# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/763e702e-deba-483a-b4b7-b7eedfc6f706/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 K3SbS4 / I-43m (217) / materials id 9911](https://mdr.nims.go.jp/datasets/c6f9ec26-b969-4d29-a7a0-572cf3a89920)

## 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: "I-43m"  number: 217  Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -3.856446755000000,     3.856446755000000,     3.856446755000000 ] # a  - [     3.856446755000000,    -3.856446755000000,     3.856446755000000 ] # b  - [     3.856446755000000,     3.856446755000000,    -3.856446755000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.645869360000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.645869360000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.354130640000000,  0.354130640000000,  0.354130640000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.645869360000000 ]    mass: 32.065000  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sb # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.129653028231684,     0.129653028231684 ] # a*  - [     0.129653028231684,     0.000000000000000,     0.129653028231684 ] # b*  - [     0.129653028231684,     0.129653028231684,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.712893510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.712893510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.712893510000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.677065320000000,  0.322934680000000,  0.322934680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.322934680000000,  0.677065320000000,  0.322934680000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.177065320000000,  0.177065320000000,  0.177065320000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.322934680000000,  0.322934680000000,  0.677065320000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.177065320000000,  0.822934680000000,  0.822934680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.822934680000000,  0.177065320000000,  0.822934680000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 7    coordinates: [  0.677065320000000,  0.677065320000000,  0.677065320000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 8    coordinates: [  0.822934680000000,  0.822934680000000,  0.177065320000000 ]    mass: 32.065000    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 15  - symbol: Sb # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 15supercell:  lattice:  - [    15.425787020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.425787020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.425787020000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.338532660000000,  0.161467340000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.838532660000000,  0.161467340000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.338532660000000,  0.661467340000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.838532660000000,  0.661467340000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.338532660000000,  0.161467340000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.838532660000000,  0.161467340000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.338532660000000,  0.661467340000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.838532660000000,  0.661467340000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.161467340000000,  0.338532660000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.661467340000000,  0.338532660000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.161467340000000,  0.838532660000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 12    coordinates: [  0.661467340000000,  0.838532660000000,  0.161467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 13    coordinates: [  0.161467340000000,  0.338532660000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 14    coordinates: [  0.661467340000000,  0.338532660000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 15    coordinates: [  0.161467340000000,  0.838532660000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.661467340000000,  0.838532660000000,  0.661467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 17    coordinates: [  0.088532660000000,  0.088532660000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.588532660000000,  0.088532660000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.088532660000000,  0.588532660000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.588532660000000,  