# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70dc7dcc-665a-425f-866e-10b67a5ee461/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 H8Pd(NCl3)2 / Fm-3m (225) / materials id 643397](https://mdr.nims.go.jp/datasets/61c39459-4df6-49e0-a41a-01622d80eea2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.836844900000000, 4.836844900000000 ] # a - [ 4.836844900000000, 0.000000000000000, 4.836844900000000 ] # b - [ 4.836844900000000, 4.836844900000000, 0.000000000000000 ] # c points: - symbol: H # 1 coordinates: [ 0.311880060000000, 0.311880060000000, 0.064359820000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.311880060000000, 0.311880060000000, 0.311880060000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.064359820000000, 0.311880060000000, 0.311880060000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.311880060000000, 0.064359820000000, 0.311880060000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.688119940000000, 0.688119940000000, 0.935640180000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.688119940000000, 0.688119940000000, 0.688119940000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.935640180000000, 0.688119940000000, 0.688119940000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.688119940000000, 0.935640180000000, 0.688119940000000 ] mass: 1.007940 - symbol: Pd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 - symbol: N # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 - symbol: Cl # 12 coordinates: [ 0.239359250000000, 0.760640750000000, 0.760640750000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.760640750000000, 0.239359250000000, 0.760640750000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.239359250000000, 0.239359250000000, 0.760640750000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.760640750000000, 0.239359250000000, 0.239359250000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.239359250000000, 0.760640750000000, 0.239359250000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.760640750000000, 0.760640750000000, 0.239359250000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ -0.103373172044446, 0.103373172044446, 0.103373172044446 ] # a* - [ 0.103373172044446, -0.103373172044446, 0.103373172044446 ] # b* - [ 0.103373172044446, 0.103373172044446, -0.103373172044446 ] # c*unit_cell: lattice: - [ 9.673689800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.673689800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.673689800000000 ] # c points: - symbol: H # 1 coordinates: [ 0.188119940000000, 0.188119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.311880060000000, 0.311880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.311880060000000, 0.188119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.188119940000000, 0.311880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.311880060000000, 0.311880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.188119940000000, 0.188119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.188119940000000, 0.311880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.311880060000000, 0.188119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.188119940000000, 0.688119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.311880060000000, 0.811880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 11 coordinates: [ 0.311880060000000, 0.688119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 12 coordinates: [ 0.188119940000000, 0.811880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 13 coordinates: [ 0.311880060000000, 0.811880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.188119940000000, 0.688119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.188119940000000, 0.811880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.311880060000000, 0.688119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 17 coordinates: [ 0.688119940000000, 0.188119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.811880060000000, 0.311880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 19 coordinates: [ 0.811880060000000, 0.188119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.688119940000000, 0.311880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 21 coordinates: [ 0.811880060000000, 0.311880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.688119940000000, 0.188119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 23 coordinates: [ 0.688119940000000, 0.311880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.811880060000000, 0.188119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 25 coordinates: [ 0.688119940000000, 0.688119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 26 coordinates: [ 0.811880060000000, 0.811880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 27 coordinates: [ 0.811880060000000, 0.688119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 28 coordinates: [ 0.688119940000000, 0.811880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 29 coordinates: [ 0.811880060000000, 0.811880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 30 coordinates: [ 0.688119940000000, 0.688119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 31 coordinates: [ 0.688119940000000, 0.811880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 32 coordinates: [ 0.811880060000000, 0.688119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 41 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 43 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: Cl # 45 coordinates: [ 0.260640750000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.500000000000000, 