# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e038b9bf-8a9a-47e7-a85a-57397e07847c/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 Rb2NaGaF6 / Fm-3m (225) / materials id 989400](https://mdr.nims.go.jp/datasets/8f7edde4-d992-498e-a896-96fb313a8a5e)

## 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,     4.212052915000000,     4.212052915000000 ] # a  - [     4.212052915000000,     0.000000000000000,     4.212052915000000 ] # b  - [     4.212052915000000,     4.212052915000000,     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: Ga # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: F  # 5    coordinates: [  0.227384640000000,  0.772615360000000,  0.772615360000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.227384640000000,  0.227384640000000,  0.772615360000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.772615360000000,  0.772615360000000,  0.227384640000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.227384640000000,  0.772615360000000,  0.227384640000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.772615360000000,  0.227384640000000,  0.772615360000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.772615360000000,  0.227384640000000,  0.227384640000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.118706960736271,     0.118706960736271,     0.118706960736271 ] # a*  - [     0.118706960736271,    -0.118706960736271,     0.118706960736271 ] # b*  - [     0.118706960736271,     0.118706960736271,    -0.118706960736271 ] # c*unit_cell:  lattice:  - [     8.424105830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.424105830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.424105830000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.772615360000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.227384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.772615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.727384640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.772615360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.227384640000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.772615360000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.727384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.272615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.227384640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.272615360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.227384640000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.272615360000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.727384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.272615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.727384640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.772615360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.727384640000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.272615360000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.227384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.772615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.227384640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.272615360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.727384640000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22supercell:  lattice:  - [     8.424105830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.424105830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.424105830000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.772615360000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.227384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.772615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.727384640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.772615360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.227384640000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.772615360000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.727384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.272615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.227384640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.272615360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.227384640000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.272615360000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.727384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.272615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.727384640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.772615360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.727384640000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.272615360000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.227384640000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.772615360000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.227384640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.272615360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.727384640000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0258945900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0020402700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007103400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0020402700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016665000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0065690200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016665000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007013400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008472800000000, -0.0018941100000000,  