# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f94c342-93fa-40cb-b6b6-be507ce4a2c0/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 Cs2NaNF6 / Fm-3m (225) / materials id 989527](https://mdr.nims.go.jp/datasets/06239f0d-80a9-4e37-aafa-8e8261b88f49)

## 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,     4.259592425000000,     4.259592425000000 ] # a  - [     4.259592425000000,     0.000000000000000,     4.259592425000000 ] # b  - [     4.259592425000000,     4.259592425000000,     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: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: F  # 5    coordinates: [  0.215360030000000,  0.784639970000000,  0.784639970000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.215360030000000,  0.215360030000000,  0.784639970000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.784639970000000,  0.784639970000000,  0.215360030000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.215360030000000,  0.784639970000000,  0.215360030000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.784639970000000,  0.215360030000000,  0.784639970000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.784639970000000,  0.215360030000000,  0.215360030000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.117382122539576,     0.117382122539576,     0.117382122539576 ] # a*  - [     0.117382122539576,    -0.117382122539576,     0.117382122539576 ] # b*  - [     0.117382122539576,     0.117382122539576,    -0.117382122539576 ] # c*unit_cell:  lattice:  - [     8.519184850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.519184850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.519184850000000 ] # 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: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    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: [  0.284639970000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.715360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.284639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.215360030000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.284639970000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.715360030000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.284639970000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.215360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.784639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.715360030000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.784639970000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.715360030000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.784639970000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.215360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.784639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.215360030000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.284639970000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.215360030000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.784639970000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.715360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.284639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.715360030000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.784639970000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.215360030000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22supercell:  lattice:  - [     8.519184850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.519184850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.519184850000000 ] # 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: Na # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    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: [  0.284639970000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.715360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.284639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.215360030000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.284639970000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.715360030000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.284639970000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.215360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.784639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.715360030000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.784639970000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.715360030000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.784639970000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.215360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.784639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.215360030000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.284639970000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.215360030000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.784639970000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.715360030000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.284639970000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.715360030000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.784639970000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.215360030000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0357128000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0021125800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011313500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0021125800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016438300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0070406400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0016438300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012015100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009617500000000, -0.0015650400000000, -0.0015650400000000 ]  - [   0.0009617500000000,  0.0015650400000000,  0.0015650400000000 ]  - [   0.0009544200000000,  0.0015762300000000, -0.0015762300000000 ]  - [   0.0009544200000000, -0.0015762300000000,  0.0015762300000000 ]  - [   0.0011751500000000,  0.0053524900000000, -0.0053524900000000 ]  - [   0.0011751500000000, -0.0053524900000000,  0.0053524900000000 ]  - [   0.0011356800000000, -0.0053846300000000, -0.0053846300000000 ]  - [   0.0011356800000000,  0.0053846300000000,  0.0053846300000000 ]  - [   0.0015946700000000,  0.0002352000000000,  0.0002352000000000 ]  - [   0.0025467600000000, -0.0023022200000000, -0.0019318100000000 ]  - [   0.0000273700000000,  0.0001574300000000, -0.0021435000000000 ]  - [   0.0025467600000000, -0.0019318100000000, -0.0023022200000000 ]  - [   0.0026498800000000, -0.0019331100000000,  0.0024202600000000 ]  - [  -0.0015550000000000, -0.0000918700000000, -0.0000918700000000 ]  - [   0.0015946700000000, -0.0002352000000000, -0.0002352000000000 ]  - [   0.0000273700000000, -0.0001574300000000,  0.0021435000000000 ]  - [   0.0025467600000000,  0.0023022200000000,  0.0019318100000000 ]  - [   0.0000273700000000,  0.0021435000000000, -0.0001574300000000 ]  - [   0.0000302300000000,  0.0021408800000000,  0.0001566700000000 ]  - [  -0.0015550000000000,  0.0000918700000000,  0.0000918700000000 ]  - [  -0.0015834200000000,  0.0000884800000000, -0.0000884800000000 ]  - [   0.0000302300000000, -0.0001566700000000, -0.0021408800000000 ]  - [   0.0026498800000000,  0.0024202600000000, -0.0019331100000000 ]  - [   0.0026498800000000,  0.0019331100000000, -0.0024202600000000 ]  - [   0.0025467600000000,  0.0019318100000000,  0.0023022200000000 ]  - [   0.0015780300000000, -0.0002396800000000,  0.0002396800000000 ]  - [  -0.0015834200000000, -0.0000884800000000,  0.0000884800000000 ]  - [   0.0026498800000000, -0.0024202600000000,  0.0019331100000000 ]  - [   0.0000302300000000,  0.0001566700000000,  0.0021408800000000 ]  - [   0.0000302300000000, -0.0021408800000000, -0.0001566700000000 ]  - [   0.0000273700000000, -0.0021435000000000,  0.0001574300000000 ]  - [   0.0015780300000000,  0.0002396800000000, -0.0002396800000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0009057600000000, -0.0015754500000000, -0.0015754500000000 ]  - [   0.0009057600000000, -0.0015754500000000,  0.0015754500000000 ]  - [   0.0009057600000000,  0.0015754500000000,  0.0015754500000000 ]  - [   0.0009057600000000,  0.0015754500000000, -0.0015754500000000 ]  - [   0.0009165000000000,  0.0015635700000000, -0.0015635700000000 ]  - [   0.0009165000000000,  0.0015635700000000,  0.0015635700000000 ]  - [   0.0009165000000000, -0.0015635700000000,  0.0015635700000000 ]  - [   0.0009165000000000, -0.0015635700000000, -0.0015635700000000 ]  - [  -0.0152645500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004432400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004459400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004459400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009687500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009687500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017827000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0222393100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0079672300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011243200000000,  0.0000000000000000,  0.0000115900000000 ]  - [   0.0011243200000000,  0.0000000000000000, -0.0000115900000000 ]  - [   0.0011243200000000,  0.0000115900000000,  0.0000000000000000 ]  - [  -0.0010137600000000, -0.0000025200000000,  0.0000000000000000 ]  - [  -0.0083505200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009530200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004680100000000,  0.0000000000000000,  0.0000169100000000 ]  - [   0.0004680100000000,  0.0000000000000000, -0.0000169100000000 ]  - [   0.0004680100000000,  0.0000169100000000,  0.0000000000000000 ]  - [  -0.0005934700000000, -0.0000138700000000,  0.0000000000000000 ]  - [  -0.0009227200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009062200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010137600000000,  0.0000000000000000,  0.0000025200000000 ]  - [  -0.0010137600000000,  0.0000000000000000, -0.0000025200000000 ]  - [  -0.0005934700000000,  0.0000138700000000,  0.0000000000000000 ]  - [   0.0004680100000000, -0.0000169100000000,  0.0000000000000000 ]  - [   0.0009415200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009062200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005934700000000,  0.0000000000000000,  0.0000138700000000 ]  - [  -0.0005934700000000,  0.0000000000000000, -0.0000138700000000 ]  - [  -0.0010137600000000,  0.0000025200000000,  0.0000000000000000 ]  - [   0.0011243200000000, -0.0000115900000000,  0.0000000000000000 ]  - [   0.0009415200000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0011067400000000,  0.0053748000000000, -0.0053748000000000 ]  - [   0.0011067400000000,  0.0053748000000000,  0.0053748000000000 ]  - [   0.0011067400000000, -0.0053748000000000,  0.0053748000000000 ]  - [   0.0011067400000000, -0.0053748000000000, -0.0053748000000000 ]  - [   0.0011120800000000, -0.0053646000000000, -0.0053646000000000 ]  - [   0.0011120800000000, -0.0053646000000000,  0.0053646000000000 ]  - [   0.0011120800000000,  0.0053646000000000,  0.0053646000000000 ]  - [   0.0011120800000000,  0.0053646000000000, -0.0053646000000000 ]  - [  -0.0009716400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009716400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017801800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0222081200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0908551500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0068891000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0045742000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0045742000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026592400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018518600000000,  0.0000000000000000,  0.0000122600000000 ]  - [   0.0018518600000000,  0.0000000000000000, -0.0000122600000000 ]  - [   0.0230112600000000,  0.0001450500000000,  0.0000000000000000 ]  - [  -0.0031152000000000, -0.0000074200000000,  0.0000000000000000 ]  - [  -0.0026585200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026592400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0230112600000000,  0.0000000000000000,  0.0001450500000000 ]  - [   0.0230112600000000,  0.0000000000000000, -0.0001450500000000 ]  - [   0.0018518600000000,  0.0000122600000000,  0.0000000000000000 ]  - [  -0.0017472800000000, -0.0000067300000000,  0.0000000000000000 ]  - [  -0.0026585200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0037608700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017472800000000,  0.0000000000000000,  0.0000067300000000 ]  - [  -0.0017472800000000,  0.0000000000000000, -0.0000067300000000 ]  - [  -0.0017472800000000,  0.0000067300000000,  0.0000000000000000 ]  - [   0.0018518600000000, -0.0000122600000000,  0.0000000000000000 ]  - [   0.0037967400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0103650200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0031152000000000,  0.0000000000000000,  0.0000074200000000 ]  - [  -0.0031152000000000,  0.0000000000000000, -0.0000074200000000 ]  - [  -0.0031152000000000,  0.0000074200000000,  0.0000000000000000 ]  - [   0.0230112600000000, -0.0001450500000000,  0.0000000000000000 ]  - [  -0.0088840900000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0002290400000000,  0.0025104400000000,  0.0023082900000000 ]  - [   0.0002290400000000,  0.0025104400000000, -0.0023082900000000 ]  - [  -0.0002458300000000,  0.0025942600000000,  0.0024162500000000 ]  - [  -0.0002458300000000,  0.0025942600000000, -0.0024162500000000 ]  - [   0.0000917400000000, -0.0000234800000000,  0.0001642300000000 ]  - [   0.0000917400000000, -0.0000234800000000, -0.0001642300000000 ]  - [  -0.0000889200000000, -0.0000081300000000,  0.0001510700000000 ]  - [  -0.0000889200000000, -0.0000081300000000, -0.0001510700000000 ]  - [   0.0000362600000000,  0.0011230100000000,  0.0000000000000000 ]  - [   0.0000046300000000, -0.0005907100000000,  0.0000000000000000 ]  - [  -0.0000027400000000,  0.0004679300000000,  0.0000000000000000 ]  - [  -0.0000018000000000, -0.0010074500000000,  0.0000000000000000 ]  - [   0.0000087800000000, -0.0031144700000000,  0.0000000000000000 ]  - [   0.0000096000000000,  0.0018527700000000,  0.0000000000000000 ]  - [  -0.0000156500000000, -0.0017461400000000,  0.0000000000000000 ]  - [   0.0000684700000000,  0.0230107200000000,  0.0000000000000000 ]  - [  -0.0001684800000000, -0.0339111000000000,  0.0000000000000000 ]  - [  -0.0000029300000000, -0.0005521400000000,  0.0000115300000000 ]  - [  -0.0000029300000000, -0.0005521400000000, -0.0000115300000000 ]  - [   0.0006870100000000,  0.0020800100000000,  0.0000000000000000 ]  - [  -0.0094635400000000,  0.0001119700000000,  0.0000000000000000 ]  - [  -0.0001157900000000, -0.0003976000000000,  0.0000000000000000 ]  - [   0.0000035100000000,  0.0017801400000000,  0.0000000000000000 ]  - [  -0.0000029400000000,  0.0005321900000000,  0.0000085100000000 ]  - [  -0.0000029400000000,  0.0005321900000000, -0.0000085100000000 ]  - [  -0.0004416900000000, -0.0010836400000000,  0.0000000000000000 ]  - [   0.0004423300000000,  0.0009064200000000,  0.0000000000000000 ]  - [   0.0000158700000000,  0.0001745300000000,  0.0000000000000000 ]  - [  -0.0000153900000000, -0.0001842300000000,  0.0000000000000000 ]  - [  -0.0000043700000000, -0.0015942400000000, -0.0000215400000000 ]  - [  -0.0000043700000000, -0.0015942400000000,  0.0000215400000000 ]  - [  -0.0004343200000000,  0.0009264900000000,  0.0000000000000000 ]  - [   0.0004349200000000, -0.0010928200000000,  0.0000000000000000 ]  - [   0.0000008800000000, -0.0008609300000000,  0.0000000000000000 ]  - [  -0.0000109000000000,  0.0002960700000000,  0.0000000000000000 ]  - [   0.0000032000000000,  0.0005320100000000,  0.0000112800000000 ]  - [   0.0000032000000000,  0.0005320100000000, -0.0000112800000000 ]  - [   0.0096936700000000,  0.0002111400000000,  0.0000000000000000 ]  - [  -0.0006976900000000,  0.0020624500000000,  0.0000000000000000 ]  - [   0.0000040200000000,  