# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84d327a3-4369-4d9c-a7c5-aaa49e7f6640/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 Cs2RbNF6 / Fm-3m (225) / materials id 989519](https://mdr.nims.go.jp/datasets/2fd26871-0782-4647-a15f-2f41898d57bd) ## 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, 4.473486200000000, 4.473486200000000 ] # a - [ 4.473486200000000, 0.000000000000000, 4.473486200000000 ] # b - [ 4.473486200000000, 4.473486200000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: F # 5 coordinates: [ 0.203100030000000, 0.796899970000000, 0.796899970000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.203100030000000, 0.203100030000000, 0.796899970000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.796899970000000, 0.796899970000000, 0.203100030000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.203100030000000, 0.796899970000000, 0.203100030000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.796899970000000, 0.203100030000000, 0.796899970000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.796899970000000, 0.203100030000000, 0.203100030000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ -0.111769652938686, 0.111769652938686, 0.111769652938686 ] # a* - [ 0.111769652938686, -0.111769652938686, 0.111769652938686 ] # b* - [ 0.111769652938686, 0.111769652938686, -0.111769652938686 ] # c*unit_cell: lattice: - [ 8.946972400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.946972400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.946972400000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.296899970000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.703100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.296899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.203100030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.296899970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.703100030000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.296899970000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.703100030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.796899970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.703100030000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.796899970000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.203100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.796899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.203100030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.296899970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.203100030000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.796899970000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.703100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.296899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.703100030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.796899970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.203100030000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22supercell: lattice: - [ 8.946972400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.946972400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.946972400000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.296899970000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.703100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.296899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.000000000000000, 0.203100030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.500000000000000, 0.296899970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.703100030000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.296899970000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.203100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.796899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.000000000000000, 0.703100030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 27 coordinates: [ 0.500000000000000, 0.796899970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 28 coordinates: [ 0.703100030000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 29 coordinates: [ 0.796899970000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 30 coordinates: [ 0.500000000000000, 0.500000000000000, 0.203100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.796899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.203100030000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 33 coordinates: [ 0.000000000000000, 0.296899970000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 34 coordinates: [ 0.203100030000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 35 coordinates: [ 0.796899970000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.703100030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 37 coordinates: [ 0.500000000000000, 0.000000000000000, 0.296899970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.703100030000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 39 coordinates: [ 0.000000000000000, 0.796899970000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 40 coordinates: [ 