# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/233289c4-9ecd-404f-a770-fd651f241b01/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 VFeSb / F-43m (216) / materials id 567636](https://mdr.nims.go.jp/datasets/1b1b9bc5-1c59-4f00-950d-13f04f95f937)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "F-43m"  number: 216  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:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.858078060000000,     2.858078060000000 ] # a  - [     2.858078060000000,     0.000000000000000,     2.858078060000000 ] # b  - [     2.858078060000000,     2.858078060000000,     0.000000000000000 ] # c  points:  - symbol: V  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 50.941500  - symbol: Fe # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000  - symbol: Sb # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [    -0.174942737568196,     0.174942737568196,     0.174942737568196 ] # a*  - [     0.174942737568196,    -0.174942737568196,     0.174942737568196 ] # b*  - [     0.174942737568196,     0.174942737568196,    -0.174942737568196 ] # c*unit_cell:  lattice:  - [     5.716156120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.716156120000000,     0.000000000000000 ] # b  - [    -0.000000000000000,     0.000000000000000,     5.716156120000000 ] # c  points:  - symbol: V  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: Fe # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Fe # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Fe # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Fe # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 55.845000    reduced_to: 5  - symbol: Sb # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 9  - symbol: Sb # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 9supercell:  lattice:  - [    11.432312240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.432312240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.432312240000000 ] # c  points:  - symbol: V  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: V  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 50.941500    reduced_to: 1  - symbol: Fe # 33    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 34    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 36    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 37    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 38    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 39    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 40    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 41    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 43    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 44    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 46    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 47    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 48    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Sb # 65    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 66    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 67    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 82    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 83    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 85    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 86    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 87    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 88    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 89    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 90    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 91    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 92    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 95    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65  - symbol: Sb # 96    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 65born_effective_charge:- # 1 (V)  - [  5.505653560000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  5.505653560000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.505653560000000 ]- # 2 (Fe)  - [ -8.127559809999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -8.127559809999999, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -8.127559809999999 ]- # 3 (Sb)  - [  2.621906240000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.621906240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.621906240000000 ]dielectric_constant:  - [ 31.721321570000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 31.721321570000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 31.721321570000001 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1080697300000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0012072000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000223000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0014548300000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000223000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0014548300000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003472700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000205100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000796800000000,  0.0010013500000000,  0.0010013500000000 ]  - [   0.0012468600000000, -0.0001004300000000, -0.0001004300000000 ]  - [   0.0000816800000000,  0.0010226500000000, -0.0010226500000000 ]  - [   0.0012505500000000, -0.0001020600000000,  0.0001020600000000 ]  - [   0.0000816800000000, -0.0010226500000000,  0.0010226500000000 ]  - [   0.0012505500000000,  0.0001020600000000, -0.0001020600000000 ]  - [   0.0000796800000000, -0.0010013500000000, -0.0010013500000000 ]  - [   0.0012468600000000,  0.0001004300000000,  0.0001004300000000 ]  - [   0.0029916700000000, -0.0010308400000000,  0.0047864000000000 ]  - [   0.0030074000000000, -0.0009923100000000, -0.0047391600000000 ]  - [  -0.0000013300000000,  0.0001014800000000,  0.0005109500000000 ]  - [   0.0000045800000000,  0.0000996000000000, -0.0005104300000000 ]  - [   0.0029916700000000,  0.0010308400000000, -0.0047864000000000 ]  - [   0.0030074000000000,  0.0009923100000000,  0.0047391600000000 ]  - [  -0.0000013300000000, -0.0001014800000000, -0.0005109500000000 ]  - [   0.0000045800000000, -0.0000996000000000,  0.0005104300000000 ]  - [   0.0029916700000000,  0.0047864000000000, -0.0010308400000000 ]  - [   0.0030074000000000, -0.0047391600000000, -0.0009923100000000 ]  - [   0.0029916700000000, -0.0047864000000000,  0.0010308400000000 ]  - [   0.0030074000000000,  0.0047391600000000,  0.0009923100000000 ]  - [  -0.0000013300000000,  0.0005109500000000,  0.0001014800000000 ]  - [   0.0000045800000000, -0.0005104300000000,  0.0000996000000000 ]  - [  -0.0000013300000000, -0.0005109500000000, -0.0001014800000000 ]  - [   0.0000045800000000,  0.0005104300000000, -0.0000996000000000 ]  - [   0.0123199800000000, -0.0054678100000000, -0.0054678100000000 ]  - [  -0.0033562800000000,  0.0009899500000000,  0.0009899500000000 ]  - [   0.0014604200000000, -0.0002807300000000, -0.0006353800000000 ]  - [  -0.0018024100000000, -0.0010016700000000,  0.0014592400000000 ]  - [   0.0014604200000000, -0.0006353800000000, -0.0002807300000000 ]  - [  -0.0018024100000000,  0.0014592400000000, -0.0010016700000000 ]  - [   0.0003694600000000, -0.0005141200000000, -0.0005141200000000 ]  - [  -0.0003578900000000, -0.0000741100000000, -0.0000741100000000 ]  - [   0.0003694600000000,  0.0005141200000000,  0.0005141200000000 ]  - [  -0.0003578900000000,  0.0000741100000000,  0.0000741100000000 ]  - [   0.0014604200000000,  0.0006353800000000,  0.0002807300000000 ]  - [  -0.0018024100000000, -0.0014592400000000,  0.0010016700000000 ]  - [   0.0014604200000000,  0.0002807300000000,  0.0006353800000000 ]  - [  -0.0018024100000000,  0.0010016700000000, -0.0014592400000000 ]  - [   0.0123199800000000,  0.0054678100000000,  0.0054678100000000 ]  - [  -0.0033562800000000, -0.0009899500000000, -0.0009899500000000 ]  - [  -0.0018043800000000, -0.0014520700000000, -0.0010147700000000 ]  - [   0.0014336700000000,  0.0006367300000000, -0.0002690800000000 ]  - [  -0.0003572800000000,  0.0000776000000000, -0.0000776000000000 ]  - [   0.0003520900000000,  0.0005082400000000, -0.0005082400000000 ]  - [  -0.0033615100000000, -0.0009935800000000,  0.0009935800000000 ]  - [   0.0119477200000000,  0.0056399100000000, -0.0056399100000000 ]  - [  -0.0018043800000000,  0.0010147700000000,  0.0014520700000000 ]  - [   0.0014336700000000,  0.0002690800000000, -0.0006367300000000 ]  - [  -0.0018043800000000, -0.0010147700000000, -0.0014520700000000 ]  - [   0.0014336700000000, -0.0002690800000000,  0.0006367300000000 ]  - [  -0.0033615100000000,  0.0009935800000000, -0.0009935800000000 ]  - [   0.0119477200000000, -0.0056399100000000,  0.0056399100000000 ]  - [  -0.0003572800000000, -0.0000776000000000,  0.0000776000000000 ]  - [   0.0003520900000000, -0.0005082400000000,  0.0005082400000000 ]  - [  -0.0018043800000000,  0.0014520700000000,  0.0010147700000000 ]  - [   0.0014336700000000, -0.0006367300000000,  0.0002690800000000 ]  - [  -0.0061012400000000, -0.0000144000000000, -0.0003970300000000 ]  - [   0.0009556900000000,  0.0000000600000000,  0.0002629100000000 ]  - [  -0.0061012400000000,  0.0000144000000000,  0.0003970300000000 ]  - [   0.0009556900000000, -0.0000000600000000, -0.0002629100000000 ]  - [   0.0000497600000000, -0.0000014300000000,  0.0000492600000000 ]  - [   0.0001799000000000,  0.0000015000000000,  0.0001002500000000 ]  - [   0.0000497600000000,  0.0000014300000000, -0.0000492600000000 ]  - [   0.0001799000000000, -0.0000015000000000, -0.0001002500000000 ]  - [  -0.0061012400000000, -0.0003970300000000, -0.0000144000000000 ]  - [   0.0009556900000000,  0.0002629100000000,  0.0000000600000000 ]  - [   0.0000497600000000,  0.0000492600000000, -0.0000014300000000 ]  - [   0.0001799000000000,  0.0001002500000000,  0.0000015000000000 ]  - [  -0.0061012400000000,  0.0003970300000000,  0.0000144000000000 ]  - [   0.0009556900000000, -0.0002629100000000, -0.0000000600000000 ]  - [   0.0000497600000000, -0.0000492600000000,  0.0000014300000000 ]  - [   0.0001799000000000, -0.0001002500000000, -0.0000015000000000 ]  - [   0.0005139400000000,  0.0017353700000000,  0.0017353700000000 ]  - [  -0.0003811100000000, -0.0002720800000000, -0.0002720800000000 ]  - [  -0.0003856600000000, -0.0002799900000000,  0.0002799900000000 ]  - [   0.0005154700000000,  0.0017201600000000, -0.0017201600000000 ]  - [  -0.0003856600000000,  0.0002799900000000, -0.0002799900000000 ]  - [   0.0005154700000000, -0.0017201600000000,  0.0017201600000000 ]  - [   0.0005139400000000, -0.0017353700000000, -0.0017353700000000 ]  - [  -0.0003811100000000,  0.0002720800000000,  0.0002720800000000 ]  - [   0.0320844500000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0308741000000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003074500000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003022700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003074500000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003022700000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000427200000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000439700000000, -0.0000000000000000,  0.0000000000000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0119108300000000, -0.0055855900000000, -0.0055855900000000 ]  - [  -0.0033679700000000, -0.0002724600000000, -0.0002724600000000 ]  - [   0.0014420900000000,  0.0009931200000000, -0.0006332800000000 ]  - [  -0.0018051500000000, -0.0010082500000000, -0.0005106000000000 ]  - [   0.0014420900000000, -0.0006332800000000,  0.0009931200000000 ]  - [  -0.0018051500000000, -0.0005106000000000, -0.0010082500000000 ]  - [   0.0003621800000000,  0.0014565300000000,  0.0014565300000000 ]  - [  -0.0003580100000000, -0.0000786900000000, -0.0000786900000000 ]  - [   0.0119108300000000,  0.0055855900000000,  0.0055855900000000 ]  - [  -0.0033679700000000,  0.0002724600000000,  0.0002724600000000 ]  - [   0.0014420900000000, -0.0009931200000000,  0.0006332800000000 ]  - [  -0.0018051500000000,  0.0010082500000000,  0.0005106000000000 ]  - [   0.0014420900000000,  0.0006332800000000, -0.0009931200000000 ]  - [  -0.0018051500000000,  0.0005106000000000,  0.0010082500000000 ]  - [   0.0003621800000000, -0.0014565300000000, -0.0014565300000000 ]  - [  -0.0003580100000000,  0.0000786900000000,  0.0000786900000000 ]  - [   0.0123568200000000,  0.0055265200000000, -0.0055265200000000 ]  - [  -0.0033555600000000,  0.0002713000000000, -0.0002713000000000 ]  - [   0.0014492900000000, -0.0009873400000000, -0.0006393000000000 ]  - [  -0.0018062800000000,  0.0010066700000000, -0.0005144500000000 ]  - [   0.0014492900000000,  0.0006393000000000,  0.0009873400000000 ]  - [  -0.0018062800000000,  0.0005144500000000, -0.0010066700000000 ]  - [   0.0003528800000000, -0.0014616300000000,  0.0014616300000000 ]  - [  -0.0003577500000000,  0.0000770500000000, -0.0000770500000000 ]  - [   0.0123568200000000, -0.0055265200000000,  0.0055265200000000 ]  - [  -0.0033555600000000, -0.0002713000000000,  0.0002713000000000 ]  - [   0.0014492900000000,  0.0009873400000000,  0.0006393000000000 ]  - [  -0.0018062800000000, -0.0010066700000000,  0.0005144500000000 ]  - [   0.0014492900000000, -0.0006393000000000, -0.0009873400000000 ]  - [  -0.0018062800000000, -0.0005144500000000,  0.0010066700000000 ]  - [   0.0003528800000000,  0.0014616300000000, -0.0014616300000000 ]  - [  -0.0003577500000000, -0.0000770500000000,  0.0000770500000000 ]  - [  -0.1502795600000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0047249600000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0028502100000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0025956000000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0028502100000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0025956000000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0029406700000000, -0.0000000000000000, -0.0000000000000000 ]  - [   0.0009218400000000, -0.0000000000000000, -0.0000000000000000 ]  - [  -0.0090975600000000, -0.0023364700000000, -0.0023364700000000 ]  - [   0.0024392700000000,  0.0004121300000000,  0.0004121300000000 ]  - [  -0.0091451900000000, -0.0023330200000000,  0.0023330200000000 ]  - [   0.0024279800000000,  0.0004098900000000, -0.0004098900000000 ]  - [  -0.0091451900000000,  0.0023330200000000, -0.0023330200000000 ]  - [   0.0024279800000000, -0.0004098900000000,  0.0004098900000000 ]  - [  -0.0090975600000000,  0.0023364700000000,  0.0023364700000000 ]  - [   0.0024392700000000, -0.0004121300000000, -0.0004121300000000 ]  - [   0.0056117200000000,  0.0023234900000000,  0.0067272100000000 ]  - [   0.0055814200000000,  0.0023463300000000, -0.0066683500000000 ]  - [   0.0006661000000000, -0.0004113200000000,  0.0007395700000000 ]  - [   0.0006648700000000, -0.0004115100000000, -0.0007420500000000 ]  - [   0.0056117200000000, -0.0023234900000000, -0.0067272100000000 ]  - [   0.0055814200000000, -0.0023463300000000,  0.0066683500000000 ]  - [   0.0006661000000000,  0.0004113200000000, -0.0007395700000000 ]  - [   0.0006648700000000,  0.0004115100000000,  0.0007420500000000 ]  - [   0.0056117200000000,  0.0067272100000000,  0.0023234900000000 ]  - [   0.0055814200000000, -0.0066683500000000,  0.0023463300000000 ]  - [   0.0056117200000000, -0.0067272100000000, -0.0023234900000000 ]  - [   0.0055814200000000,  0.0066683500000000, -0.0023463300000000 ]  - [   0.0006661000000000,  0.0007395700000000, -0.0004113200000000 ]  - [   0.0006648700000000, -0.0007420500000000, -0.0004115100000000 ]  - [   0.0006661000000000, -0.0007395700000000,  0.0004113200000000 ]  - [   0.0006648700000000,  0.0007420500000000,  0.0004115100000000 ]  - [   0.0239814800000000, -0.0190511500000000,  0.0190511500000000 ]  - [  -0.0019486000000000,  0.0004694700000000, -0.0004694700000000 ]  - [   0.0009953800000000, -0.0009892700000000,  0.0004138900000000 ]  - [  -0.0006320200000000,  0.0004172000000000,  0.0001058600000000 ]  - [   0.0009953800000000, -0.0004138900000000,  0.0009892700000000 ]  - [  -0.0006320200000000, -0.0001058600000000, -0.0004172000000000 ]  - [   0.0004585600000000,  0.0001548900000000, -0.0001548900000000 ]  - [  -0.0002864100000000,  0.0000634800000000, -0.0000634800000000 ]  - [   0.0239814800000000,  0.0190511500000000, -0.0190511500000000 ]  - [  -0.0019486000000000, -0.0004694700000000,  0.0004694700000000 ]  - [   