0.588532660000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.088532660000000,  0.088532660000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 22    coordinates: [  0.588532660000000,  0.088532660000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 23    coordinates: [  0.088532660000000,  0.588532660000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 24    coordinates: [  0.588532660000000,  0.588532660000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 25    coordinates: [  0.161467340000000,  0.161467340000000,  0.338532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.661467340000000,  0.161467340000000,  0.338532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.161467340000000,  0.661467340000000,  0.338532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.661467340000000,  0.661467340000000,  0.338532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.161467340000000,  0.161467340000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.661467340000000,  0.161467340000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.161467340000000,  0.661467340000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 32    coordinates: [  0.661467340000000,  0.661467340000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 33    coordinates: [  0.088532660000000,  0.411467340000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.588532660000000,  0.411467340000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.088532660000000,  0.911467340000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 36    coordinates: [  0.588532660000000,  0.911467340000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 37    coordinates: [  0.088532660000000,  0.411467340000000,  0.911467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.588532660000000,  0.411467340000000,  0.911467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.088532660000000,  0.911467340000000,  0.911467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.588532660000000,  0.911467340000000,  0.911467340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.411467340000000,  0.088532660000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.911467340000000,  0.088532660000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.411467340000000,  0.588532660000000,  0.411467340000000 ]    mass: 32.065000    reduced_to: 9  - 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symbol: S  # 52    coordinates: [  0.838532660000000,  0.838532660000000,  0.338532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 53    coordinates: [  0.338532660000000,  0.338532660000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 54    coordinates: [  0.838532660000000,  0.338532660000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 55    coordinates: [  0.338532660000000,  0.838532660000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 56    coordinates: [  0.838532660000000,  0.838532660000000,  0.838532660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 57    coordinates: [  0.411467340000000,  0.411467340000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.911467340000000,  0.411467340000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 59    coordinates: [  0.411467340000000,  0.911467340000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 60    coordinates: [  0.911467340000000,  0.911467340000000,  0.088532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 61    coordinates: [  0.411467340000000,  0.411467340000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 62    coordinates: [  0.911467340000000,  0.411467340000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 63    coordinates: [  0.411467340000000,  0.911467340000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 64    coordinates: [  0.911467340000000,  0.911467340000000,  0.588532660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: K  # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 65  - 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symbol: K  # 108    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 109    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 110    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 111    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: K  # 112    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 81  - symbol: Sb # 113    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 114    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 