# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/acab9d59-0a10-4af2-bbc8-549ec237f487/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 BaCl2 / Fm-3m (225) / materials id 568662](https://mdr.nims.go.jp/datasets/da7a14d8-d2d9-4c98-9340-3941cccf19f6) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.634864890000000, 3.634864890000000 ] # a - [ 3.634864890000000, 0.000000000000000, 3.634864890000000 ] # b - [ 3.634864890000000, 3.634864890000000, 0.000000000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Cl # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.137556694713899, 0.137556694713899, 0.137556694713899 ] # a* - [ 0.137556694713899, -0.137556694713899, 0.137556694713899 ] # b* - [ 0.137556694713899, 0.137556694713899, -0.137556694713899 ] # c*unit_cell: lattice: - [ 7.269729780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.269729780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.269729780000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 10 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 6supercell: lattice: - [ 14.539459559999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.539459559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.539459559999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Cl # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 50 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 51 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 52 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 53 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 54 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 55 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 56 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 65 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 66 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 67 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 68 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 69 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 70 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 71 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 72 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 73 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 74 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 75 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 76 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 77 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 78 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 79 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 80 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 81 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 82 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 83 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 84 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 85 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 86 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 87 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 88 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 89 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 90 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 91 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 92 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 93 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 94 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 95 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 96 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 41born_effective_charge:- # 1 (Ba) - [ 2.616937750000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.616937750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.616937750000000 ]- # 2 (Cl) - [ -1.308468870000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.308468870000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.308468870000000 ]- # 3 (Cl) - [ -1.308468870000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.308468870000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.308468870000000 ]dielectric_constant: - [ 