0.0009953800000000,  0.0009892700000000, -0.0004138900000000 ]  - [  -0.0006320200000000, -0.0004172000000000, -0.0001058600000000 ]  - [   0.0009953800000000,  0.0004138900000000, -0.0009892700000000 ]  - [  -0.0006320200000000,  0.0001058600000000,  0.0004172000000000 ]  - [   0.0004585600000000, -0.0001548900000000,  0.0001548900000000 ]  - [  -0.0002864100000000, -0.0000634800000000,  0.0000634800000000 ]  - [   0.0243933900000000,  0.0196726000000000,  0.0196726000000000 ]  - [  -0.0019499000000000, -0.0004726800000000, -0.0004726800000000 ]  - [   0.0009923000000000,  0.0009769800000000,  0.0004131600000000 ]  - [  -0.0006300600000000, -0.0004139900000000,  0.0001092300000000 ]  - [   0.0009923000000000,  0.0004131600000000,  0.0009769800000000 ]  - [  -0.0006300600000000,  0.0001092300000000, -0.0004139900000000 ]  - [   0.0004525400000000, -0.0001578200000000, -0.0001578200000000 ]  - [  -0.0002869500000000, -0.0000636400000000, -0.0000636400000000 ]  - [   0.0243933900000000, -0.0196726000000000, -0.0196726000000000 ]  - [  -0.0019499000000000,  0.0004726800000000,  0.0004726800000000 ]  - [   0.0009923000000000, -0.0009769800000000, -0.0004131600000000 ]  - [  -0.0006300600000000,  0.0004139900000000, -0.0001092300000000 ]  - [   0.0009923000000000, -0.0004131600000000, -0.0009769800000000 ]  - [  -0.0006300600000000, -0.0001092300000000,  0.0004139900000000 ]  - [   0.0004525400000000,  0.0001578200000000,  0.0001578200000000 ]  - [  -0.0002869500000000,  0.0000636400000000,  0.0000636400000000 ]- atom:   65  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0061018100000000,  0.0000488500000000, -0.0003980800000000 ]  - [   0.0009546500000000, -0.0000000300000000,  0.0000499400000000 ]  - [  -0.0061018100000000, -0.0000488500000000,  0.0003980800000000 ]  - [   0.0009546500000000,  0.0000000300000000, -0.0000499400000000 ]  - [   0.0000484700000000,  0.0000030600000000,  0.0002632200000000 ]  - [   0.0001762300000000,  0.0000000200000000,  0.0001014900000000 ]  - [   0.0000484700000000, -0.0000030600000000, -0.0002632200000000 ]  - [   0.0001762300000000, -0.0000000200000000, -0.0001014900000000 ]  - [  -0.0061018100000000,  0.0003980800000000, -0.0000488500000000 ]  - [   0.0009546500000000, -0.0000499400000000,  0.0000000300000000 ]  - [   0.0000484700000000, -0.0002632200000000, -0.0000030600000000 ]  - [   0.0001762300000000, -0.0001014900000000, -0.0000000200000000 ]  - [  -0.0061018100000000, -0.0003980800000000,  0.0000488500000000 ]  - [   0.0009546500000000,  0.0000499400000000, -0.0000000300000000 ]  - [   0.0000484700000000,  0.0002632200000000,  0.0000030600000000 ]  - [   0.0001762300000000,  0.0001014900000000,  0.0000000200000000 ]  - [   0.0005091600000000, -0.0017217000000000,  0.0017217000000000 ]  - [  -0.0003817700000000,  0.0002756800000000, -0.0002756800000000 ]  - [  -0.0003852800000000,  0.0002763900000000,  0.0002763900000000 ]  - [   0.0005204100000000, -0.0017330800000000, -0.0017330800000000 ]  - [  -0.0003852800000000, -0.0002763900000000, -0.0002763900000000 ]  - [   0.0005204100000000,  0.0017330800000000,  0.0017330800000000 ]  - [   0.0005091600000000,  0.0017217000000000, -0.0017217000000000 ]  - [  -0.0003817700000000, -0.0002756800000000,  0.0002756800000000 ]  - [   0.0320394000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0309071900000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003025900000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003009400000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003025900000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003009400000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000501400000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000469200000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0243542300000000, -0.0196509000000000,  0.0196509000000000 ]  - [  -0.0019456400000000, -0.0009845700000000,  0.0009845700000000 ]  - [   0.0010002800000000,  0.0004724300000000,  0.0004147900000000 ]  - [  -0.0006296700000000,  0.0004134800000000, -0.0001543600000000 ]  - [   0.0010002800000000, -0.0004147900000000, -0.0004724300000000 ]  - [  -0.0006296700000000,  0.0001543600000000, -0.0004134800000000 ]  - [   0.0004578800000000, -0.0001038500000000,  0.0001038500000000 ]  - [  -0.0002858700000000,  0.0000637100000000, -0.0000637100000000 ]  - [   0.0010002800000000,  0.0004147900000000,  0.0004724300000000 ]  - [  -0.0006296700000000, -0.0001543600000000,  0.0004134800000000 ]  - [   0.0004578800000000,  0.0001038500000000, -0.0001038500000000 ]  - [  -0.0002858700000000, -0.0000637100000000,  0.0000637100000000 ]  - [   0.0243542300000000,  0.0196509000000000, -0.0196509000000000 ]  - [  -0.0019456400000000,  0.0009845700000000, -0.0009845700000000 ]  - [   0.0010002800000000, -0.0004724300000000, -0.0004147900000000 ]  - [  -0.0006296700000000, -0.0004134800000000,  0.0001543600000000 ]  - [  -0.0006294700000000, -0.0001559900000000, -0.0004166100000000 ]  - [   0.0009898300000000,  0.0004130800000000, -0.0004701400000000 ]  - [  -0.0002858000000000, -0.0000629900000000, -0.0000629900000000 ]  - [   0.0004553200000000,  0.0001095700000000,  0.0001095700000000 ]  - [  -0.0019490600000000,  0.0009792700000000,  0.0009792700000000 ]  - [   0.0240189200000000,  0.0190700400000000,  0.0190700400000000 ]  - [  -0.0006294700000000, -0.0004166100000000, -0.0001559900000000 ]  - [   0.0009898300000000, -0.0004701400000000,  0.0004130800000000 ]  - [  -0.0019490600000000, -0.0009792700000000, -0.0009792700000000 ]  - [   0.0240189200000000, -0.0190700400000000, -0.0190700400000000 ]  - [  -0.0006294700000000,  0.0004166100000000,  0.0001559900000000 ]  - [   0.0009898300000000,  0.0004701400000000, -0.0004130800000000 ]  - [  -0.0006294700000000,  0.0001559900000000,  0.0004166100000000 ]  - [   0.0009898300000000, -0.0004130800000000,  0.0004701400000000 ]  - [  -0.0002858000000000,  0.0000629900000000,  0.0000629900000000 ]  - [   0.0004553200000000, -0.0001095700000000, -0.0001095700000000 ]  - [  -0.1508962100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0019606000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001869000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001297100000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001869000000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0001297100000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001328600000000, -0.0000000000000000,  0.0000000000000000 ]  - [   0.0000086700000000, -0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000114100000000, -0.0000764600000000,  0.0000764600000000 ]  - [   0.0002127200000000,  0.0001041200000000, -0.0001041200000000 ]  - [  -0.0000037100000000, -0.0000817700000000, -0.0000817700000000 ]  - [   0.0002109000000000,  0.0001057000000000,  0.0001057000000000 ]  - [  -0.0000037100000000,  0.0000817700000000,  0.0000817700000000 ]  - [   0.0002109000000000, -0.0001057000000000, -0.0001057000000000 ]  - [  -0.0000114100000000,  0.0000764600000000, -0.0000764600000000 ]  - [   0.0002127200000000, -0.0001041200000000,  0.0001041200000000 ]  - [   0.0015977500000000,  0.0000808400000000,  0.0020591500000000 ]  - [   0.0015807400000000,  0.0000771100000000, -0.0020435300000000 ]  - [  -0.0000430900000000, -0.0001052000000000, -0.0000343500000000 ]  - [  -0.0000419100000000, -0.0001042800000000,  0.0000358300000000 ]  - [   0.0015977500000000, -0.0000808400000000, -0.0020591500000000 ]  - [   0.0015807400000000, -0.0000771100000000,  0.0020435300000000 ]  - [  -0.0000430900000000,  0.0001052000000000,  0.0000343500000000 ]  - [  -0.0000419100000000,  0.0001042800000000, -0.0000358300000000 ]  - [   0.0015977500000000, -0.0020591500000000, -0.0000808400000000 ]  - [   0.0015807400000000,  0.0020435300000000, -0.0000771100000000 ]  - [   0.0015977500000000,  0.0020591500000000,  0.0000808400000000 ]  - [   0.0015807400000000, -0.0020435300000000,  0.0000771100000000 ]  - [  -0.0000430900000000,  0.0000343500000000,  0.0001052000000000 ]  - [  -0.0000419100000000, -0.0000358300000000,  0.0001042800000000 ]  - [  -0.0000430900000000, -0.0000343500000000, -0.0001052000000000 ]  - [  -0.0000419100000000,  0.0000358300000000, -0.0001042800000000 ]