0.260640750000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.739359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.739359250000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.239359250000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.260640750000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.260640750000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.760640750000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 54 coordinates: [ 0.739359250000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.739359250000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760640750000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 57 coordinates: [ 0.760640750000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 58 coordinates: [ 0.000000000000000, 0.260640750000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.239359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 60 coordinates: [ 0.239359250000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 61 coordinates: [ 0.500000000000000, 0.239359250000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.760640750000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 63 coordinates: [ 0.760640750000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 64 coordinates: [ 0.000000000000000, 0.760640750000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.739359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 66 coordinates: [ 0.239359250000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 67 coordinates: [ 0.500000000000000, 0.739359250000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.260640750000000 ] mass: 35.453000 reduced_to: 50supercell: lattice: - [ 9.673689800000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.673689800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.673689800000000 ] # c points: - symbol: H # 1 coordinates: [ 0.188119940000000, 0.188119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.311880060000000, 0.311880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.311880060000000, 0.188119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.188119940000000, 0.311880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.311880060000000, 0.311880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.188119940000000, 0.188119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.188119940000000, 0.311880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.311880060000000, 0.188119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.188119940000000, 0.688119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 10 coordinates: [ 0.311880060000000, 0.811880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 11 coordinates: [ 0.311880060000000, 0.688119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 12 coordinates: [ 0.188119940000000, 0.811880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 13 coordinates: [ 0.311880060000000, 0.811880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 14 coordinates: [ 0.188119940000000, 0.688119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 15 coordinates: [ 0.188119940000000, 0.811880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 16 coordinates: [ 0.311880060000000, 0.688119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 17 coordinates: [ 0.688119940000000, 0.188119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 18 coordinates: [ 0.811880060000000, 0.311880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 19 coordinates: [ 0.811880060000000, 0.188119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 20 coordinates: [ 0.688119940000000, 0.311880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 21 coordinates: [ 0.811880060000000, 0.311880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 22 coordinates: [ 0.688119940000000, 0.188119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 23 coordinates: [ 0.688119940000000, 0.311880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 24 coordinates: [ 0.811880060000000, 0.188119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 25 coordinates: [ 0.688119940000000, 0.688119940000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 26 coordinates: [ 0.811880060000000, 0.811880060000000, 0.311880060000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 27 coordinates: [ 0.811880060000000, 0.688119940000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 28 coordinates: [ 0.688119940000000, 0.811880060000000, 0.188119940000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 29 coordinates: [ 0.811880060000000, 0.811880060000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 30 coordinates: [ 0.688119940000000, 0.688119940000000, 0.688119940000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 31 coordinates: [ 0.688119940000000, 0.811880060000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 32 coordinates: [ 0.811880060000000, 0.688119940000000, 0.811880060000000 ] mass: 1.007940 reduced_to: 8 - symbol: Pd # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: Pd # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 33 - symbol: N # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 40 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 41 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: N # 43 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 37 - symbol: N # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 38 - symbol: Cl # 45 coordinates: [ 0.260640750000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.500000000000000, 