0.0018941100000000 ]  - [   0.0008472800000000,  0.0018941100000000, -0.0018941100000000 ]  - [   0.0008573200000000,  0.0018825800000000,  0.0018825800000000 ]  - [   0.0008573200000000, -0.0018825800000000, -0.0018825800000000 ]  - [   0.0015541000000000,  0.0049253100000000, -0.0049253100000000 ]  - [   0.0015541000000000, -0.0049253100000000,  0.0049253100000000 ]  - [   0.0015274400000000, -0.0049541900000000, -0.0049541900000000 ]  - [   0.0015274400000000,  0.0049541900000000,  0.0049541900000000 ]  - [  -0.0021055600000000, -0.0002467000000000,  0.0002467000000000 ]  - [   0.0010659900000000,  0.0000891300000000,  0.0010099400000000 ]  - [  -0.0000032100000000,  0.0004711400000000,  0.0004041300000000 ]  - [   0.0009725100000000, -0.0009677600000000,  0.0001737300000000 ]  - [   0.0010659900000000, -0.0010099400000000, -0.0000891300000000 ]  - [   0.0026986100000000, -0.0001966200000000,  0.0001966200000000 ]  - [  -0.0021055600000000,  0.0002467000000000, -0.0002467000000000 ]  - [  -0.0000032100000000, -0.0004711400000000, -0.0004041300000000 ]  - [   0.0010659900000000, -0.0000891300000000, -0.0010099400000000 ]  - [  -0.0000083800000000,  0.0004526700000000, -0.0004705400000000 ]  - [  -0.0000032100000000,  0.0004041300000000,  0.0004711400000000 ]  - [   0.0026986100000000,  0.0001966200000000, -0.0001966200000000 ]  - [   0.0026607600000000,  0.0001950700000000,  0.0001950700000000 ]  - [  -0.0000083800000000, -0.0004705400000000,  0.0004526700000000 ]  - [   0.0009725100000000, -0.0001737300000000,  0.0009677600000000 ]  - [   0.0010659900000000,  0.0010099400000000,  0.0000891300000000 ]  - [   0.0009725100000000,  0.0009677600000000, -0.0001737300000000 ]  - [  -0.0020527200000000,  0.0002508800000000,  0.0002508800000000 ]  - [   0.0026607600000000, -0.0001950700000000, -0.0001950700000000 ]  - [   0.0009725100000000,  0.0001737300000000, -0.0009677600000000 ]  - [  -0.0000083800000000,  0.0004705400000000, -0.0004526700000000 ]  - [  -0.0000032100000000, -0.0004041300000000, -0.0004711400000000 ]  - [  -0.0000083800000000, -0.0004526700000000,  0.0004705400000000 ]  - [  -0.0020527200000000, -0.0002508800000000, -0.0002508800000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0008497900000000, -0.0018841100000000,  0.0018841100000000 ]  - [   0.0008497900000000, -0.0018841100000000, -0.0018841100000000 ]  - [   0.0008497900000000,  0.0018841100000000, -0.0018841100000000 ]  - [   0.0008497900000000,  0.0018841100000000,  0.0018841100000000 ]  - [   0.0008416500000000,  0.0018946800000000,  0.0018946800000000 ]  - [   0.0008416500000000,  0.0018946800000000, -0.0018946800000000 ]  - [   0.0008416500000000, -0.0018946800000000, -0.0018946800000000 ]  - [   0.0008416500000000, -0.0018946800000000,  0.0018946800000000 ]  - [  -0.0345552300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006142800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006452500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006452500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0163171700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017279500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017230700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017230700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0066762900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0023894100000000,  0.0000000000000000,  0.0000520600000000 ]  - [   0.0023894100000000,  0.0000000000000000, -0.0000520600000000 ]  - [  -0.0026772000000000,  0.0000245600000000,  0.0000000000000000 ]  - [   0.0023894100000000, -0.0000520600000000,  0.0000000000000000 ]  - [   0.0058557100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004340800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006533900000000,  0.0000000000000000,  0.0000350900000000 ]  - [   0.0006533900000000,  0.0000000000000000, -0.0000350900000000 ]  - [  -0.0007523400000000,  0.0000274600000000,  0.0000000000000000 ]  - [   0.0006533900000000, -0.0000350900000000,  0.0000000000000000 ]  - [  -0.0003985500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005483100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026772000000000,  0.0000000000000000,  0.0000245600000000 ]  - [  -0.0026772000000000,  0.0000000000000000, -0.0000245600000000 ]  - [   0.0006533900000000,  0.0000350900000000,  0.0000000000000000 ]  - [  -0.0007523400000000, -0.0000274600000000,  0.0000000000000000 ]  - [   0.0006326100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005483100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007523400000000,  0.0000000000000000,  0.0000274600000000 ]  - [  -0.0007523400000000,  0.0000000000000000, -0.0000274600000000 ]  - [   0.0023894100000000,  0.0000520600000000,  0.0000000000000000 ]  - [  -0.0026772000000000, -0.0000245600000000,  0.0000000000000000 ]  - [   0.0006326100000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0015477400000000,  0.0049517400000000, -0.0049517400000000 ]  - [   0.0015477400000000,  0.0049517400000000,  0.0049517400000000 ]  - [   0.0015477400000000, -0.0049517400000000,  0.0049517400000000 ]  - [   0.0015477400000000, -0.0049517400000000, -0.0049517400000000 ]  - [   0.0015727400000000, -0.0049283600000000, -0.0049283600000000 ]  - [   0.0015727400000000, -0.0049283600000000,  0.0049283600000000 ]  - [   0.0015727400000000,  0.0049283600000000,  0.0049283600000000 ]  - [   0.0015727400000000,  0.0049283600000000, -0.0049283600000000 ]  - [   0.0163480200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017583800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016926800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016926800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.2117788200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0046356800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0047179100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0047179100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0675328100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0043051100000000,  0.0000000000000000,  0.0000285400000000 ]  - [  -0.0043051100000000,  0.0000000000000000, -0.0000285400000000 ]  - [   0.0146498900000000, -0.0001844700000000,  0.0000000000000000 ]  - [  -0.0043051100000000, -0.0000285400000000,  0.0000000000000000 ]  - [   0.0732112300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011628900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018979900000000,  0.0000000000000000,  0.0000211400000000 ]  - [  -0.0018979900000000,  0.0000000000000000, -0.0000211400000000 ]  - [   0.0018969200000000,  0.0000049000000000,  0.0000000000000000 ]  - [  -0.0018979900000000, -0.0000211400000000,  0.0000000000000000 ]  - [   0.0011989900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011873000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0146498900000000,  0.0000000000000000, -0.0001844700000000 ]  - [   0.0146498900000000,  0.0000000000000000,  0.0001844700000000 ]  - [  -0.0018979900000000,  0.0000211400000000,  0.0000000000000000 ]  - [   0.0018969200000000, -0.0000049000000000,  0.0000000000000000 ]  - [  -0.0011652200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011873000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018969200000000,  0.0000000000000000,  0.0000049000000000 ]  - [   0.0018969200000000,  0.0000000000000000, -0.0000049000000000 ]  - [  -0.0043051100000000,  0.0000285400000000,  0.0000000000000000 ]  - [   0.0146498900000000,  0.0001844700000000,  0.0000000000000000 ]  - [  -0.0011652200000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0002468600000000, -0.0000053300000000,  0.0004691700000000 ]  - [  -0.0002468600000000, -0.0000053300000000, -0.0004691700000000 ]  - [   0.0002486300000000, -0.0000114600000000,  0.0004718200000000 ]  - [   0.0002486300000000, -0.0000114600000000, -0.0004718200000000 ]  - [   0.0001875000000000,  0.0010584800000000, -0.0000903000000000 ]  - [   0.0001875000000000,  0.0010584800000000,  0.0000903000000000 ]  - [  -0.0002016900000000,  0.0009751600000000, -0.0001697800000000 ]  - [  -0.0002016900000000,  0.0009751600000000,  0.0001697800000000 ]  - [   0.0000195700000000,  0.0023919700000000,  0.0000000000000000 ]  - [  -0.0000003800000000, -0.0007501100000000,  0.0000000000000000 ]  - [  -0.0000020900000000,  0.0006571500000000,  0.0000000000000000 ]  - [  -0.0000074800000000, -0.0026732500000000,  0.0000000000000000 ]  - [  -0.0001365500000000,  0.0146203600000000,  0.0000000000000000 ]  - [  -0.0000133800000000, -0.0019134400000000,  0.0000000000000000 ]  - [   0.0000086100000000,  0.0018734000000000,  0.0000000000000000 ]  - [  -0.0000089900000000, -0.0043179600000000,  0.0000000000000000 ]  - [   0.0000682600000000, -0.0291142800000000,  0.0000000000000000 ]  - [   0.0000008400000000, -0.0010784600000000,  0.0000455000000000 ]  - [   0.0000008400000000, -0.0010784600000000, -0.0000455000000000 ]  - [   0.0096742400000000,  0.0067514400000000,  0.0000000000000000 ]  - [  -0.0017635000000000,  0.0021570000000000,  0.0000000000000000 ]  - [   0.0000205100000000, -0.0014208800000000,  0.0000000000000000 ]  - [  -0.0000334500000000,  0.0016648000000000,  0.0000000000000000 ]  - [  -0.0000049200000000,  0.0010572100000000,  0.0000580400000000 ]  - [  -0.0000049200000000,  0.0010572100000000, -0.0000580400000000 ]  - [  -0.0004270600000000,  0.0004860800000000,  0.0000000000000000 ]  - [   0.0004245800000000, -0.0005397900000000,  0.0000000000000000 ]  - [   0.0000508900000000,  0.0004160700000000,  0.0000000000000000 ]  - [  -0.0000537400000000, -0.0004246400000000,  0.0000000000000000 ]  - [  -0.0000313500000000, -0.0034226000000000, -0.0000135600000000 ]  - [  -0.0000313500000000, -0.0034226000000000,  0.0000135600000000 ]  - [  -0.0004306500000000, -0.0004711300000000,  0.0000000000000000 ]  - [   0.0004274900000000,  0.0003719100000000,  0.0000000000000000 ]  - [   0.0000401600000000, -0.0011485200000000,  0.0000000000000000 ]  - [  -0.0000503000000000,  0.0011024800000000,  0.0000000000000000 ]  - [   0.0000009700000000,  0.0010563200000000,  0.0000423300000000 ]  - [   0.0000009700000000,  0.0010563200000000, -0.0000423300000000 ]  - [   0.0017381100000000,  0.0022492600000000,  0.0000000000000000 ]  - [  -0.0095292500000000,  0.0066685100000000,  0.0000000000000000 ]  - [   0.0000781600000000,  0.0021049100000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0020855300000000, -0.0004326300000000,  