# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/066c4c6f-0cf6-4ec6-94e3-ba50df5b1d0d/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 Rb2NaBiF6 / Fm-3m (225) / materials id 560037](https://mdr.nims.go.jp/datasets/1b225516-df5c-4b28-8108-08b522ac2aae) ## 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, 4.507319535000000, 4.507319535000000 ] # a - [ 4.507319535000000, 0.000000000000000, 4.507319535000000 ] # b - [ 4.507319535000000, 4.507319535000000, 0.000000000000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: F # 5 coordinates: [ 0.249380690000000, 0.750619310000000, 0.249380690000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.249380690000000, 0.750619310000000, 0.750619310000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.750619310000000, 0.249380690000000, 0.750619310000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.750619310000000, 0.750619310000000, 0.249380690000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.249380690000000, 0.249380690000000, 0.750619310000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.750619310000000, 0.249380690000000, 0.249380690000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.110930675342058, 0.110930675342058, 0.110930675342058 ] # a* - [ 0.110930675342058, -0.110930675342058, 0.110930675342058 ] # b* - [ 0.110930675342058, 0.110930675342058, -0.110930675342058 ] # c*unit_cell: lattice: - [ 9.014639069999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.014639069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.014639069999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.749380690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.750619310000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.250619310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.249380690000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.249380690000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.750619310000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.750619310000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.249380690000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.749380690000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.250619310000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.250619310000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.749380690000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.249380690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.250619310000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.750619310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.749380690000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 9.014639069999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.014639069999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.014639069999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.749380690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.750619310000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.250619310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.749380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.249380690000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.249380690000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.750619310000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.500000000000000, 0.750619310000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.249380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.249380690000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.000000000000000, 0.749380690000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.250619310000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.250619310000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.749380690000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.000000000000000, 0.249380690000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.250619310000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.750619310000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250619310000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.749380690000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.749380690000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0109138300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007694500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007692100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0047441700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014240100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016423400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014240100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016423400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006146400000000, -0.0013210100000000, -0.0013210100000000 ] - [ 0.0006146400000000, 0.0013210100000000, 0.0013210100000000 ] - [ 0.0006094800000000, 0.0013279600000000, -0.0013279600000000 ] - [ 0.0006094800000000, -0.0013279600000000, 0.0013279600000000 ] - [ 