3.017874150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.017874150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.017874150000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0411012700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0027124900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018449500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011469900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018449500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011469900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005873800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005501700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0040276900000000, -0.0000016000000000, -0.0000016000000000 ] - [ 0.0013480500000000, 0.0000003900000000, 0.0000003900000000 ] - [ -0.0040276900000000, 0.0000016000000000, -0.0000016000000000 ] - [ 0.0013480500000000, -0.0000003900000000, 0.0000003900000000 ] - [ -0.0040276900000000, -0.0000016000000000, 0.0000016000000000 ] - [ 0.0013480500000000, 0.0000003900000000, -0.0000003900000000 ] - [ -0.0040276900000000, 0.0000016000000000, 0.0000016000000000 ] - [ 0.0013480500000000, -0.0000003900000000, -0.0000003900000000 ] - [ 0.0025090900000000, 0.0000000000000000, 0.0030598400000000 ] - [ 0.0025084200000000, 0.0000000000000000, -0.0030498000000000 ] - [ 0.0001782600000000, 0.0000000000000000, 0.0004570200000000 ] - [ 0.0001791300000000, 0.0000000000000000, -0.0004579700000000 ] - [ 0.0025090900000000, 0.0000000000000000, -0.0030598400000000 ] - [ 0.0025084200000000, 0.0000000000000000, 0.0030498000000000 ] - [ 0.0001782600000000, 0.0000000000000000, -0.0004570200000000 ] - [ 0.0001791300000000, 0.0000000000000000, 0.0004579700000000 ] - [ 0.0025090900000000, 0.0030598400000000, 0.0000000000000000 ] - [ 0.0025084200000000, -0.0030498000000000, 0.0000000000000000 ] - [ 0.0025090900000000, -0.0030598400000000, 0.0000000000000000 ] - [ 0.0025084200000000, 0.0030498000000000, 0.0000000000000000 ] - [ 0.0001782600000000, 0.0004570200000000, 0.0000000000000000 ] - [ 0.0001791300000000, -0.0004579700000000, 0.0000000000000000 ] - [ 0.0001782600000000, -0.0004570200000000, 0.0000000000000000 ] - [ 0.0001791300000000, 0.0004579700000000, 0.0000000000000000 ] - [ 0.0049901300000000, 0.0023049100000000, 0.0023049100000000 ] - [ -0.0012895700000000, 0.0001522500000000, 0.0001522500000000 ] - [ 0.0005018700000000, 0.0007037200000000, -0.0002135200000000 ] - [ -0.0005445000000000, -0.0003070800000000, 0.0002461800000000 ] - [ 0.0005018700000000, -0.0002135200000000, 0.0007037200000000 ] - [ -0.0005445000000000, 0.0002461800000000, -0.0003070800000000 ] - [ 0.0002958600000000, 0.0000038300000000, 0.0000038300000000 ] - [ -0.0002316100000000, -0.0000334300000000, -0.0000334300000000 ] - [ -0.0002312700000000, -0.0000348100000000, -0.0000348100000000 ] - [ 0.0002962200000000, 0.0000027900000000, 0.0000027900000000 ] - [ -0.0005439200000000, 0.0002474300000000, -0.0003079700000000 ] - [ 0.0005017100000000, -0.0002126800000000, 0.0007034600000000 ] - [ -0.0005439200000000, -0.0003079700000000, 0.0002474300000000 ] - [ 0.0005017100000000, 0.0007034600000000, -0.0002126800000000 ] - [ -0.0012899600000000, 0.0001545200000000, 0.0001545200000000 ] - [ 0.0048901100000000, 0.0021864600000000, 0.0021864600000000 ] - [ 0.0002958600000000, -0.0000038300000000, -0.0000038300000000 ] - [ -0.0002316100000000, 0.0000334300000000, 0.0000334300000000 ] - [ 0.0005018700000000, 0.0002135200000000, -0.0007037200000000 ] - [ -0.0005445000000000, -0.0002461800000000, 0.0003070800000000 ] - [ 0.0005018700000000, -0.0007037200000000, 0.0002135200000000 ] - [ -0.0005445000000000, 0.0003070800000000, -0.0002461800000000 ] - [ 0.0049901300000000, -0.0023049100000000, -0.0023049100000000 ] - [ -0.0012895700000000, -0.0001522500000000, -0.0001522500000000 ] - [ -0.0012899600000000, -0.0001545200000000, -0.0001545200000000 ] - [ 0.0048901100000000, -0.0021864600000000, -0.0021864600000000 ] - [ -0.0005439200000000, 0.0003079700000000, -0.0002474300000000 ] - [ 0.0005017100000000, -0.0007034600000000, 0.0002126800000000 ] - [ -0.0005439200000000, -0.0002474300000000, 0.0003079700000000 ] - [ 0.0005017100000000, 0.0002126800000000, -0.0007034600000000 ] - [ -0.0002312700000000, 0.0000348100000000, 0.0000348100000000 ] - [ 0.0002962200000000, -0.0000027900000000, -0.0000027900000000 ] - [ -0.0005439200000000, -0.0002474300000000, -0.0003079700000000 ] - [ 0.0005017100000000, 0.0002126800000000, 0.0007034600000000 ] - [ -0.0002312700000000, 0.0000348100000000, -0.0000348100000000 ] - [ 0.0002962200000000, -0.0000027900000000, 0.0000027900000000 ] - [ -0.0012899600000000, -0.0001545200000000, 0.0001545200000000 ] - [ 0.0048901100000000, -0.0021864600000000, 0.0021864600000000 ] - [ -0.0005439200000000, 0.0003079700000000, 0.0002474300000000 ] - [ 0.0005017100000000, -0.0007034600000000, -0.0002126800000000 ] - [ 0.0005018700000000, -0.0007037200000000, -0.0002135200000000 ] - [ -0.0005445000000000, 0.0003070800000000, 0.0002461800000000 ] - [ 0.0049901300000000, -0.0023049100000000, 0.0023049100000000 ] - [ -0.0012895700000000, -0.0001522500000000, 0.0001522500000000 ] - [ 0.0002958600000000, -0.0000038300000000, 0.0000038300000000 ] - [ -0.0002316100000000, 0.0000334300000000, -0.0000334300000000 ] - [ 0.0005018700000000, 0.0002135200000000, 0.0007037200000000 ] - [ -0.0005445000000000, -0.0002461800000000, -0.0003070800000000 ] - [ -0.0005439200000000, -0.0003079700000000, -0.0002474300000000 ] - [ 0.0005017100000000, 0.0007034600000000, 0.0002126800000000 ] - [ -0.0012899600000000, 0.0001545200000000, -0.0001545200000000 ] - [ 0.0048901100000000, 0.0021864600000000, -0.0021864600000000 ] - [ -0.0002312700000000, -0.0000348100000000, 0.0000348100000000 ] - [ 0.0002962200000000, 0.0000027900000000, -0.0000027900000000 ] - [ -0.0005439200000000, 0.0002474300000000, 0.0003079700000000 ] - [ 0.0005017100000000, -0.0002126800000000, -0.0007034600000000 ] - [ 0.0005018700000000, -0.0002135200000000, -0.0007037200000000 ] - [ -0.0005445000000000, 0.0002461800000000, 0.0003070800000000 ] - [ 0.0002958600000000, 0.0000038300000000, -0.0000038300000000 ] - [ -0.0002316100000000, -0.0000334300000000, 0.0000334300000000 ] - [ 0.0049901300000000, 0.0023049100000000, -0.0023049100000000 ] - [ -0.0012895700000000, 0.0001522500000000, -0.0001522500000000 ] - [ 0.0005018700000000, 0.0007037200000000, 0.0002135200000000 ] - [ -0.0005445000000000, -0.0003070800000000, -0.0002461800000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0048903300000000, 0.0021806300000000, 0.0021806300000000 ] - [ -0.0012908600000000, 0.0007065500000000, 0.0007065500000000 ] - [ 0.0004991300000000, 0.0001544000000000, -0.0002145200000000 ] - [ -0.0005446000000000, -0.0003081600000000, 0.0000036500000000 ] - [ 0.0004991300000000, -0.0002145200000000, 0.0001544000000000 ] - [ -0.0005446000000000, 0.0000036500000000, -0.0003081600000000 ] - [ 0.0002948600000000, 0.0002466000000000, 0.0002466000000000 ] - [ -0.0002311700000000, -0.0000343900000000, -0.0000343900000000 ] - [ 0.0048903300000000, -0.0021806300000000, -0.0021806300000000 ] - [ -0.0012908600000000, -0.0007065500000000, -0.0007065500000000 ] - [ 0.0004991300000000, -0.0001544000000000, 0.0002145200000000 ] - [ -0.0005446000000000, 0.0003081600000000, -0.0000036500000000 ] - [ 0.0004991300000000, 0.0002145200000000, -0.0001544000000000 ] - [ -0.0005446000000000, -0.0000036500000000, 0.0003081600000000 ] - [ 0.0002948600000000, -0.0002466000000000, -0.0002466000000000 ] - [ -0.0002311700000000, 0.0000343900000000, 0.0000343900000000 ] - [ 0.0049886400000000, -0.0023101000000000, 0.0023101000000000 ] - [ -0.0012901400000000, -0.0007005600000000, 0.0007005600000000 ] - [ 0.0005036600000000, -0.0001525400000000, -0.0002125300000000 ] - [ -0.0005454200000000, 0.0003071700000000, 0.0000029700000000 ] - [ 0.0005036600000000, 0.0002125300000000, 0.0001525400000000 ] - [ -0.0005454200000000, -0.0000029700000000, -0.0003071700000000 ] - [ 0.0002963800000000, -0.0002470900000000, 0.0002470900000000 ] - [ -0.0002328100000000, 0.0000340800000000, -0.0000340800000000 ] - [ 0.0049886400000000, 0.0023101000000000, -0.0023101000000000 ] - [ -0.0012901400000000, 0.0007005600000000, -0.0007005600000000 ] - [ 0.0005036600000000, 0.0001525400000000, 0.0002125300000000 ] - [ -0.0005454200000000, -0.0003071700000000, -0.0000029700000000 ] - [ 0.0005036600000000, -0.0002125300000000, -0.0001525400000000 ] - [ -0.0005454200000000, 0.0000029700000000, 0.0003071700000000 ] - [ 0.0002963800000000, 0.0002470900000000, -0.0002470900000000 ] - [ -0.0002328100000000, -0.0000340800000000, 0.0000340800000000 ] - [ -0.0268632500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011667100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001464700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002282100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001464700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002282100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001626900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001055100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000492400000000, 0.0001517800000000, 0.0001517800000000 ] - [ 0.0007916500000000, -0.0007940000000000, -0.0007940000000000 ] - [ 0.0007934300000000, -0.0007955500000000, 0.0007955500000000 ] - [ -0.0000472600000000, 0.0001512600000000, -0.0001512600000000 ] - [ 0.0007934300000000, 0.0007955500000000, -0.0007955500000000 ] - [ -0.0000472600000000, -0.0001512600000000, 0.0001512600000000 ] - [ -0.0000492400000000, -0.0001517800000000, -0.0001517800000000 ] - [ 0.0007916500000000, 0.0007940000000000, 0.0007940000000000 ] - [ -0.0005823000000000, -0.0002573600000000, -0.0002573600000000 ] - [ 0.0003314300000000, 0.0000920000000000, 0.0000920000000000 ] - [ -0.0005833200000000, -0.0002560300000000, 0.0002560300000000 ] - [ 0.0003310200000000, 0.0000912500000000, -0.0000912500000000 ] - [ -0.0005833200000000, 0.0002560300000000, -0.0002560300000000 ] - [ 0.0003310200000000, -0.0000912500000000, 0.0000912500000000 ] - [ -0.0005823000000000, 0.0002573600000000, 0.0002573600000000 ] - [ 0.0003314300000000, -0.0000920000000000, -0.0000920000000000 ] - [ 0.0055273400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0054218800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000323500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000311400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000323500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000311400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000217700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000217100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002762100000000, 0.0002564600000000, 0.0006250600000000 ] - [ 0.0002793500000000, 0.0002567900000000, -0.0006229000000000 ] - [ -0.0000103000000000, -0.0000918400000000, 0.0000233500000000 ] - [ -0.0000091300000000, -0.0000915000000000, -0.0000246500000000 ] - [ 0.0002762100000000, -0.0002564600000000, -0.0006250600000000 ] - [ 0.0002793500000000, -0.0002567900000000, 0.0006229000000000 ] - [ -0.0000103000000000, 0.0000918400000000, -0.0000233500000000 ] - [ -0.0000091300000000, 0.0000915000000000, 0.0000246500000000 ] - [ -0.0014056100000000, -0.0000112200000000, 0.0002028300000000 ] - [ 0.0004243600000000, 0.0000011100000000, -0.0000656400000000 ] - [ -0.0014056100000000, 0.0000112200000000, -0.0002028300000000 ] - [ 0.0004243600000000, -0.0000011100000000, 0.0000656400000000 ] - [ -0.0001589900000000, -0.0000009600000000, -0.0000652700000000 ] - [ 0.0001671500000000, -0.0000003300000000, -0.0000560000000000 ] - [ -0.0001589900000000, 0.0000009600000000, 0.0000652700000000 ] - [ 0.0001671500000000, 0.0000003300000000, 0.0000560000000000 ] - [ 0.0002762100000000, 0.0006250600000000, 0.0002564600000000 ] - [ 0.0002793500000000, -0.0006229000000000, 0.0002567900000000 ] - [ 0.0002762100000000, -0.0006250600000000, -0.0002564600000000 ] - [ 0.0002793500000000, 0.0006229000000000, -0.0002567900000000 ] - [ -0.0000103000000000, 0.0000233500000000, -0.0000918400000000 ] - [ -0.0000091300000000, -0.0000246500000000, -0.0000915000000000 ] - [ -0.0000103000000000, -0.0000233500000000, 0.0000918400000000 ] - [ -0.0000091300000000, 0.0000246500000000, 0.0000915000000000 ] - [ -0.0014056100000000, 0.0002028300000000, -0.0000112200000000 ] - [ 0.0004243600000000, -0.0000656400000000, 0.0000011100000000 ] - [ -0.0001589900000000, -0.0000652700000000, -0.0000009600000000 ] - [ 0.0001671500000000, -0.0000560000000000, -0.0000003300000000 ] - [ -0.0014056100000000, -0.0002028300000000, 0.0000112200000000 ] - [ 0.0004243600000000, 0.0000656400000000, -0.0000011100000000 ] - [ -0.0001589900000000, 0.0000652700000000, 0.0000009600000000 ] - [ 0.0001671500000000, 0.0000560000000000, 0.0000003300000000 ]