# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2cc50ed3-f8e8-40fa-b278-9b164f1868e9/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Ba2LaAg5S6 / C2/m (12) / materials id 553874](https://mdr.nims.go.jp/datasets/84a2bf00-b5aa-474d-a10a-87e02ef217b7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.867657810000000, -2.110001775000000, 0.075484790000000 ] # a - [ 6.867657810000000, 2.110001775000000, 0.075484790000000 ] # b - [ -0.872477050000000, 0.000000000000000, 10.988057599999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.248842500000000, 0.248842500000000, 0.711184110000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.751157500000000, 0.751157500000000, 0.288815890000000 ] mass: 137.327000 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 - symbol: Ag # 4 coordinates: [ 0.356560330000000, 0.356560330000000, 0.033709160000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.643439670000000, 0.643439670000000, 0.966290840000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.977961630000000, 0.977961630000000, 0.742790290000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.022038370000000, 0.022038370000000, 0.257209710000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: S # 9 coordinates: [ 0.582157230000000, 0.582157230000000, 0.745683260000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.840392510000000, 0.840392510000000, 0.901100510000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.159607490000000, 0.159607490000000, 0.098899490000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.417842770000000, 0.417842770000000, 0.254316740000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.134216930000000, 0.134216930000000, 0.449029600000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.865783070000000, 0.865783070000000, 0.550970400000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.072741540904143, -0.236966625300588, 0.005775845679995 ] # a* - [ 0.072741540904143, 0.236966625300588, 0.005775845679995 ] # b* - [ -0.000999426857651, 0.000000000000000, 0.090928538907873 ] # c*unit_cell: lattice: - [ 13.735315620000000, 0.000000000000000, 0.150969580000000 ] # a - [ 0.000000000000000, 4.220003550000000, 0.000000000000000 ] # b - [ -0.872477050000000, 0.000000000000000, 10.988057599999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.248842500000000, 0.000000000000000, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.251157500000000, 0.500000000000000, 0.288815890000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.748842500000000, 0.500000000000000, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.751157500000000, 0.000000000000000, 0.288815890000000 ] mass: 137.327000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.356560330000000, 0.000000000000000, 0.033709160000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.143439670000000, 0.500000000000000, 0.966290840000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.477961630000000, 0.500000000000000, 0.742790290000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.022038370000000, 0.000000000000000, 0.257209710000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.856560330000000, 0.500000000000000, 0.033709160000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.643439670000000, 0.000000000000000, 0.966290840000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 14 coordinates: [ 0.977961630000000, 0.000000000000000, 0.742790290000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 15 coordinates: [ 0.522038370000000, 0.500000000000000, 0.257209710000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 11 - symbol: S # 17 coordinates: [ 0.082157230000000, 0.500000000000000, 0.745683260000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.340392510000000, 0.500000000000000, 0.901100510000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.159607490000000, 0.000000000000000, 0.098899490000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.417842770000000, 0.000000000000000, 0.254316740000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.134216930000000, 0.000000000000000, 0.449029600000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.365783070000000, 0.500000000000000, 0.550970400000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.582157230000000, 0.000000000000000, 0.745683260000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 24 coordinates: [ 0.840392510000000, 0.000000000000000, 0.901100510000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 25 coordinates: [ 0.659607490000000, 0.500000000000000, 0.098899490000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 26 coordinates: [ 0.917842770000000, 0.500000000000000, 0.254316740000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 27 coordinates: [ 0.634216930000000, 0.500000000000000, 0.449029600000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 28 coordinates: [ 0.865783070000000, 0.000000000000000, 0.550970400000000 ] mass: 32.065000 reduced_to: 22supercell: lattice: - [ 13.735315620000000, 0.000000000000000, 0.150969580000000 ] # a - [ 0.000000000000000, 12.660010650000000, 0.000000000000000 ] # b - [ -0.872477050000000, 0.000000000000000, 10.988057599999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.248842500000000, 0.000000000000000, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.248842500000000, 0.333333333333333, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.248842500000000, 0.666666666666667, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.251157500000000, 0.166666666666667, 0.288815890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.251157500000000, 0.500000000000000, 0.288815890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.251157500000000, 