0.0015488900000000, 0.0050476400000000, 0.0050476400000000 ] - [ 0.0015488900000000, -0.0050476400000000, -0.0050476400000000 ] - [ 0.0015792600000000, -0.0050177300000000, 0.0050177300000000 ] - [ 0.0015792600000000, 0.0050177300000000, -0.0050177300000000 ] - [ -0.0005711300000000, -0.0015472000000000, 0.0016445300000000 ] - [ 0.0022296600000000, 0.0000129200000000, 0.0000129200000000 ] - [ 0.0000101300000000, -0.0009587900000000, 0.0001823500000000 ] - [ 0.0000101300000000, 0.0001823500000000, -0.0009587900000000 ] - [ -0.0005711300000000, 0.0016445300000000, -0.0015472000000000 ] - [ -0.0016683700000000, 0.0000465000000000, 0.0000465000000000 ] - [ 0.0000101300000000, 0.0009587900000000, -0.0001823500000000 ] - [ 0.0022296600000000, -0.0000129200000000, -0.0000129200000000 ] - [ -0.0005711300000000, 0.0015472000000000, -0.0016445300000000 ] - [ -0.0005711300000000, -0.0016445300000000, 0.0015472000000000 ] - [ 0.0000101300000000, -0.0001823500000000, 0.0009587900000000 ] - [ -0.0016683700000000, -0.0000465000000000, -0.0000465000000000 ] - [ -0.0005265200000000, 0.0014948900000000, 0.0016191500000000 ] - [ -0.0016166800000000, -0.0000488100000000, 0.0000488100000000 ] - [ 0.0000128900000000, 0.0010247200000000, 0.0001824900000000 ] - [ -0.0005265200000000, -0.0016191500000000, -0.0014948900000000 ] - [ 0.0000128900000000, -0.0001824900000000, -0.0010247200000000 ] - [ 0.0021554000000000, -0.0000032100000000, 0.0000032100000000 ] - [ 0.0000128900000000, -0.0010247200000000, -0.0001824900000000 ] - [ -0.0016166800000000, 0.0000488100000000, -0.0000488100000000 ] - [ -0.0005265200000000, -0.0014948900000000, -0.0016191500000000 ] - [ 0.0000128900000000, 0.0001824900000000, 0.0010247200000000 ] - [ -0.0005265200000000, 0.0016191500000000, 0.0014948900000000 ] - [ 0.0021554000000000, 0.0000032100000000, -0.0000032100000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006107900000000, -0.0013282500000000, -0.0013282500000000 ] - [ 0.0006174000000000, -0.0013197900000000, -0.0013197900000000 ] - [ 0.0006107900000000, 0.0013282500000000, 0.0013282500000000 ] - [ 0.0006174000000000, 0.0013197900000000, 0.0013197900000000 ] - [ 0.0006174000000000, 0.0013197900000000, -0.0013197900000000 ] - [ 0.0006107900000000, 0.0013282500000000, -0.0013282500000000 ] - [ 0.0006174000000000, -0.0013197900000000, 0.0013197900000000 ] - [ 0.0006107900000000, -0.0013282500000000, 0.0013282500000000 ] - [ -0.0415465200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003398700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004269600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004269600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0176503900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013722400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016167400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016167400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023947600000000, 0.0000047500000000, 0.0000000000000000 ] - [ 0.0074798900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0023947600000000, -0.0000047500000000, 0.0000000000000000 ] - [ 0.0023947600000000, 0.0000000000000000, -0.0000047500000000 ] - [ 0.0023947600000000, 0.0000000000000000, 0.0000047500000000 ] - [ 0.0064059900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004268900000000, -0.0000184300000000, 0.0000000000000000 ] - [ -0.0003441300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004268900000000, 0.0000184300000000, 0.0000000000000000 ] - [ 0.0004268900000000, 0.0000000000000000, 0.0000184300000000 ] - [ 0.0004268900000000, 0.0000000000000000, -0.0000184300000000 ] - [ -0.0003949800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004350100000000, -0.0000222400000000, 0.0000000000000000 ] - [ 0.0004372400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004350100000000, 0.0000222400000000, 0.0000000000000000 ] - [ -0.0010115700000000, 0.0000000000000000, 0.0000242900000000 ] - [ -0.0010115700000000, 0.0000000000000000, -0.0000242900000000 ] - [ 0.0004045100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010115700000000, -0.0000242900000000, 0.0000000000000000 ] - [ 0.0004372400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010115700000000, 0.0000242900000000, 0.0000000000000000 ] - [ -0.0004350100000000, 0.0000000000000000, 0.0000222400000000 ] - [ -0.0004350100000000, 0.0000000000000000, -0.0000222400000000 ] - [ 0.0004045100000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015793100000000, 0.0050243800000000, 0.0050243800000000 ] - [ 0.0015509400000000, 0.0050471200000000, 0.0050471200000000 ] - [ 0.0015793100000000, -0.0050243800000000, -0.0050243800000000 ] - [ 0.0015509400000000, -0.0050471200000000, -0.0050471200000000 ] - [ 0.0015509400000000, -0.0050471200000000, 0.0050471200000000 ] - [ 0.0015793100000000, -0.0050243800000000, 0.0050243800000000 ] - [ 0.0015509400000000, 0.0050471200000000, -0.0050471200000000 ] - [ 0.0015793100000000, 