0.260640750000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.739359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.739359250000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.239359250000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.260640750000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.260640750000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.760640750000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.239359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 54 coordinates: [ 0.739359250000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.739359250000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760640750000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 57 coordinates: [ 0.760640750000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 58 coordinates: [ 0.000000000000000, 0.260640750000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.239359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 60 coordinates: [ 0.239359250000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 61 coordinates: [ 0.500000000000000, 0.239359250000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.500000000000000, 0.760640750000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 63 coordinates: [ 0.760640750000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 64 coordinates: [ 0.000000000000000, 0.760640750000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.739359250000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 66 coordinates: [ 0.239359250000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 67 coordinates: [ 0.500000000000000, 0.739359250000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.260640750000000 ] mass: 35.453000 reduced_to: 50displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1548766500000000, -0.1117666300000000, 0.1117666300000000 ] - [ 0.0104818700000000, 0.0087563600000000, -0.0109788200000000 ] - [ 0.0104818700000000, 0.0109788200000000, -0.0087563600000000 ] - [ -0.0153587900000000, -0.0109981400000000, 0.0109981400000000 ] - [ -0.0000830700000000, 0.0000411700000000, 0.0001176900000000 ] - [ -0.0004044100000000, 0.0001248300000000, -0.0000049400000000 ] - [ -0.0001762800000000, -0.0000428800000000, -0.0001053500000000 ] - [ -0.0000258200000000, 0.0000428600000000, -0.0000035500000000 ] - [ -0.0002073900000000, 0.0000701000000000, -0.0000701000000000 ] - [ -0.0000028700000000, -0.0000348600000000, 0.0000196400000000 ] - [ -0.0000028700000000, -0.0000196400000000, 0.0000348600000000 ] - [ -0.0003018400000000, -0.0001425700000000, 0.0001425700000000 ] - [ -0.0000830700000000, -0.0001176900000000, -0.0000411700000000 ] - [ -0.0001762800000000, 0.0001053500000000, 0.0000428800000000 ] - [ -0.0004044100000000, 0.0000049400000000, -0.0001248300000000 ] - [ -0.0000258200000000, 0.0000035500000000, -0.0000428600000000 ] - [ 0.0001067400000000, 0.0000699600000000, 0.0000201300000000 ] - [ 0.0000773100000000, -0.0000349800000000, -0.0000848700000000 ] - [ 0.0003513300000000, 0.0001421300000000, -0.0001883300000000 ] - [ 0.0002243400000000, 0.0000199000000000, 0.0000857700000000 ] - [ 0.0001292300000000, -0.0001163400000000, 0.0001163400000000 ] - [ 0.0001928600000000, 0.0001050000000000, 0.0000027200000000 ] - [ 0.0001928600000000, -0.0000027200000000, -0.0001050000000000 ] - [ 0.0005473900000000, -0.0000052600000000, 0.0000052600000000 ] - [ 0.0001067400000000, -0.0000201300000000, -0.0000699600000000 ] - [ 0.0003513300000000, 0.0001883300000000, -0.0001421300000000 ] - [ 0.0000773100000000, 0.0000848700000000, 0.0000349800000000 ] - [ 0.0002243400000000, -0.0000857700000000, -0.0000199000000000 ] - [ 0.0001303000000000, 0.0000075800000000, -0.0000075800000000 ] - [ 0.0001012600000000, -0.0000122900000000, 0.0000142000000000 ] - [ 0.0001012600000000, -0.0000142000000000, 0.0000122900000000 ] - [ 0.0000754700000000, 0.0000141800000000, -0.0000141800000000 ] - [ -0.0005182900000000, -0.0004632000000000, 0.0013140700000000 ] - [ -0.0005182900000000, -0.0013140700000000, 0.0004632000000000 ] - [ 0.0010168300000000, -0.0006842200000000, 0.0006842200000000 ] - [ 0.0004381200000000, 0.0000003400000000, -0.0000003400000000 ] - [ 0.1500617000000000, 0.1024719200000000, -0.1024719200000000 ] - [ 0.0002303700000000, -0.0000623400000000, 0.0000173900000000 ] - [ 0.0001828100000000, 0.0000648000000000, -0.0000648000000000 ] - [ 0.0002303700000000, -0.0000173900000000, 0.0000623400000000 ] - [ -0.0002933400000000, -0.0000874800000000, 0.0000723200000000 ] - [ -0.0002766400000000, -0.0000114300000000, 0.0000114300000000 ] - [ -0.0002933400000000, -0.0000723200000000, 0.0000874800000000 ] - [ -0.0001374100000000, 0.0000057300000000, -0.0000057300000000 ] - [ -0.0003084200000000, -0.0006773800000000, 0.0006773800000000 ] - [ 0.0001078500000000, -0.0000116100000000, -0.0001887600000000 ] - [ 0.0000304600000000, 0.0000755200000000, 0.0000194100000000 ] - [ -0.0002674900000000, 0.0000128800000000, -0.0000128800000000 ] - [ 0.0000970200000000, 0.0001482700000000, -0.0000846500000000 ] - [ 0.0000970200000000, 0.0000846500000000, -0.0001482700000000 ] - [ -0.0000039900000000, 0.0012324400000000, -0.0012324400000000 ] - [ -0.0000310100000000, 0.0001941200000000, 0.0000150800000000 ] - [ -0.0005342600000000, -0.0009955900000000, -0.0014301200000000 ] - [ -0.0004605000000000, 0.0000113100000000, -0.0000113100000000 ] - [ 0.0000761700000000, 0.0007214400000000, -0.0000413500000000 ] - [ 0.0000761700000000, 0.0000413500000000, -0.0007214400000000 ] - [ 0.0001049200000000, 0.0000312800000000, -0.0000075700000000 ] - [ -0.0005342600000000, 0.0014301200000000, 0.0009955900000000 ] - [ 0.0001078500000000, 0.0001887600000000, 0.0000116100000000 ] - [ 0.0002251900000000, -0.0003512400000000, -0.0002669200000000 ] - [ -0.0004982800000000, 0.0001190200000000, -0.0003429600000000 ] - [ -0.0000314200000000, 0.0000146000000000, 0.0000290600000000 ] - [ 0.0001049200000000, 0.0000075700000000, -0.0000312800000000 ] - [ 0.0000304600000000, -0.0000194100000000, -0.0000755200000000 ] - [ -0.0000310100000000, -0.0000150800000000, -0.0001941200000000 ] - [ 0.0002251900000000, 0.0002669200000000, 0.0003512400000000 ] - [ -0.0000314200000000, -0.0000290600000000, -0.0000146000000000 ] - [ -0.0004982800000000, 0.0003429600000000, -0.0001190200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1528484500000000, 0.1069558900000000, -0.1069558900000000 ] - [ -0.0103681400000000, -0.0085053800000000, 0.0108019900000000 ] - [ -0.0103681400000000, -0.0108019900000000, 0.0085053800000000 ] - [ 0.0151810500000000, 0.0107815400000000, -0.0107815400000000 ] - [ 0.0000761000000000, -0.0000487000000000, -0.0001110100000000 ] - [ 0.0004176500000000, -0.0001190300000000, 0.0000118600000000 ] - [ 0.0001863200000000, 0.0000355100000000, 0.0000991500000000 ] - [ 0.0000191800000000, -0.0000356800000000, -0.0000027300000000 ] - [ 0.0002149200000000, -0.0000652100000000, 0.0000652100000000 ] - [ -0.0000021800000000, 0.0000305300000000, -0.0000246100000000 ] - [ -0.0000021800000000, 0.0000246100000000, -0.0000305300000000 ] - [ 0.0003109100000000, 0.0001386600000000, -0.0001386600000000 ] - [ 0.0000761000000000, 0.0001110100000000, 0.0000487000000000 ] - [ 0.0001863200000000, -0.0000991500000000, -0.0000355100000000 ] - [ 0.0004176500000000, -0.0000118600000000, 0.0001190300000000 ] - [ 0.0000191800000000, 0.0000027300000000, 0.0000356800000000 ] - [ -0.0001039700000000, -0.0000648800000000, -0.0000243100000000 ] - [ -0.0000841000000000, 0.0000299800000000, 0.0000810700000000 ] - [ -0.0003621300000000, -0.0001388700000000, 0.0001966200000000 ] - [ -0.0002212100000000, -0.0000250300000000, -0.0000799700000000 ] - [ -0.0001365300000000, 0.0001125800000000, -0.0001125800000000 ] - [ -0.0001904700000000, -0.0000996400000000, 0.0000019100000000 ] - [ -0.0001904700000000, -0.0000019100000000, 0.0000996400000000 ] - [ -0.0005615100000000, 0.0000111400000000, -0.0000111400000000 ] - [ -0.0001039700000000, 0.0000243100000000, 0.0000648800000000 ] - [ -0.0003621300000000, -0.0001966200000000, 0.0001388700000000 ] - [ -0.0000841000000000, -0.0000810700000000, -0.0000299800000000 ] - [ -0.0002212100000000, 0.0000799700000000, 0.0000250300000000 ] - [ -0.0001320300000000, -0.0000074600000000, 0.0000074600000000 ] - [ -0.0001030500000000, 0.0000120100000000, -0.0000144200000000 ] - [ -0.0001030500000000, 0.0000144200000000, -0.0000120100000000 ] - [ -0.0000765700000000, -0.0000146800000000, 0.0000146800000000 ] - [ 0.0005281500000000, 0.0004761100000000, -0.0013296900000000 ] - [ 0.0005281500000000, 0.0013296900000000, -0.0004761100000000 ] - [ -0.0010252500000000, 0.0006748100000000, -0.0006748100000000 ] - [ -0.0004402900000000, -0.0000076200000000, 0.0000076200000000 ] - [ -0.1481498800000000, -0.0978937400000000, 0.0978937400000000 ] - [ -0.0002327800000000, 0.0000630400000000, -0.0000183000000000 ] - [ -0.0001849100000000, -0.0000648500000000, 0.0000648500000000 ] - [ -0.0002327800000000, 0.0000183000000000, -0.0000630400000000 ] - [ 0.0002969500000000, 0.0000885400000000, -0.0000755800000000 ] - [ 0.0002804800000000, 0.0000104900000000, -0.0000104900000000 ] - [ 0.0002969500000000, 0.0000755800000000, -0.0000885400000000 ] - [ 0.0001391300000000, -0.0000056200000000, 0.0000056200000000 ] - [ 0.0003303500000000, 0.0006756500000000, -0.0006756500000000 ] - [ -0.0000984500000000, 0.0000400000000000, 0.0001790400000000 ] - [ -0.0000313900000000, -0.0000765200000000, -0.0000435400000000 ] - [ 0.0002450000000000, -0.0000134600000000, 0.0000134600000000 ] - [ -0.0001007500000000, -0.0001740000000000, 0.0000828200000000 ] - [ -0.0001007500000000, -0.0000828200000000, 0.0001740000000000 ] - [ 0.0000476200000000, -0.0012379500000000, 0.0012379500000000 ] - [ 0.0000319100000000, -0.0001681200000000, -0.0000161500000000 ] - [ 0.0005584200000000, 0.0010451000000000, 0.0014392400000000 ] - [ 0.0004444600000000, -0.0000113700000000, 0.0000113700000000 ] - [ -0.0000771100000000, -0.0007562800000000, 0.0000433200000000 ] - [ -0.0000771100000000, -0.0000433200000000, 0.0007562800000000 ] - [ -0.0000819700000000, -0.0000309600000000, 0.0000071500000000 ] - [ 0.0005584200000000, -0.0014392400000000, -0.0010451000000000 ] - [ -0.0000984500000000, -0.0001790400000000, -0.0000400000000000 ] - [ -0.0002529700000000, 0.0003536600000000, 0.0002705000000000 ] - [ 0.0004963400000000, -0.0001446600000000, 0.0003424500000000 ] - [ 0.0000319700000000, -0.0000155200000000, -0.0000067500000000 ] - [ -0.0000819700000000, -0.0000071500000000, 0.0000309600000000 ] - [ -0.0000313900000000, 0.0000435400000000, 0.0000765200000000 ] - [ 0.0000319100000000, 0.0000161500000000, 0.0001681200000000 ] - [ -0.0002529700000000, -0.0002705000000000, -0.0003536600000000 ] - [ 0.0000319700000000, 0.0000067500000000, 0.0000155200000000 ] - [ 0.0004963400000000, -0.0003424500000000, 0.0001446600000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005288400000000, -0.0004745700000000, 0.0006957900000000 ] - [ 0.0004533300000000, 0.0000172500000000, 0.0000172500000000 ] - [ 0.0010426800000000, 0.0012989400000000, 0.0012989400000000 ] - [ -0.0005288400000000, 