0.833333333333333, 0.288815890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.748842500000000, 0.166666666666667, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.748842500000000, 0.500000000000000, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.748842500000000, 0.833333333333333, 0.711184110000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.751157500000000, 0.000000000000000, 0.288815890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.751157500000000, 0.333333333333333, 0.288815890000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 12 coordinates: [ 0.751157500000000, 0.666666666666667, 0.288815890000000 ] mass: 137.327000 reduced_to: 4 - symbol: La # 13 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 18 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 138.905470 reduced_to: 13 - symbol: Ag # 19 coordinates: [ 0.356560330000000, 0.000000000000000, 0.033709160000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.356560330000000, 0.333333333333333, 0.033709160000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.356560330000000, 0.666666666666667, 0.033709160000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 22 coordinates: [ 0.143439670000000, 0.166666666666667, 0.966290840000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 23 coordinates: [ 0.143439670000000, 0.500000000000000, 0.966290840000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 24 coordinates: [ 0.143439670000000, 0.833333333333333, 0.966290840000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 25 coordinates: [ 0.477961630000000, 0.166666666666667, 0.742790290000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.477961630000000, 0.500000000000000, 0.742790290000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.477961630000000, 0.833333333333333, 0.742790290000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.022038370000000, 0.000000000000000, 0.257209710000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 29 coordinates: [ 0.022038370000000, 0.333333333333333, 0.257209710000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 30 coordinates: [ 0.022038370000000, 0.666666666666667, 0.257209710000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 32 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 33 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 34 coordinates: [ 0.856560330000000, 0.166666666666667, 0.033709160000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 35 coordinates: [ 0.856560330000000, 0.500000000000000, 0.033709160000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 36 coordinates: [ 0.856560330000000, 0.833333333333333, 0.033709160000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 37 coordinates: [ 0.643439670000000, 0.000000000000000, 0.966290840000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 38 coordinates: [ 0.643439670000000, 0.333333333333333, 0.966290840000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 39 coordinates: [ 0.643439670000000, 0.666666666666667, 0.966290840000000 ] mass: 107.868200 reduced_to: 22 - symbol: Ag # 40 coordinates: [ 0.977961630000000, 0.000000000000000, 0.742790290000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 41 coordinates: [ 0.977961630000000, 0.333333333333333, 0.742790290000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 42 coordinates: [ 0.977961630000000, 0.666666666666667, 0.742790290000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 43 coordinates: [ 0.522038370000000, 0.166666666666667, 0.257209710000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 44 coordinates: [ 0.522038370000000, 0.500000000000000, 0.257209710000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 45 coordinates: [ 0.522038370000000, 0.833333333333333, 0.257209710000000 ] mass: 107.868200 reduced_to: 28 - symbol: Ag # 46 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: Ag # 48 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 107.868200 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.082157230000000, 0.166666666666667, 0.745683260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.082157230000000, 0.500000000000000, 0.745683260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.082157230000000, 0.833333333333333, 0.745683260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.340392510000000, 0.166666666666667, 0.901100510000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 53 coordinates: [ 0.340392510000000, 0.500000000000000, 0.901100510000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 54 coordinates: [ 0.340392510000000, 0.833333333333333, 0.901100510000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 55 coordinates: [ 0.159607490000000, 0.000000000000000, 0.098899490000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.159607490000000, 0.333333333333333, 0.098899490000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.159607490000000, 0.666666666666667, 0.098899490000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.417842770000000, 0.000000000000000, 0.254316740000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.417842770000000, 0.333333333333333, 0.254316740000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 60 coordinates: [ 0.417842770000000, 0.666666666666667, 0.254316740000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 61 coordinates: [ 0.134216930000000, 0.000000000000000, 0.449029600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.134216930000000, 0.333333333333333, 0.449029600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.134216930000000, 0.666666666666667, 0.449029600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.365783070000000, 0.166666666666667, 0.550970400000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.365783070000000, 