0.0050243800000000, -0.0050243800000000 ] - [ 0.0176486400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013621100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016267700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016267700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1745479100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0051744300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0061893800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0061893800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052366700000000, -0.0000052000000000, 0.0000000000000000 ] - [ 0.0606623800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052366700000000, 0.0000052000000000, 0.0000000000000000 ] - [ -0.0052366700000000, 0.0000000000000000, 0.0000052000000000 ] - [ -0.0052366700000000, 0.0000000000000000, -0.0000052000000000 ] - [ 0.0648516600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016448700000000, -0.0000202100000000, 0.0000000000000000 ] - [ 0.0014941400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016448700000000, 0.0000202100000000, 0.0000000000000000 ] - [ -0.0016448700000000, 0.0000000000000000, 0.0000202100000000 ] - [ -0.0016448700000000, 0.0000000000000000, -0.0000202100000000 ] - [ 0.0014684600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015983000000000, -0.0000246400000000, 0.0000000000000000 ] - [ -0.0016709800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015983000000000, 0.0000246400000000, 0.0000000000000000 ] - [ 0.0096304900000000, 0.0000000000000000, 0.0001883700000000 ] - [ 0.0096304900000000, 0.0000000000000000, -0.0001883700000000 ] - [ -0.0017291500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0096304900000000, -0.0001883700000000, 0.0000000000000000 ] - [ -0.0016709800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0096304900000000, 0.0001883700000000, 0.0000000000000000 ] - [ 0.0015983000000000, 0.0000000000000000, 0.0000246400000000 ] - [ 0.0015983000000000, 0.0000000000000000, -0.0000246400000000 ] - [ -0.0017291500000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005302300000000, 0.0000081100000000, 0.0016220800000000 ] - [ 0.0000063400000000, 0.0000463200000000, 0.0001844400000000 ] - [ 0.0000172000000000, -0.0000493100000000, -0.0001798900000000 ] - [ -0.0005660200000000, -0.0000082800000000, -0.0016405300000000 ] - [ -0.0005660200000000, -0.0000082800000000, 0.0016405300000000 ] - [ 0.0000172000000000, -0.0000493100000000, 0.0001798900000000 ] - [ 0.0000063400000000, 0.0000463200000000, -0.0001844400000000 ] - [ -0.0005302300000000, 0.0000081100000000, -0.0016220800000000 ] - [ 0.0023941800000000, -0.0000415000000000, 0.0000000000000000 ] - [ 0.0004257100000000, 0.0000011100000000, 0.0000000000000000 ] - [ -0.0004372300000000, -0.0000026300000000, 0.0000000000000000 ] - [ -0.0010138400000000, 0.0000022900000000, 0.0000000000000000 ] - [ -0.0052372500000000, -0.0000131600000000, 0.0000000000000000 ] - [ -0.0016490100000000, 0.0000094300000000, 0.0000000000000000 ] - [ 0.0015972900000000, -0.0000046000000000, 0.0000000000000000 ] - [ 0.0096312400000000, 0.0001429100000000, 0.0000000000000000 ] - [ -0.0071978100000000, -0.0001307400000000, 0.0000000000000000 ] - [ 0.0034214700000000, 0.0025283000000000, 0.0000000000000000 ] - [ 0.0009246500000000, 0.0001005100000000, 0.0000000000000000 ] - [ -0.0010859900000000, -0.0000012600000000, 0.0000165800000000 ] - [ -0.0010859900000000, -0.0000012600000000, -0.0000165800000000 ] - [ 0.0033688100000000, -0.0024960200000000, 0.0000000000000000 ] - [ -0.0001663800000000, -0.0000231900000000, 0.0000000000000000 ] - [ 0.0004644600000000, -0.0003644100000000, 0.0000000000000000 ] - [ -0.0008267200000000, 0.0000233800000000, 0.0000000000000000 ] - [ -0.0004871200000000, -0.0000072400000000, 0.0000428400000000 ] - [ -0.0004871200000000, -0.0000072400000000, -0.0000428400000000 ] - [ 0.0004231500000000, 0.0003592500000000, 0.0000000000000000 ] - [ 0.0010849300000000, -0.0000278800000000, 0.0000000000000000 ] - [ -0.0004282100000000, -0.0003594500000000, 0.0000000000000000 ] - [ 0.0001666600000000, 0.0000206400000000, 0.0000000000000000 ] - [ 0.0005845800000000, 0.0000017600000000, 0.0000229600000000 ] - [ 0.0005845800000000, 0.0000017600000000, -0.0000229600000000 ] - [ -0.0004782800000000, 0.0003642200000000, 0.0000000000000000 ] - [ 0.0004088100000000, -0.0000188300000000, 0.0000000000000000 ] - [ -0.0027499200000000, 0.0036450300000000, 0.0000000000000000 ] - [ 0.0016383200000000, 0.0000271800000000, 0.0000000000000000 ] - [ 0.0005846300000000, -0.0000025200000000, 0.0000237900000000 ] - [ 0.0005846300000000, -0.0000025200000000, -0.0000237900000000 ] - [ -0.0028118500000000, -0.0037170200000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015093000000000, 0.0021999800000000, 0.0015093000000000 ] - [ -0.0009854400000000, -0.0016411500000000, 0.0009854400000000 ] - [ 0.0009854400000000, -0.0016411500000000, 0.0009854400000000 ] - [ 