0.203100030000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0185970700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017553300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010665200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017553300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014724300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0053406100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014724300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011435000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010671800000000, -0.0018875700000000, -0.0018875700000000 ] - [ 0.0010671800000000, 0.0018875700000000, 0.0018875700000000 ] - [ 0.0010612000000000, 0.0019012100000000, -0.0019012100000000 ] - [ 0.0010612000000000, -0.0019012100000000, 0.0019012100000000 ] - [ 0.0010409100000000, 0.0043884400000000, -0.0043884400000000 ] - [ 0.0010409100000000, -0.0043884400000000, 0.0043884400000000 ] - [ 0.0010081900000000, -0.0044192900000000, -0.0044192900000000 ] - [ 0.0010081900000000, 0.0044192900000000, 0.0044192900000000 ] - [ 0.0014211600000000, -0.0000013000000000, -0.0000013000000000 ] - [ 0.0006918100000000, -0.0001209500000000, -0.0018045800000000 ] - [ 0.0000288800000000, 0.0001564000000000, -0.0017074000000000 ] - [ 0.0006918100000000, -0.0018045800000000, -0.0001209500000000 ] - [ 0.0007497900000000, -0.0017937900000000, 0.0001751000000000 ] - [ -0.0015555900000000, -0.0001073800000000, -0.0001073800000000 ] - [ 0.0014211600000000, 0.0000013000000000, 0.0000013000000000 ] - [ 0.0000288800000000, -0.0001564000000000, 0.0017074000000000 ] - [ 0.0006918100000000, 0.0001209500000000, 0.0018045800000000 ] - [ 0.0000288800000000, 0.0017074000000000, -0.0001564000000000 ] - [ 0.0000308000000000, 0.0017267600000000, 0.0001568200000000 ] - [ -0.0015555900000000, 0.0001073800000000, 0.0001073800000000 ] - [ -0.0015620200000000, 0.0001046900000000, -0.0001046900000000 ] - [ 0.0000308000000000, -0.0001568200000000, -0.0017267600000000 ] - [ 0.0007497900000000, 0.0001751000000000, -0.0017937900000000 ] - [ 0.0007497900000000, 0.0017937900000000, -0.0001751000000000 ] - [ 0.0006918100000000, 0.0018045800000000, 0.0001209500000000 ] - [ 0.0013890700000000, 0.0000052300000000, -0.0000052300000000 ] - [ -0.0015620200000000, -0.0001046900000000, 0.0001046900000000 ] - [ 0.0007497900000000, -0.0001751000000000, 0.0017937900000000 ] - [ 0.0000308000000000, 0.0001568200000000, 0.0017267600000000 ] - [ 0.0000308000000000, -0.0017267600000000, -0.0001568200000000 ] - [ 0.0000288800000000, -0.0017074000000000, 0.0001564000000000 ] - [ 0.0013890700000000, -0.0000052300000000, 0.0000052300000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010223200000000, -0.0019025300000000, -0.0019025300000000 ] - [ 0.0010223200000000, -0.0019025300000000, 0.0019025300000000 ] - [ 0.0010223200000000, 0.0019025300000000, 0.0019025300000000 ] - [ 0.0010223200000000, 0.0019025300000000, -0.0019025300000000 ] - [ 0.0010305500000000, 0.0018863100000000, -0.0018863100000000 ] - [ 0.0010305500000000, 0.0018863100000000, 0.0018863100000000 ] - [ 0.0010305500000000, -0.0018863100000000, 0.0018863100000000 ] - [ 0.0010305500000000, -0.0018863100000000, -0.0018863100000000 ] - [ -0.0401549400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006608100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007257200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007257200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019077000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019077000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019179100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0189992600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0087817300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002522800000000, 0.0000000000000000, 0.0000242500000000 ] - [ 0.0002522800000000, 0.0000000000000000, -0.0000242500000000 ] - [ 0.0002522800000000, 0.0000242500000000, 0.0000000000000000 ] - [ -0.0014016600000000, -0.0000062100000000, 0.0000000000000000 ] - [ 0.0079071000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010029400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005195500000000, 0.0000000000000000, 0.0000014100000000 ] - [ 0.0005195500000000, 0.0000000000000000, -0.0000014100000000 ] - [ 0.0005195500000000, 0.0000014100000000, 0.0000000000000000 ] - [ -0.0005979500000000, -0.0000190400000000, 0.0000000000000000 ] - [ -0.0009701300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010573100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014016600000000, 0.0000000000000000, 0.0000062100000000 ] - [ -0.0014016600000000, 0.0000000000000000, -0.0000062100000000 ] - [ -0.0005979500000000, 0.0000190400000000, 0.0000000000000000 ] - [ 0.0005195500000000, -0.0000014100000000, 0.0000000000000000 ] - [ 0.0010658900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010573100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005979500000000, 0.0000000000000000, 0.0000190400000000 ] - [ -0.0005979500000000, 0.0000000000000000, -0.0000190400000000 ] - [ -0.0014016600000000, 0.0000062100000000, 0.0000000000000000 ] - [ 0.0002522800000000, -0.0000242500000000, 0.0000000000000000 ] - [ 0.0010658900000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009836800000000, 0.0044097000000000, -0.0044097000000000 ] - [ 0.0009836800000000, 0.0044097000000000, 0.0044097000000000 ] - [ 0.0009836800000000, -0.0044097000000000, 0.0044097000000000 ] - [ 0.0009836800000000, -0.0044097000000000, -0.0044097000000000 ] - [ 0.0009885500000000, -0.0044013400000000, -0.0044013400000000 ] - [ 0.0009885500000000, -0.0044013400000000, 0.0044013400000000 ] - [ 0.0009885500000000, 0.0044013400000000, 0.0044013400000000 ] - [ 0.0009885500000000, 0.0044013400000000, -0.0044013400000000 ] - [ -0.0018769000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018769000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019000500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0188720700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1008395200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052645100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0044354000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0044354000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024206200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014197900000000, 0.0000000000000000, -0.0000160500000000 ] - [ 0.0014197900000000, 0.0000000000000000, 0.0000160500000000 ] - [ 0.0252432500000000, 0.0001120600000000, 0.0000000000000000 ] - [ -0.0023896100000000, 0.0000125300000000, 0.0000000000000000 ] - [ -0.0024509500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024206200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0252432500000000, 0.0000000000000000, 0.0001120600000000 ] - [ 0.0252432500000000, 0.0000000000000000, -0.0001120600000000 ] - [ 0.0014197900000000, -0.0000160500000000, 0.0000000000000000 ] - [ -0.0013644000000000, 0.0000112800000000, 0.0000000000000000 ] - [ -0.0024509500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028062900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013644000000000, 0.0000000000000000, -0.0000112800000000 ] - [ -0.0013644000000000, 0.0000000000000000, 0.0000112800000000 ] - [ -0.0013644000000000, -0.0000112800000000, 0.0000000000000000 ] - [ 0.0014197900000000, 0.0000160500000000, 0.0000000000000000 ] - [ 0.0027833300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0083748700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0023896100000000, 0.0000000000000000, -0.0000125300000000 ] - [ -0.0023896100000000, 0.0000000000000000, 0.0000125300000000 ] - [ -0.0023896100000000, -0.0000125300000000, 0.0000000000000000 ] - [ 0.0252432500000000, -0.0001120600000000, 0.0000000000000000 ] - [ -0.0067817500000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000076500000000, 0.0006618600000000, 0.0001262500000000 ] - [ -0.0000076500000000, 0.0006618600000000, -0.0001262500000000 ] - [ -0.0000021800000000, 0.0007053000000000, 0.0001712500000000 ] - [ -0.0000021800000000, 0.0007053000000000, -0.0001712500000000 ] - [ 0.0001083000000000, -0.0000157200000000, 0.0001616000000000 ] - [ 0.0001083000000000, -0.0000157200000000, -0.0001616000000000 ] - [ -0.0001030900000000, 0.0000010000000000, 0.0001515800000000 ] - [ -0.0001030900000000, 0.0000010000000000, -0.0001515800000000 ] - [ 0.0000429300000000, 0.0002504800000000, 0.0000000000000000 ] - [ 0.0000047300000000, -0.0005951400000000, 0.0000000000000000 ] - [ -0.0000017800000000, 0.0005175400000000, 0.0000000000000000 ] - [ -0.0000037300000000, -0.0013939600000000, 0.0000000000000000 ] - [ 0.0000109600000000, -0.0023828200000000, 0.0000000000000000 ] - [ 0.0000135400000000, 0.0014226800000000, 0.0000000000000000 ] - [ -0.0000134400000000, -0.0013644300000000, 0.0000000000000000 ] - [ 0.0000644100000000, 0.0252275900000000, 0.0000000000000000 ] - [ -0.0002074200000000, -0.0255841000000000, 0.0000000000000000 ] - [ -0.0000029900000000, -0.0004257900000000, -0.0000028600000000 ] - [ -0.0000029900000000, -0.0004257900000000, 0.0000028600000000 ] - [ 0.0005808800000000, 0.0013939500000000, 0.0000000000000000 ] - [ -0.0107869800000000, -0.0000580100000000, 0.0000000000000000 ] - [ -0.0001576400000000, -0.0004148000000000, 0.0000000000000000 ] - [ 0.0000153500000000, 0.0011345200000000, 0.0000000000000000 ] - [ -0.0000021200000000, 0.0004245200000000, -0.0000000500000000 ] - [ -0.0000021200000000, 0.0004245200000000, 0.0000000500000000 ] - [ -0.0003199000000000, -0.0007843100000000, 0.0000000000000000 ] - [ 0.0003209300000000, 0.0007057000000000, 0.0000000000000000 ] - [ -0.0000007500000000, 0.0001341000000000, 0.0000000000000000 ] - [ 0.0000007000000000, -0.0001411100000000, 0.0000000000000000 ] - [ -0.0000024800000000, -0.0017191700000000, -0.0000377200000000 ] - [ -0.0000024800000000, -0.0017191700000000, 0.0000377200000000 ] - [ -0.0003130000000000, 0.0006939600000000, 0.0000000000000000 ] - [ 0.0003140300000000, -0.0007688400000000, 0.0000000000000000 ] - [ -0.0000087800000000, -0.0006739500000000, 0.0000000000000000 ] - [ -0.0000047000000000, 0.0002436100000000, 0.0000000000000000 ] - [ 0.0000036200000000, 0.0004244600000000, -0.0000072400000000 ] - [ 0.0000036200000000, 0.0004244600000000, 0.0000072400000000 ] - [ 0.0110619200000000, 0.0000358800000000, 0.0000000000000000 ] - [ -0.0005892500000000, 0.0013942900000000, 0.0000000000000000 ] - [ -0.0000058400000000, 0.0008942900000000, 