0.500000000000000, 0.550970400000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.365783070000000, 0.833333333333333, 0.550970400000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.582157230000000, 0.000000000000000, 0.745683260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 68 coordinates: [ 0.582157230000000, 0.333333333333333, 0.745683260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 69 coordinates: [ 0.582157230000000, 0.666666666666667, 0.745683260000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 70 coordinates: [ 0.840392510000000, 0.000000000000000, 0.901100510000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 71 coordinates: [ 0.840392510000000, 0.333333333333333, 0.901100510000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 72 coordinates: [ 0.840392510000000, 0.666666666666667, 0.901100510000000 ] mass: 32.065000 reduced_to: 52 - symbol: S # 73 coordinates: [ 0.659607490000000, 0.166666666666667, 0.098899490000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 74 coordinates: [ 0.659607490000000, 0.500000000000000, 0.098899490000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 75 coordinates: [ 0.659607490000000, 0.833333333333333, 0.098899490000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 76 coordinates: [ 0.917842770000000, 0.166666666666667, 0.254316740000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 77 coordinates: [ 0.917842770000000, 0.500000000000000, 0.254316740000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 78 coordinates: [ 0.917842770000000, 0.833333333333333, 0.254316740000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 79 coordinates: [ 0.634216930000000, 0.166666666666667, 0.449029600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 80 coordinates: [ 0.634216930000000, 0.500000000000000, 0.449029600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 81 coordinates: [ 0.634216930000000, 0.833333333333333, 0.449029600000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 82 coordinates: [ 0.865783070000000, 0.000000000000000, 0.550970400000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 83 coordinates: [ 0.865783070000000, 0.333333333333333, 0.550970400000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 84 coordinates: [ 0.865783070000000, 0.666666666666667, 0.550970400000000 ] mass: 32.065000 reduced_to: 64born_effective_charge:- # 1 (Ba) - [ 3.242923690000000, 0.000000000000000, 0.211809490000000 ] - [ -0.000000000000000, 2.828502550000000, -0.000000000000000 ] - [ 0.207206950000000, 0.000000000000000, 2.779913590000000 ]- # 2 (Ba) - [ 3.242923690000000, 0.000000000000000, 0.211809490000000 ] - [ -0.000000000000000, 2.828502550000000, -0.000000000000000 ] - [ 0.207206950000000, 0.000000000000000, 2.779913590000000 ]- # 3 (La) - [ 2.745900650000000, -0.000000000000000, -0.100053040000000 ] - [ 0.000000000000000, 4.471608090000000, 0.000000000000000 ] - [ -0.166392500000000, -0.000000000000000, 4.859791910000000 ]- # 4 (Ag) - [ 0.998661690000000, -0.000000000000000, -0.012072250000000 ] - [ 0.000000000000000, 1.192897860000000, 0.000000000000000 ] - [ 0.133476100000000, 0.000000000000000, 1.059968260000000 ]- # 5 (Ag) - [ 0.998661690000000, -0.000000000000000, -0.012072250000000 ] - [ 0.000000000000000, 1.192897860000000, 0.000000000000000 ] - [ 0.133476100000000, 0.000000000000000, 1.059968260000000 ]- # 6 (Ag) - [ 0.866115990000000, -0.000000000000000, -0.136728280000000 ] - [ 0.000000000000000, 0.882277140000000, 0.000000000000000 ] - [ -0.047011530000000, -0.000000000000000, 0.720358750000000 ]- # 7 (Ag) - [ 0.866115990000000, -0.000000000000000, -0.136728280000000 ] - [ 0.000000000000000, 0.882277140000000, 0.000000000000000 ] - [ -0.047011530000000, -0.000000000000000, 0.720358750000000 ]- # 8 (Ag) - [ 0.985132160000000, 0.000000000000000, 0.348339250000000 ] - [ -0.000000000000000, 0.474610870000000, -0.000000000000000 ] - [ 0.017704560000000, 0.000000000000000, 0.838835160000000 ]- # 9 (S) - [ -2.245225420000000, 0.000000000000000, -0.194556950000000 ] - [ -0.000000000000000, -2.390839870000000, 0.000000000000000 ] - [ -0.431597990000000, -0.000000000000000, -2.817085100000000 ]- # 10 (S) - [ -2.265833610000000, -0.000000000000000, -0.157424450000000 ] - [ 0.000000000000000, -2.095642450000000, 0.000000000000000 ] - [ -0.064334040000000, -0.000000000000000, -2.146319160000000 ]- # 11 (S) - [ -2.265833610000000, -0.000000000000000, -0.157424450000000 ] - [ 0.000000000000000, -2.095642450000000, 0.000000000000000 ] - [ -0.064334040000000, -0.000000000000000, -2.146319160000000 ]- # 12 (S) - [ -2.245225420000000, 0.000000000000000, -0.194556950000000 ] - [ -0.000000000000000, -2.390839870000000, 0.000000000000000 ] - [ -0.431597990000000, -0.000000000000000, -2.817085100000000 ]- # 13 (S) - [ -2.462158760000000, 0.000000000000000, 0.164829350000000 ] - [ -0.000000000000000, -2.890304710000000, -0.000000000000000 ] - [ 0.276604490000000, 0.000000000000000, -2.446149860000000 ]- # 14 (S) - [ -2.462158760000000, 0.000000000000000, 0.164829350000000 ] - [ -0.000000000000000, -2.890304710000000, -0.000000000000000 ] - [ 0.276604490000000, 0.000000000000000, -2.446149860000000 ]dielectric_constant: - [ 7.932891150000000, 0.000000000000000, 0.062035540000000 ] - [ 0.000000000000000, 7.768577150000000, 0.000000000000000 ] - [ 0.062037950000000, 0.000000000000000, 8.005855150000000 ]displacements:- atom: 1 displacement: [ 0.0099993960065024, 0.0000000000000000, 0.0001099068020801 ] forces: - [ -0.0386302800000000, 0.0000000000000000, -0.0035760900000000 ] - [ -0.0022453900000000, 0.0000529500000000, -0.0011558300000000 ] - 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