0.0015093000000000, 0.0021999800000000, 0.0015093000000000 ] - [ 0.0015093000000000, 0.0021999800000000, -0.0015093000000000 ] - [ 0.0009854400000000, -0.0016411500000000, -0.0009854400000000 ] - [ -0.0009854400000000, -0.0016411500000000, -0.0009854400000000 ] - [ -0.0015093000000000, 0.0021999800000000, -0.0015093000000000 ] - [ 0.0000000000000000, 0.0074976500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004213900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003653200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004213900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016793800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0014715300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016793800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0607824100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0996727700000000, 0.0000000000000000 ] - [ 0.0035549000000000, 0.0033914900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0271256700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0033914900000000, 0.0035549000000000 ] - [ 0.0000000000000000, 0.0033914900000000, -0.0035549000000000 ] - [ -0.0035549000000000, 0.0033914900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019110700000000, 0.0000000000000000 ] - [ -0.0004803000000000, -0.0004498800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010580300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027506600000000, 0.0069492500000000 ] - [ 0.0000000000000000, -0.0027506600000000, -0.0069492500000000 ] - [ 0.0004803000000000, -0.0004498800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009068500000000, 0.0000000000000000 ] - [ -0.0004843400000000, 0.0004411100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001141000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004411100000000, -0.0004843400000000 ] - [ 0.0000000000000000, 0.0004411100000000, 0.0004843400000000 ] - [ 0.0004843400000000, 0.0004411100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019110700000000, 0.0000000000000000 ] - [ 0.0069492500000000, -0.0027506600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010580300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004498800000000, -0.0004803000000000 ] - [ 0.0000000000000000, -0.0004498800000000, 0.0004803000000000 ] - [ -0.0069492500000000, -0.0027506600000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015340600000000, -0.0021856800000000, -0.0015340600000000 ] - [ 0.0010009500000000, 0.0016430800000000, -0.0010009500000000 ] - [ -0.0010009500000000, 0.0016430800000000, -0.0010009500000000 ] - [ -0.0015340600000000, -0.0021856800000000, -0.0015340600000000 ] - [ -0.0015340600000000, -0.0021856800000000, 0.0015340600000000 ] - [ -0.0010009500000000, 0.0016430800000000, 0.0010009500000000 ] - [ 0.0010009500000000, 0.0016430800000000, 0.0010009500000000 ] - [ 0.0015340600000000, -0.0021856800000000, 0.0015340600000000 ] - [ 0.0000000000000000, -0.0063743900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004283700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003749900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004283700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017170800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014990500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017170800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0647285000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.1024402100000000, 0.0000000000000000 ] - [ -0.0034621700000000, -0.0033991400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0274269600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0033991400000000, -0.0034621700000000 ] - [ 0.0000000000000000, -0.0033991400000000, 0.0034621700000000 ] - [ 0.0034621700000000, -0.0033991400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019687500000000, 0.0000000000000000 ] - [ 0.0005361600000000, 0.0004610000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011026700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028164500000000, -0.0069394700000000 ] - [ 0.0000000000000000, 0.0028164500000000, 0.0069394700000000 ] - [ -0.0005361600000000, 0.0004610000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008647600000000, 0.0000000000000000 ] - [ 0.0005329100000000, -0.0004472400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000501600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004472400000000, 0.0005329100000000 ] - [ 0.0000000000000000, -0.0004472400000000, -0.0005329100000000 ] - [ -0.0005329100000000, -0.0004472400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019687500000000, 0.0000000000000000 ] - [ -0.0069394700000000, 0.0028164500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011026700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004610000000000, 0.0005361600000000 ] - [ 0.0000000000000000, 0.0004610000000000, -0.0005361600000000 ] - [ 0.0069394700000000, 0.0028164500000000, 0.0000000000000000 ]