.382600 Si\n0.723600 0.617400 0.806000 Si\n0.223600 0.806000 0.617400 Si\n0.276400 0.382600 0.194000 Si\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"O",
"Si"
],
"chemical_system": "Ca-Fe-O-Si",
"density": 3.6926915694634683,
"density_atomic": 0.0896363116922673,
"volume": 223.12386155136,
"volume_molar": 6.718416505885209,
"formula_full": "Ca2 Fe2 Si4 O12",
"formula_reduced": "CaFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"mineral_name": "Esseneite",
"aflow_id": "ABC6D2_mC40_15_e_e_3f_f",
"pearson_symbol": "mC40",
"strukturbericht_symbol": "None",
"nsites_wyckoff": 6,
"spacegroup": 15
}
]
}