0.0000000000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013521100000000, -0.0018231300000000, -0.0018231300000000 ] - [ 0.0013521100000000, -0.0018231300000000, 0.0018231300000000 ] - [ 0.0013521100000000, 0.0018231300000000, 0.0018231300000000 ] - [ 0.0013521100000000, 0.0018231300000000, -0.0018231300000000 ] - [ -0.0015915700000000, 0.0017361700000000, -0.0017361700000000 ] - [ -0.0015915700000000, 0.0017361700000000, 0.0017361700000000 ] - [ -0.0015915700000000, -0.0017361700000000, 0.0017361700000000 ] - [ -0.0015915700000000, -0.0017361700000000, -0.0017361700000000 ] - [ 0.0078992400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0009881700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010595100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010595100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024620700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0024620700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028239700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0071611100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0555196100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014080700000000, 0.0000000000000000, 0.0014007600000000 ] - [ 0.0014080700000000, 0.0000000000000000, -0.0014007600000000 ] - [ 0.0014080700000000, 0.0014007600000000, 0.0000000000000000 ] - [ -0.0000332200000000, -0.0116670100000000, 0.0000000000000000 ] - [ 0.0489856200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0017674400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007073000000000, 0.0000000000000000, -0.0003002100000000 ] - [ 0.0007073000000000, 0.0000000000000000, 0.0003002100000000 ] - [ 0.0007073000000000, -0.0003002100000000, 0.0000000000000000 ] - [ -0.0007844300000000, 0.0003152000000000, 0.0000000000000000 ] - [ -0.0011954000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021707600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000332200000000, 0.0000000000000000, 0.0116670100000000 ] - [ -0.0000332200000000, 0.0000000000000000, -0.0116670100000000 ] - [ -0.0007844300000000, -0.0003152000000000, 0.0000000000000000 ] - [ 0.0007073000000000, 0.0003002100000000, 0.0000000000000000 ] - [ 0.0005767500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021707600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007844300000000, 0.0000000000000000, -0.0003152000000000 ] - [ -0.0007844300000000, 0.0000000000000000, 0.0003152000000000 ] - [ -0.0000332200000000, 0.0116670100000000, 0.0000000000000000 ] - [ 0.0014080700000000, -0.0014007600000000, 0.0000000000000000 ] - [ 0.0005767500000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013805100000000, 0.0017879800000000, 0.0017879800000000 ] - [ -0.0013805100000000, 0.0017879800000000, -0.0017879800000000 ] - [ -0.0013805100000000, -0.0017879800000000, -0.0017879800000000 ] - [ -0.0013805100000000, -0.0017879800000000, 0.0017879800000000 ] - [ 0.0016001000000000, -0.0017010300000000, 0.0017010300000000 ] - [ 0.0016001000000000, -0.0017010300000000, -0.0017010300000000 ] - [ 0.0016001000000000, 0.0017010300000000, -0.0017010300000000 ] - [ 0.0016001000000000, 0.0017010300000000, 0.0017010300000000 ] - [ -0.0088934700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009693000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010361000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0010361000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024256800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0024256800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0027653700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0080232300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0546547300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0013853500000000, 0.0000000000000000, -0.0014331400000000 ] - [ -0.0013853500000000, 0.0000000000000000, 0.0014331400000000 ] - [ -0.0013853500000000, -0.0014331400000000, 0.0000000000000000 ] - [ 0.0000127600000000, 0.0115051100000000, 0.0000000000000000 ] - [ -0.0479587000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017504800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006909500000000, 0.0000000000000000, 0.0003021200000000 ] - [ -0.0006909500000000, 0.0000000000000000, -0.0003021200000000 ] - [ -0.0006909500000000, 0.0003021200000000, 0.0000000000000000 ] - [ 0.0007707300000000, -0.0003000500000000, 0.0000000000000000 ] - [ 0.0011491500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021530200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000127600000000, 0.0000000000000000, -0.0115051100000000 ] - [ 0.0000127600000000, 0.0000000000000000, 0.0115051100000000 ] - [ 0.0007707300000000, 0.0003000500000000, 0.0000000000000000 ] - [ -0.0006909500000000, -0.0003021200000000, 0.0000000000000000 ] - [ -0.0005547800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021530200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007707300000000, 0.0000000000000000, 0.0003000500000000 ] - [ 0.0007707300000000, 0.0000000000000000, -0.0003000500000000 ] - [ 0.0000127600000000, -0.0115051100000000, 0.0000000000000000 ] - [ -0.0013853500000000, 0.0014331400000000, 0.0000000000000000 ] - [ -0.0005547800000000, 0.0000000000000000, 0.0000000000000000 ]