0.0004326300000000 ]  - [  -0.0020855300000000, -0.0004326300000000, -0.0004326300000000 ]  - [  -0.0020855300000000,  0.0004326300000000, -0.0004326300000000 ]  - [  -0.0020855300000000,  0.0004326300000000,  0.0004326300000000 ]  - [   0.0026721400000000,  0.0009933200000000,  0.0009933200000000 ]  - [   0.0026721400000000,  0.0009933200000000, -0.0009933200000000 ]  - [   0.0026721400000000, -0.0009933200000000, -0.0009933200000000 ]  - [   0.0026721400000000, -0.0009933200000000,  0.0009933200000000 ]  - [   0.0058092200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004177100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005838700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005838700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0731539600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011709400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012110700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012110700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1224716000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0021995200000000,  0.0000000000000000,  0.0040020400000000 ]  - [   0.0021995200000000,  0.0000000000000000, -0.0040020400000000 ]  - [   0.0067427200000000,  0.0139157900000000,  0.0000000000000000 ]  - [   0.0021995200000000, -0.0040020400000000,  0.0000000000000000 ]  - [   0.0049750000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009946400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004303100000000,  0.0000000000000000, -0.0007154000000000 ]  - [   0.0004303100000000,  0.0000000000000000,  0.0007154000000000 ]  - [  -0.0005159000000000, -0.0007226000000000,  0.0000000000000000 ]  - [   0.0004303100000000,  0.0007154000000000,  0.0000000000000000 ]  - [   0.0004417400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0025368000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0067427200000000,  0.0000000000000000,  0.0139157900000000 ]  - [   0.0067427200000000,  0.0000000000000000, -0.0139157900000000 ]  - [   0.0004303100000000, -0.0007154000000000,  0.0000000000000000 ]  - [  -0.0005159000000000,  0.0007226000000000,  0.0000000000000000 ]  - [  -0.0016295700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0025368000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005159000000000,  0.0000000000000000, -0.0007226000000000 ]  - [  -0.0005159000000000,  0.0000000000000000,  0.0007226000000000 ]  - [   0.0021995200000000,  0.0040020400000000,  0.0000000000000000 ]  - [   0.0067427200000000, -0.0139157900000000,  0.0000000000000000 ]  - [  -0.0016295700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0020790400000000,  0.0004276100000000, -0.0004276100000000 ]  - [   0.0020790400000000,  0.0004276100000000,  0.0004276100000000 ]  - [   0.0020790400000000, -0.0004276100000000,  0.0004276100000000 ]  - [   0.0020790400000000, -0.0004276100000000, -0.0004276100000000 ]  - [  -0.0026893800000000, -0.0009907000000000, -0.0009907000000000 ]  - [  -0.0026893800000000, -0.0009907000000000,  0.0009907000000000 ]  - [  -0.0026893800000000,  0.0009907000000000,  0.0009907000000000 ]  - [  -0.0026893800000000,  0.0009907000000000, -0.0009907000000000 ]  - [  -0.0066963900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003984700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005851800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005851800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0675515400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011763600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011835200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011835200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.1178942100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022112000000000,  0.0000000000000000, -0.0040202100000000 ]  - [  -0.0022112000000000,  0.0000000000000000,  0.0040202100000000 ]  - [  -0.0066950400000000, -0.0136889800000000,  0.0000000000000000 ]  - [  -0.0022112000000000,  0.0040202100000000,  0.0000000000000000 ]  - [  -0.0050129200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009804000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004294400000000,  0.0000000000000000,  0.0007362100000000 ]  - [  -0.0004294400000000,  0.0000000000000000, -0.0007362100000000 ]  - [   0.0005025200000000,  0.0007318300000000,  0.0000000000000000 ]  - [  -0.0004294400000000, -0.0007362100000000,  0.0000000000000000 ]  - [  -0.0004400000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0025504100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0066950400000000,  0.0000000000000000, -0.0136889800000000 ]  - [  -0.0066950400000000,  0.0000000000000000,  0.0136889800000000 ]  - [  -0.0004294400000000,  0.0007362100000000,  0.0000000000000000 ]  - [   0.0005025200000000, -0.0007318300000000,  0.0000000000000000 ]  - [   0.0016411100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0025504100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005025200000000,  0.0000000000000000,  0.0007318300000000 ]  - [   0.0005025200000000,  0.0000000000000000, -0.0007318300000000 ]  - [  -0.0022112000000000, -0.0040202100000000,  0.0000000000000000 ]  - [  -0.0066950400000000,  0.0136889800000000,  0.0000000000000000 ]  - [   0.0016411100000000,  0.0000000000000000,  0.0000000000000000 ]