0.0006957900000000, -0.0004745700000000 ] - [ 0.0004533300000000, 0.0000172500000000, -0.0000172500000000 ] - [ -0.0005288400000000, -0.0004745700000000, -0.0006957900000000 ] - [ -0.0005288400000000, 0.0006957900000000, 0.0004745700000000 ] - [ 0.0010426800000000, 0.0012989400000000, -0.0012989400000000 ] - [ -0.0005288400000000, -0.0006957900000000, 0.0004745700000000 ] - [ 0.0010426800000000, -0.0012989400000000, -0.0012989400000000 ] - [ 0.0004533300000000, -0.0000172500000000, -0.0000172500000000 ] - [ -0.0005288400000000, 0.0004745700000000, -0.0006957900000000 ] - [ 0.0010426800000000, -0.0012989400000000, 0.0012989400000000 ] - [ -0.0005288400000000, -0.0006957900000000, -0.0004745700000000 ] - [ -0.0005288400000000, 0.0004745700000000, 0.0006957900000000 ] - [ 0.0004533300000000, -0.0000172500000000, 0.0000172500000000 ] - [ 0.0010049800000000, -0.0013418500000000, 0.0013418500000000 ] - [ -0.0005172800000000, -0.0006660600000000, -0.0004675100000000 ] - [ -0.0005172800000000, 0.0004675100000000, 0.0006660600000000 ] - [ 0.0004310300000000, 0.0000066400000000, -0.0000066400000000 ] - [ -0.0005172800000000, -0.0006660600000000, 0.0004675100000000 ] - [ 0.0010049800000000, -0.0013418500000000, -0.0013418500000000 ] - [ 0.0004310300000000, 0.0000066400000000, 0.0000066400000000 ] - [ -0.0005172800000000, 0.0004675100000000, -0.0006660600000000 ] - [ 0.0004310300000000, -0.0000066400000000, 0.0000066400000000 ] - [ -0.0005172800000000, -0.0004675100000000, -0.0006660600000000 ] - [ -0.0005172800000000, 0.0006660600000000, 0.0004675100000000 ] - [ 0.0010049800000000, 0.0013418500000000, -0.0013418500000000 ] - [ -0.0005172800000000, -0.0004675100000000, 0.0006660600000000 ] - [ 0.0004310300000000, -0.0000066400000000, -0.0000066400000000 ] - [ 0.0010049800000000, 0.0013418500000000, 0.0013418500000000 ] - [ -0.0005172800000000, 0.0006660600000000, -0.0004675100000000 ] - [ -0.2287311800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008415200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034141100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0034141100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003213300000000, -0.0004877100000000, -0.0004877100000000 ] - [ -0.0003213300000000, -0.0004877100000000, 0.0004877100000000 ] - [ -0.0003213300000000, 0.0004877100000000, 0.0004877100000000 ] - [ -0.0003213300000000, 0.0004877100000000, -0.0004877100000000 ] - [ -0.0003028000000000, 0.0004852800000000, -0.0004852800000000 ] - [ -0.0003028000000000, 0.0004852800000000, 0.0004852800000000 ] - [ -0.0003028000000000, -0.0004852800000000, 0.0004852800000000 ] - [ -0.0003028000000000, -0.0004852800000000, -0.0004852800000000 ] - [ 0.0022617600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002287700000000, -0.0000191500000000, 0.0000000000000000 ] - [ 0.0002163500000000, 0.0000000000000000, 0.0000102100000000 ] - [ 0.0023090400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0177494700000000, -0.0000499000000000, 0.0000000000000000 ] - [ 0.0002163500000000, 0.0000000000000000, -0.0000102100000000 ] - [ 0.0022617600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002175700000000, -0.0000185600000000, 0.0000000000000000 ] - [ 0.0177494700000000, 0.0000000000000000, -0.0000499000000000 ] - [ 0.0023090400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002163500000000, 0.0000102100000000, 0.0000000000000000 ] - [ 0.0177494700000000, 0.0000000000000000, 0.0000499000000000 ] - [ 0.0001785800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002163500000000, -0.0000102100000000, 0.0000000000000000 ] - [ -0.0002175700000000, 0.0000000000000000, 0.0000185600000000 ] - [ 0.0001951900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002175700000000, 0.0000185600000000, 0.0000000000000000 ] - [ -0.0002175700000000, 0.0000000000000000, -0.0000185600000000 ] - [ 0.0746961000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0177494700000000, 0.0000499000000000, 0.0000000000000000 ] - [ 0.0002287700000000, 0.0000000000000000, 0.0000191500000000 ] - [ 0.0794187800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002287700000000, 0.0000191500000000, 0.0000000000000000 ] - [ 0.0002287700000000, 0.0000000000000000, -0.0000191500000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1480360000000000, 0.0978813400000000, -0.0978813400000000 ] - [ 0.1501700400000000, 0.1024931000000000, 0.1024931000000000 ] - [ 0.1501700400000000, -0.1024931000000000, -0.1024931000000000 ] - [ 0.1480360000000000, -0.0978813400000000, 0.0978813400000000 ] - [ 0.0002280700000000, -0.0000654200000000, 0.0000128900000000 ] - [ 0.0002344600000000, -0.0000600900000000, -0.0000091500000000 ] - [ 0.0002344600000000, 0.0000600900000000, 0.0000091500000000 ] - [ 0.0002280700000000, 0.0000654200000000, -0.0000128900000000 ] - [ 0.0001848600000000, -0.0000871300000000, 0.0000871300000000 ] - [ 0.0001820300000000, -0.0000891000000000, -0.0000891000000000 ] - [ 0.0001820300000000, 0.0000891000000000, 0.0000891000000000 ] - [ 0.0001848600000000, 0.0000871300000000, -0.0000871300000000 ] - [ 0.0002280700000000, -0.0000128900000000, 0.0000654200000000 ] - [ 0.0002344600000000, -0.0000091500000000, -0.0000600900000000 ] - [ 0.0002344600000000, 0.0000091500000000, 0.0000600900000000 ] - [ 0.0002280700000000, 0.0000128900000000, -0.0000654200000000 ] - [ -0.0002939900000000, 0.0000657600000000, 0.0000728100000000 ] - [ -0.0002963700000000, 0.0000636900000000, -0.0000751700000000 ] - [ -0.0002963700000000, -0.0000636900000000, 0.0000751700000000 ] - [ -0.0002939900000000, -0.0000657600000000, -0.0000728100000000 ] - [ -0.0002802600000000, -0.0000198200000000, 0.0000198200000000 ] - [ -0.0002766700000000, -0.0000159100000000, -0.0000159100000000 ] - [ -0.0002766700000000, 0.0000159100000000, 0.0000159100000000 ] - [ -0.0002802600000000, 0.0000198200000000, -0.0000198200000000 ] - [ -0.0002939900000000, -0.0000728100000000, -0.0000657600000000 ] - [ -0.0002963700000000, -0.0000751700000000, 0.0000636900000000 ] - [ -0.0002963700000000, 0.0000751700000000, -0.0000636900000000 ] - [ -0.0002939900000000, 0.0000728100000000, 0.0000657600000000 ] - [ -0.0001372400000000, 0.0000067200000000, -0.0000067200000000 ] - [ -0.0001394300000000, 0.0000045900000000, 0.0000045900000000 ] - [ -0.0001394300000000, -0.0000045900000000, -0.0000045900000000 ] - [ -0.0001372400000000, -0.0000067200000000, 0.0000067200000000 ] - [ -0.0003086000000000, -0.0004832500000000, -0.0004832500000000 ] - [ -0.0003086000000000, 0.0004832500000000, 0.0004832500000000 ] - [ -0.0003185200000000, 0.0004898400000000, -0.0004898400000000 ] - [ -0.0003185200000000, -0.0004898400000000, 0.0004898400000000 ] - [ -0.6125837000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003109800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002699000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003109800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004772800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003889600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004772800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001877100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001741600000000, 0.0008531400000000, -0.0008531400000000 ] - [ 0.0022774500000000, 0.0006739900000000, -0.0025539600000000 ] - [ -0.0000251100000000, -0.0000100300000000, -0.0002876800000000 ] - [ 0.0002241900000000, 0.0000122200000000, -0.0000122200000000 ] - [ 0.0022769100000000, 0.0006810600000000, 0.0025507700000000 ] - [ 0.0022769100000000, -0.0025507700000000, -0.0006810600000000 ] - [ -0.0001741600000000, -0.0008531400000000, 0.0008531400000000 ] - [ -0.0000247000000000, -0.0002942700000000, 0.0000100000000000 ] - [ 0.0022769100000000, 0.0025507700000000, 0.0006810600000000 ] - [ 0.0002241900000000, -0.0000122200000000, 0.0000122200000000 ] - [ -0.0000251100000000, -0.0002876800000000, -0.0000100300000000 ] - [ -0.0000251100000000, 0.0000100300000000, 0.0002876800000000 ] - [ 0.0002166700000000, -0.0000121700000000, -0.0000121700000000 ] - [ 0.0022769100000000, -0.0006810600000000, -0.0025507700000000 ] - [ 0.0022774500000000, 0.0025539600000000, -0.0006739900000000 ] - [ -0.0001602000000000, -0.0008642300000000, -0.0008642300000000 ] - [ 0.0022774500000000, -0.0006739900000000, 0.0025539600000000 ] - [ -0.0000247000000000, 0.0000100000000000, -0.0002942700000000 ] - [ 0.0002166700000000, 0.0000121700000000, 0.0000121700000000 ] - [ -0.0000251100000000, 0.0002876800000000, 0.0000100300000000 ] - [ -0.0000247000000000, -0.0000100000000000, 0.0002942700000000 ] - [ -0.0001602000000000, 0.0008642300000000, 0.0008642300000000 ] - [ -0.0000247000000000, 0.0002942700000000, -0.0000100000000000 ] - [ 0.0022774500000000, -0.0025539600000000, 0.0006739900000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006843100000000, 0.0000898900000000, -0.0001686300000000 ] - [ 0.0002795400000000, 0.0001102800000000, 0.0003545900000000 ] - [ 0.0003628900000000, -0.0005073100000000, 0.0000711300000000 ] - [ -0.0012425400000000, -0.0005411500000000, 0.0010154800000000 ] - [ 0.0002795400000000, 0.0001102800000000, -0.0003545900000000 ] - [ -0.0006843100000000, 0.0000898900000000, 0.0001686300000000 ] - [ -0.0012425400000000, -0.0005411500000000, -0.0010154800000000 ] - [ 0.0003628900000000, -0.0005073100000000, -0.0000711300000000 ] - [ 0.0012286100000000, -0.0005499500000000, 0.0010233200000000 ] - [ -0.0003428800000000, -0.0004874800000000, 0.0000953400000000 ] - [ -0.0002585500000000, 0.0000885100000000, 0.0003315700000000 ] - [ 0.0006695900000000, 0.0001160900000000, -0.0001982500000000 ] - [ -0.0003428800000000, -0.0004874800000000, -0.0000953400000000 ] - [ 0.0012286100000000, -0.0005499500000000, -0.0010233200000000 ] - [ 0.0006695900000000, 0.0001160900000000, 0.0001982500000000 ] - [ -0.0002585500000000, 0.0000885100000000, -0.0003315700000000 ] - [ 0.0000172400000000, -0.0000442200000000, -0.0000629900000000 ] - [ 0.0000240900000000, 0.0000892700000000, 0.0000530500000000 ] - [ -0.0000000300000000, -0.0000442400000000, 0.0000015100000000 ] - [ -0.0000204300000000, 0.0000439100000000, 0.0000021200000000 ] - [ 0.0000240900000000, 0.0000892700000000, -0.0000530500000000 ] - [ 0.0000172400000000, -0.0000442200000000, 0.0000629900000000 ] - [ -0.0000204300000000, 0.0000439100000000, -0.0000021200000000 ] - [ -0.0000000300000000, -0.0000442400000000, -0.0000015100000000 ] - [ -0.0000015800000000, 0.0000222700000000, 0.0000252100000000 ] - [ 0.0000220600000000, -0.0000229100000000, 0.0000244000000000 ] - [ -0.0000026700000000, 0.0000685000000000, 0.0000356200000000 ] - [ -0.0000407400000000, -0.0000223000000000, -0.0000850000000000 ] - [ 0.0000220600000000, -0.0000229100000000, -0.0000244000000000 ] - [ -0.0000015800000000, 0.0000222700000000, -0.0000252100000000 ] - [ -0.0000407400000000, -0.0000223000000000, 0.0000850000000000 ] - [ -0.0000026700000000, 0.0000685000000000, -0.0000356200000000 ] - [ 0.0000083400000000, 0.0002275200000000, 0.0000000000000000 ] - [ -0.0000056100000000, 0.0002163700000000, 0.0000000000000000 ] - [ -0.0000014100000000, -0.0002200600000000, 0.0000000000000000 ] - [ -0.0001226400000000, 