0.0010036300000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0015265200000000, -0.0019419900000000, -0.0019419900000000 ]  - [   0.0015265200000000, -0.0019419900000000,  0.0019419900000000 ]  - [   0.0015265200000000,  0.0019419900000000,  0.0019419900000000 ]  - [   0.0015265200000000,  0.0019419900000000, -0.0019419900000000 ]  - [  -0.0016115900000000,  0.0021610000000000, -0.0021610000000000 ]  - [  -0.0016115900000000,  0.0021610000000000,  0.0021610000000000 ]  - [  -0.0016115900000000, -0.0021610000000000,  0.0021610000000000 ]  - [  -0.0016115900000000, -0.0021610000000000, -0.0021610000000000 ]  - [  -0.0084218500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009444500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009383400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009383400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026923300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0026923300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0038098900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0092145100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0352898600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0020802900000000,  0.0000000000000000,  0.0019656500000000 ]  - [   0.0020802900000000,  0.0000000000000000, -0.0019656500000000 ]  - [   0.0020802900000000,  0.0019656500000000,  0.0000000000000000 ]  - [   0.0001485800000000, -0.0119125300000000,  0.0000000000000000 ]  - [   0.0426828700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0024164300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009251600000000,  0.0000000000000000, -0.0003704900000000 ]  - [   0.0009251600000000,  0.0000000000000000,  0.0003704900000000 ]  - [   0.0009251600000000, -0.0003704900000000,  0.0000000000000000 ]  - [  -0.0010965500000000,  0.0003802100000000,  0.0000000000000000 ]  - [  -0.0016662200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0027512800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001485800000000,  0.0000000000000000,  0.0119125300000000 ]  - [   0.0001485800000000,  0.0000000000000000, -0.0119125300000000 ]  - [  -0.0010965500000000, -0.0003802100000000,  0.0000000000000000 ]  - [   0.0009251600000000,  0.0003704900000000,  0.0000000000000000 ]  - [   0.0007881700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0027512800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010965500000000,  0.0000000000000000, -0.0003802100000000 ]  - [  -0.0010965500000000,  0.0000000000000000,  0.0003802100000000 ]  - [   0.0001485800000000,  0.0119125300000000,  0.0000000000000000 ]  - [   0.0020802900000000, -0.0019656500000000,  0.0000000000000000 ]  - [   0.0007881700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0015544200000000,  0.0019250900000000,  0.0019250900000000 ]  - [  -0.0015544200000000,  0.0019250900000000, -0.0019250900000000 ]  - [  -0.0015544200000000, -0.0019250900000000, -0.0019250900000000 ]  - [  -0.0015544200000000, -0.0019250900000000,  0.0019250900000000 ]  - [   0.0016225700000000, -0.0021294600000000,  0.0021294600000000 ]  - [   0.0016225700000000, -0.0021294600000000, -0.0021294600000000 ]  - [   0.0016225700000000,  0.0021294600000000, -0.0021294600000000 ]  - [   0.0016225700000000,  0.0021294600000000,  0.0021294600000000 ]  - [   0.0078691000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009245300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009166000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009166000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0026537600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0026537600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0037844000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0100938200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0340306500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0020625200000000,  0.0000000000000000, -0.0019226100000000 ]  - [  -0.0020625200000000,  0.0000000000000000,  0.0019226100000000 ]  - [  -0.0020625200000000, -0.0019226100000000,  0.0000000000000000 ]  - [  -0.0001686900000000,  0.0116971400000000,  0.0000000000000000 ]  - [  -0.0417198600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0023774700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009100600000000,  0.0000000000000000,  0.0004643500000000 ]  - [  -0.0009100600000000,  0.0000000000000000, -0.0004643500000000 ]  - [  -0.0009100600000000,  0.0004643500000000,  0.0000000000000000 ]  - [   0.0010857200000000, -0.0004023500000000,  0.0000000000000000 ]  - [   0.0016867200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0028250100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001686900000000,  0.0000000000000000, -0.0116971400000000 ]  - [  -0.0001686900000000,  0.0000000000000000,  0.0116971400000000 ]  - [   0.0010857200000000,  0.0004023500000000,  0.0000000000000000 ]  - [  -0.0009100600000000, -0.0004643500000000,  0.0000000000000000 ]  - [  -0.0006763800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0028250100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010857200000000,  0.0000000000000000,  0.0004023500000000 ]  - [   0.0010857200000000,  0.0000000000000000, -0.0004023500000000 ]  - [  -0.0001686900000000, -0.0116971400000000,  0.0000000000000000 ]  - [  -0.0020625200000000,  0.0019226100000000,  0.0000000000000000 ]  - [  -0.0006763800000000,  0.0000000000000000,  0.0000000000000000 ]