0.0177469200000000, 0.0000000000000000 ] - [ 0.0008503600000000, 0.0022584800000000, -0.0025273500000000 ] - [ 0.0008503600000000, 0.0022584800000000, 0.0025273500000000 ] - [ -0.0008672700000000, 0.0022960500000000, -0.0025763100000000 ] - [ -0.0008672700000000, 0.0022960500000000, 0.0025763100000000 ] - [ -0.0000116900000000, -0.0000248700000000, 0.0000117900000000 ] - [ -0.0000116900000000, -0.0000248700000000, -0.0000117900000000 ] - [ 0.0000130200000000, -0.0000244500000000, 0.0000098200000000 ] - [ 0.0000130200000000, -0.0000244500000000, -0.0000098200000000 ] - [ 0.0000469500000000, -0.0223973400000000, 0.0000000000000000 ] - [ -0.0057157300000000, 0.0015163200000000, 0.0000000000000000 ] - [ 0.0000054300000000, -0.0002599000000000, 0.0000094600000000 ] - [ 0.0000096000000000, -0.0041094400000000, 0.0000000000000000 ] - [ 0.0013350400000000, 0.0005450700000000, 0.0000000000000000 ] - [ 0.0000054300000000, -0.0002599000000000, -0.0000094600000000 ] - [ -0.0000150400000000, 0.0003062600000000, 0.0000000000000000 ] - [ 0.0000908700000000, 0.0000808200000000, 0.0000000000000000 ] - [ -0.0000004000000000, 0.0001008600000000, 0.0000133600000000 ] - [ 0.0000162100000000, 0.0000083300000000, 0.0000000000000000 ] - [ -0.0000912200000000, -0.0000813600000000, 0.0000000000000000 ] - [ -0.0000004000000000, 0.0001008600000000, -0.0000133600000000 ] - [ -0.0000059000000000, 0.0000072900000000, 0.0000000000000000 ] - [ 0.0000902500000000, -0.0000964900000000, 0.0000000000000000 ] - [ -0.0000079800000000, -0.0008257100000000, -0.0000031700000000 ] - [ 0.0000067700000000, -0.0001803000000000, 0.0000000000000000 ] - [ -0.0000903200000000, 0.0001104100000000, 0.0000000000000000 ] - [ -0.0000079800000000, -0.0008257100000000, 0.0000031700000000 ] - [ -0.0000149700000000, -0.0000377300000000, 0.0000000000000000 ] - [ -0.0013558000000000, 0.0005155900000000, 0.0000000000000000 ] - [ 0.0000000800000000, 0.0001010600000000, 0.0000163400000000 ] - [ 0.0000145400000000, 0.0001861400000000, 0.0000000000000000 ] - [ 0.0058163900000000, 0.0015943000000000, 0.0000000000000000 ] - [ 0.0000000800000000, 0.0001010600000000, -0.0000163400000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003225400000000, -0.0000270300000000, 0.0000270300000000 ] - [ 0.0002360800000000, 0.0001583800000000, 0.0001326800000000 ] - [ 0.0002360800000000, -0.0001326800000000, -0.0001583800000000 ] - [ -0.0000339100000000, -0.0014303300000000, 0.0014303300000000 ] - [ 0.0002360800000000, 0.0001583800000000, -0.0001326800000000 ] - [ -0.0003225400000000, -0.0000270300000000, -0.0000270300000000 ] - [ -0.0000339100000000, -0.0014303300000000, -0.0014303300000000 ] - [ 0.0002360800000000, -0.0001326800000000, 0.0001583800000000 ] - [ -0.0000339100000000, 0.0014303300000000, -0.0014303300000000 ] - [ 0.0002360800000000, 0.0001326800000000, 0.0001583800000000 ] - [ 0.0002360800000000, -0.0001583800000000, -0.0001326800000000 ] - [ -0.0003225400000000, 0.0000270300000000, -0.0000270300000000 ] - [ 0.0002360800000000, 0.0001326800000000, -0.0001583800000000 ] - [ -0.0000339100000000, 0.0014303300000000, 0.0014303300000000 ] - [ -0.0003225400000000, 0.0000270300000000, 0.0000270300000000 ] - [ 0.0002360800000000, -0.0001583800000000, 0.0001326800000000 ] - [ 0.0000993600000000, 0.0001838900000000, 0.0000272200000000 ] - [ -0.0004541700000000, 0.0007404400000000, 0.0007404400000000 ] - [ -0.0002573700000000, 0.0000186400000000, 0.0000186400000000 ] - [ 0.0000993600000000, 0.0000272200000000, 0.0001838900000000 ] - [ -0.0004541700000000, 0.0007404400000000, -0.0007404400000000 ] - [ 0.0000993600000000, 0.0001838900000000, -0.0000272200000000 ] - [ 0.0000993600000000, 0.0000272200000000, -0.0001838900000000 ] - [ -0.0002573700000000, 0.0000186400000000, -0.0000186400000000 ] - [ 0.0000993600000000, -0.0000272200000000, -0.0001838900000000 ] - [ -0.0002573700000000, -0.0000186400000000, -0.0000186400000000 ] - [ -0.0004541700000000, -0.0007404400000000, -0.0007404400000000 ] - [ 0.0000993600000000, -0.0001838900000000, -0.0000272200000000 ] - [ -0.0002573700000000, -0.0000186400000000, 0.0000186400000000 ] - [ 0.0000993600000000, -0.0000272200000000, 0.0001838900000000 ] - [ 0.0000993600000000, -0.0001838900000000, 0.0000272200000000 ] - [ -0.0004541700000000, -0.0007404400000000, 0.0007404400000000 ] - [ 0.0022664800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022664800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001856400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0793211000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001594900000000, 0.0006804900000000, -0.0006804900000000 ] - [ -0.0001594900000000, 0.0006804900000000, 0.0006804900000000 ] - [ -0.0001594900000000, -0.0006804900000000, 0.0006804900000000 ] - [ -0.0001594900000000, -0.0006804900000000, -0.0006804900000000 ] - [ 0.0002174800000000, -0.0002916200000000, -0.0002916200000000 ] - [ 0.0002174800000000, -0.0002916200000000, 0.0002916200000000 ] - [ 0.0002174800000000, 0.0002916200000000, 0.0002916200000000 ] - [ 0.0002174800000000, 0.0002916200000000, -0.0002916200000000 ] - [ -0.1024540800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015591500000000, -0.0032189800000000, 0.0000000000000000 ] - [ 0.0005285500000000, 0.0000000000000000, 0.0009350400000000 ] - [ 0.0124703800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005285500000000, 0.0009350400000000, 0.0000000000000000 ] - [ 0.0005285500000000, 0.0000000000000000, -0.0009350400000000 ] - [ -0.0001317400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000887600000000, 0.0000032700000000, 0.0000000000000000 ] - [ 0.0000949600000000, 0.0000000000000000, 0.0000007500000000 ] - [ -0.0000758000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000949600000000, 0.0000007500000000, 0.0000000000000000 ] - [ 0.0000949600000000, 0.0000000000000000, -0.0000007500000000 ] - [ -0.0001531300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000949600000000, -0.0000007500000000, 0.0000000000000000 ] - [ 0.0015591500000000, 0.0000000000000000, 0.0032189800000000 ] - [ -0.0002806500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000887600000000, -0.0000032700000000, 0.0000000000000000 ] - [ 0.0015591500000000, 0.0000000000000000, -0.0032189800000000 ] - [ -0.0001531300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005285500000000, -0.0009350400000000, 0.0000000000000000 ] - [ -0.0000887600000000, 0.0000000000000000, -0.0000032700000000 ] - [ -0.0002806500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015591500000000, 0.0032189800000000, 0.0000000000000000 ] - [ -0.0000887600000000, 0.0000000000000000, 0.0000032700000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003052900000000, 0.0000150900000000, -0.0000150900000000 ] - [ -0.0002288300000000, -0.0001510100000000, -0.0001163000000000 ] - [ -0.0002288300000000, 0.0001163000000000, 0.0001510100000000 ] - [ 0.0000019400000000, 0.0014513900000000, -0.0014513900000000 ] - [ -0.0002288300000000, -0.0001510100000000, 0.0001163000000000 ] - [ 0.0003052900000000, 0.0000150900000000, 0.0000150900000000 ] - [ 0.0000019400000000, 0.0014513900000000, 0.0014513900000000 ] - [ -0.0002288300000000, 0.0001163000000000, -0.0001510100000000 ] - [ 0.0000019400000000, -0.0014513900000000, 0.0014513900000000 ] - [ -0.0002288300000000, -0.0001163000000000, -0.0001510100000000 ] - [ -0.0002288300000000, 0.0001510100000000, 0.0001163000000000 ] - [ 0.0003052900000000, -0.0000150900000000, 0.0000150900000000 ] - [ -0.0002288300000000, -0.0001163000000000, 0.0001510100000000 ] - [ 0.0000019400000000, -0.0014513900000000, -0.0014513900000000 ] - [ 0.0003052900000000, -0.0000150900000000, -0.0000150900000000 ] - [ -0.0002288300000000, 0.0001510100000000, -0.0001163000000000 ] - [ -0.0001020100000000, -0.0001942200000000, -0.0000219400000000 ] - [ 0.0004673000000000, -0.0007226300000000, -0.0007226300000000 ] - [ 0.0002668600000000, -0.0000282200000000, -0.0000282200000000 ] - [ -0.0001020100000000, -0.0000219400000000, -0.0001942200000000 ] - [ 0.0004673000000000, -0.0007226300000000, 0.0007226300000000 ] - [ -0.0001020100000000, -0.0001942200000000, 0.0000219400000000 ] - [ -0.0001020100000000, -0.0000219400000000, 0.0001942200000000 ] - [ 0.0002668600000000, -0.0000282200000000, 0.0000282200000000 ] - [ -0.0001020100000000, 0.0000219400000000, 0.0001942200000000 ] - [ 0.0002668600000000, 0.0000282200000000, 0.0000282200000000 ] - [ 0.0004673000000000, 0.0007226300000000, 0.0007226300000000 ] - [ -0.0001020100000000, 0.0001942200000000, 0.0000219400000000 ] - [ 0.0002668600000000, 0.0000282200000000, -0.0000282200000000 ] - [ -0.0001020100000000, 0.0000219400000000, -0.0001942200000000 ] - [ -0.0001020100000000, 0.0001942200000000, -0.0000219400000000 ] - [ 0.0004673000000000, 0.0007226300000000, -0.0007226300000000 ] - [ -0.0023020800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023020800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001851500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0747937000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001738500000000, -0.0006734300000000, 0.0006734300000000 ] - [ 0.0001738500000000, -0.0006734300000000, -0.0006734300000000 ] - [ 0.0001738500000000, 0.0006734300000000, -0.0006734300000000 ] - [ 0.0001738500000000, 0.0006734300000000, 0.0006734300000000 ] - [ -0.0002231500000000, 0.0002913100000000, 0.0002913100000000 ] - [ -0.0002231500000000, 0.0002913100000000, -0.0002913100000000 ] - [ -0.0002231500000000, -0.0002913100000000, -0.0002913100000000 ] - [ -0.0002231500000000, -0.0002913100000000, 0.0002913100000000 ] - [ 0.0977232900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015498200000000, 0.0031709000000000, 0.0000000000000000 ] - [ -0.0005312700000000, 0.0000000000000000, -0.0009440300000000 ] - [ -0.0122048400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005312700000000, -0.0009440300000000, 0.0000000000000000 ] - [ -0.0005312700000000, 0.0000000000000000, 0.0009440300000000 ] - [ 0.0001265600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000885200000000, -0.0000089700000000, 0.0000000000000000 ] - [ -0.0000951900000000, 0.0000000000000000, 0.0000068300000000 ] - [ 0.0000780100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000951900000000, 0.0000068300000000, 0.0000000000000000 ] - [ -0.0000951900000000, 0.0000000000000000, -0.0000068300000000 ] - [ 0.0001482400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000951900000000, -0.0000068300000000, 0.0000000000000000 ] - [ -0.0015498200000000, 0.0000000000000000, -0.0031709000000000 ] - [ 0.0002964600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000885200000000, 0.0000089700000000, 0.0000000000000000 ] - [ -0.0015498200000000, 0.0000000000000000, 0.0031709000000000 ] - [ 0.0001482400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005312700000000, 0.0009440300000000, 0.0000000000000000 ] - [ 0.0000885200000000, 0.0000000000000000, 0.0000089700000000 ] - [ 0.0002964600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015498200000000, -0.0031709000000000, 0.0000000000000000 ] - [ 0.0000885200000000, 0.0000000000000000, -0.0000089700000000 ]