115    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 116    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 121    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 122    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 123    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 124    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 125    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 126    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 127    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 113  - symbol: Sb # 128    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 113born_effective_charge:- # 1 (S)  - [ -1.631719970000000,  0.248370540000000,  0.248370540000000 ]  - [  0.248370540000000, -1.631719970000000, -0.248370540000000 ]  - [  0.248370540000000, -0.248370540000000, -1.631719970000000 ]- # 2 (S)  - [ -1.631719970000000,  0.248370540000000, -0.248370540000000 ]  - [  0.248370540000000, -1.631719970000000,  0.248370540000000 ]  - [ -0.248370540000000,  0.248370540000000, -1.631719970000000 ]- # 3 (S)  - [ -1.631719970000000, -0.248370540000000, -0.248370540000000 ]  - [ -0.248370540000000, -1.631719970000000, -0.248370540000000 ]  - [ -0.248370540000000, -0.248370540000000, -1.631719970000000 ]- # 4 (S)  - [ -1.631719970000000, -0.248370540000000,  0.248370540000000 ]  - [ -0.248370540000000, -1.631719970000000,  0.248370540000000 ]  - [  0.248370540000000,  0.248370540000000, -1.631719970000000 ]- # 5 (K)  - [  1.086559890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.086559890000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.478894290000000 ]- # 6 (K)  - [  1.478894290000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.086559890000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.086559890000000 ]- # 7 (K)  - [  1.086559890000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.478894290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.086559890000000 ]- # 8 (Sb)  - [  2.874865800000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.874865800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.874865800000000 ]dielectric_constant:  - [  4.092144320000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.092144320000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.092144320000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0580878300000000,  0.0282048900000000,  0.0282048900000000 ]  - [   0.0019291100000000, -0.0014090100000000, -0.0014090100000000 ]  - [   0.0010145700000000, -0.0014080700000000, -0.0011826800000000 ]  - [   0.0015787700000000, -0.0013767200000000, -0.0013629300000000 ]  - [   0.0010145700000000, -0.0011826800000000, -0.0014080700000000 ]  - [   0.0015787700000000, -0.0013629300000000, -0.0013767200000000 ]  - [   0.0011500100000000, -0.0013632500000000, -0.0013632500000000 ]  - [   0.0014751700000000, -0.0013606300000000, -0.0013606300000000 ]  - [   0.0012294400000000, -0.0036325000000000, -0.0021295200000000 ]  - [  -0.0003279500000000,  0.0014786200000000, -0.0013278800000000 ]  - [  -0.0015668200000000,  0.0014805000000000, -0.0012876300000000 ]  - [  -0.0009927900000000,  0.0011311200000000, -0.0012040900000000 ]  - [  -0.0015064700000000,  0.0013159300000000, -0.0014553700000000 ]  - [  -0.0011676300000000,  0.0013525200000000, -0.0013365300000000 ]  - [  -0.0015276700000000,  0.0013525700000000, -0.0013839300000000 ]  - [  -0.0011378800000000,  0.0012528700000000, -0.0013338100000000 ]  - [   0.0020175500000000,  0.0024088500000000,  0.0024088500000000 ]  - [   0.0020096900000000,  0.0005585100000000,  0.0005585100000000 ]  - [   0.0015662400000000,  0.0009214200000000,  0.0016576200000000 ]  - [   0.0015663000000000,  0.0014890500000000,  0.0013478300000000 ]  - [   0.0015662400000000,  0.0016576200000000,  0.0009214200000000 ]  - [   0.0015663000000000,  0.0013478300000000,  0.0014890500000000 ]  - [   0.0013036600000000,  0.0011632400000000,  0.0011632400000000 ]  - [   0.0013030300000000,  0.0013594200000000,  0.0013594200000000 ]  - [   0.0012294400000000, -0.0021295200000000, -0.0036325000000000 ]  - [  -0.0003279500000000, -0.0013278800000000,  0.0014786200000000 ]  - [  -0.0015064700000000, -0.0014553700000000,  0.0013159300000000 ]  - [  -0.0011676300000000, -0.0013365300000000,  0.0013525200000000 ]  - [  -0.0015668200000000, -0.0012876300000000,  0.0014805000000000 ]  - [  -0.0009927900000000, -0.0012040900000000,  0.0011311200000000 ]  - [  -0.0015276700000000, -0.0013839300000000,  0.0013525700000000 ]  - [  -0.0011378800000000, -0.0013338100000000,  0.0012528700000000 ]  - [   0.0016143600000000, -0.0016394200000000, -0.0016394200000000 ]  - [   0.0011882500000000, -0.0011019200000000, -0.0011019200000000 ]  - [   0.0014526600000000, -0.0010691400000000, -0.0014763800000000 ]  - [   0.0014520100000000, -0.0014760800000000, -0.0011021200000000 ]  - [   0.0014526600000000, -0.0014763800000000, -0.0010691400000000 ]  - [   0.0014520100000000, -0.0011021200000000, -0.0014760800000000 ]  - [   0.0011900900000000, -0.0010681200000000, -0.0010681200000000 ]  - [   0.0016149200000000, -0.0016384700000000, -0.0016384700000000 ]  - [  -0.0010028000000000,  0.0007666700000000, -0.0005560900000000 ]  - [  -0.0008620800000000,  0.0015513600000000, -0.0014890400000000 ]  - [  -0.0014427600000000,  0.0013444100000000, -0.0013478000000000 ]  - [  -0.0011287900000000,  0.0012117000000000, -0.0013589700000000 ]  - [  -0.0009997300000000,  0.0007626700000000, -0.0024160300000000 ]  - [  -0.0008620700000000,  0.0013447700000000, -0.0009206500000000 ]  - [  -0.0014421000000000,  0.0015517800000000, -0.0016585300000000 ]  - [  -0.0011288400000000,  0.0012116600000000, -0.0011632700000000 ]  - [  -0.0023454900000000,  0.0021256800000000,  0.0021256800000000 ]  - [   0.0019086000000000,  0.0014560000000000,  0.0014560000000000 ]  - [   0.0009260700000000,  0.0013283800000000,  0.0012874900000000 ]  - [   0.0015532500000000,  0.0013367300000000,  0.0013838900000000 ]  - [   0.0009260700000000,  0.0012874900000000,  0.0013283800000000 ]  - [   0.0015532500000000,  0.0013838900000000,  0.0013367300000000 ]  - [   0.0010335000000000,  0.0012041900000000,  0.0012041900000000 ]  - [   0.0015286900000000,  0.0013341400000000,  0.0013341400000000 ]  - [  -0.0010028000000000, -0.0005560900000000,  0.0007666700000000 ]  - [  -0.0008620800000000, -0.0014890400000000,  0.0015513600000000 ]  - [  -0.0009997300000000, -0.0024160300000000,  0.0007626700000000 ]  - [  -0.0008620700000000, -0.0009206500000000,  0.0013447700000000 ]  - [  -0.0014427600000000, -0.0013478000000000,  0.0013444100000000 ]  - [  -0.0011287900000000, -0.0013589700000000,  0.0012117000000000 ]  - [  -0.0014421000000000, -0.0016585300000000,  0.0015517800000000 ]  - [  -0.0011288400000000, -0.0011632700000000,  0.0012116600000000 ]  - [   0.0031817300000000, -0.0025855500000000,  0.0029352600000000 ]  - [  -0.0003292000000000, -0.0000482700000000,  0.0001020800000000 ]  - [   0.0002554700000000,  0.0000903800000000, -0.0000242600000000 ]  - [  -0.0002047400000000,  0.0000137900000000, -0.0000088800000000 ]  - [   0.0005340900000000,  0.0002494600000000,  0.0004524000000000 ]  - [  -0.0001704600000000, -0.0000295200000000, -0.0000762700000000 ]  - [   0.0001223600000000,  0.0000054100000000,  0.0000471600000000 ]  - [  -0.0001159300000000,  0.0000267700000000, -0.0000110900000000 ]  - [   0.0013917200000000,  0.0002885100000000,  0.0002885100000000 ]  - [  -0.0004131200000000,  0.0000331400000000,  0.0000331400000000 ]  - [   0.0004877200000000,  0.0002763800000000, -0.0002903600000000 ]  - [  -0.0002594200000000, -0.0000337700000000,  0.0000339100000000 ]  - [   0.0004877200000000, -0.0002903600000000,  0.0002763800000000 ]  - [  -0.0002594200000000,  0.0000339100000000, -0.0000337700000000 ]  - [   0.0001692400000000,  0.0000181200000000,  0.0000181200000000 ]  - [  -0.0001273300000000, -0.0000143300000000, -0.0000143300000000 ]  - [  -0.0003722500000000, -0.0000202100000000, -0.0003226000000000 ]  - [  -0.0006988100000000, -0.0004484600000000,  0.0012188900000000 ]  - [  -0.0000284300000000,  0.0000033600000000, -0.0000379500000000 ]  - [  -0.0000142800000000,  0.0001457400000000,  0.0000189600000000 ]  - [  -0.0004968000000000,  0.0002790600000000,  0.0004303200000000 ]  - [   0.0000779300000000, -0.0001716600000000, -0.0002282600000000 ]  - [  -0.0000276400000000, -0.0000306900000000,  0.0000182600000000 ]  - [   0.0000180300000000,  0.0000899300000000,  0.0000186900000000 ]  - [  -0.0003722500000000, -0.0003226000000000, -0.0000202100000000 ]  - [  -0.0006988100000000,  0.0012188900000000, -0.0004484600000000 ]  - [  -0.0004968000000000,  0.0004303200000000,  0.0002790600000000 ]  - [   0.0000779300000000, -0.0002282600000000, -0.0001716600000000 ]  - [  -0.0000284300000000, -0.0000379500000000,  0.0000033600000000 ]  - [  -0.0000142800000000,  0.0000189600000000,  0.0001457400000000 ]  - [  -0.0000276400000000,  0.0000182600000000, -0.0000306900000000 ]  - [   0.0000180300000000,  0.0000186900000000,  0.0000899300000000 ]  - [  -0.0011388600000000, -0.0000049300000000, -0.0000049300000000 ]  - [   0.0049811000000000,  0.0031637400000000,  0.0031637400000000 ]  - [  -0.0000605300000000, -0.0000078400000000,  0.0000325000000000 ]  - [   0.0000292600000000,  0.0001484100000000, -0.0001081600000000 ]  - [  -0.0000605300000000,  0.0000325000000000, -0.0000078400000000 ]  - [   0.0000292600000000, -0.0001081600000000,  0.0001484100000000 ]  - [  -0.0000211300000000, -0.0000142600000000, -0.0000142600000000 ]  - [  -0.0000054300000000,  0.0000628000000000,  0.0000628000000000 ]  - [   0.0031817300000000,  0.0029352600000000, -0.0025855500000000 ]  - [  -0.0003292000000000,  0.0001020800000000, -0.0000482700000000 ]  - [   0.0005340900000000,  0.0004524000000000,  0.0002494600000000 ]  - [  -0.0001704600000000, -0.0000762700000000, -0.0000295200000000 ]  - [   0.0002554700000000, -0.0000242600000000,  0.0000903800000000 ]  - [  -0.0002047400000000, -0.0000088800000000,  0.0000137900000000 ]  - [   0.0001223600000000,  0.0000471600000000,  0.0000054100000000 ]  - [  -0.0001159300000000, -0.0000110900000000,  0.0000267700000000 ]  - [  -0.0005415200000000, -0.0010654900000000, -0.0010654900000000 ]  - [  -0.0006608300000000,  0.0008885200000000,  0.0008885200000000 ]  - [  -0.0003944600000000,  0.0002043700000000, -0.0004657200000000 ]  - [  -0.0006951600000000, -0.0002719500000000,  0.0005605000000000 ]  - [  -0.0003944600000000, -0.0004657200000000,  0.0002043700000000 ]  - [  -0.0006951600000000,  0.0005605000000000, -0.0002719500000000 ]  - [  -0.0004584300000000,  0.0003069500000000,  0.0003069500000000 ]  - [   0.0002868700000000, -0.0001173800000000, -0.0001173800000000 ]  - [   0.0445819000000000, -0.0294995100000000, -0.0294995100000000 ]  - [  -0.0012979100000000, -0.0000160000000000, -0.0000160000000000 ]  - [   0.0005189000000000, -0.0000020500000000,  0.0000074600000000 ]  - [  -0.0004513200000000,  0.0001407700000000, -0.0001434300000000 ]  - [   0.0005189000000000,  0.0000074600000000, -0.0000020500000000 ]  - [  -0.0004513200000000, -0.0001434300000000,  0.0001407700000000 ]  - [   0.0004728300000000,  0.0001141200000000,  0.0001141200000000 ]  - [  -0.0003503400000000,  0.0000328600000000,  0.0000328600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0611883400000000, -0.0320051100000000, -0.0320051100000000 ]  - [   0.0007114900000000, -0.0012324900000000, -0.0012324900000000 ]  - [   0.0016245700000000, -0.0012314800000000, -0.0014565200000000 ]  - [   0.0010609400000000, -0.0012629200000000, -0.0012767200000000 ]  - [   0.0016245700000000, -0.0014565200000000, -0.0012314800000000 ]  - [   0.0010609400000000, -0.0012767200000000, -0.0012629200000000 ]  - [   0.0014901700000000, -0.0012770700000000, -0.0012770700000000 ]  - [   0.0011647300000000, -0.0012792200000000, -0.0012792200000000 ]  - [  -0.0039008000000000,  0.0063439900000000, -0.0005076500000000 ]  - [  -0.0023078600000000,  0.0011613600000000, -0.0013130300000000 ]  - [  -0.0010728800000000,  0.0011631400000000, -0.0013523100000000 ]  - [  -0.0016471200000000,  0.0015082600000000, -0.0014359500000000 ]  - [  -0.0011333700000000,  0.0013235700000000, -0.0011839300000000 ]  - [  -0.0014727700000000,  0.0012871900000000, -0.0013032200000000 ]  - [  -0.0011128800000000,  0.0012872500000000, -0.0012562100000000 ]  - [  -0.0015021000000000,  0.0013867600000000, -0.0013059200000000 ]  - [   0.0006296900000000,  0.0002294700000000,  0.0002294700000000 ]  - [   0.0006220100000000,  0.0020878400000000,  0.0020878400000000 ]  - [   0.0010729900000000,  0.0017204600000000,  0.0009811500000000 ]  - [   0.0010731000000000,  0.0011508500000000,  0.0012928400000000 ]  - [   0.0010729900000000,  0.0009811500000000,  0.0017204600000000 ]  - [   0.0010731000000000,  0.0012928400000000,  0.0011508500000000 ]  - [   0.0013368300000000,  0.0014769000000000,  0.0014769000000000 ]  - [   0.0013360800000000,  0.0012808800000000,  0.0012808800000000 ]  - [  -0.0039008000000000, -0.0005076500000000,  0.0063439900000000 ]  - [  -0.0023078600000000, -0.0013130300000000,  0.0011613600000000 ]  - [  -0.0011333700000000, -0.0011839300000000,  0.0013235700000000 ]  - [  -0.0014727700000000, -0.0013032200000000,  0.0012871900000000 ]  - [  -0.0010728800000000, -0.0013523100000000,  0.0011631400000000 ]  - [  -0.0016471200000000, -0.0014359500000000,  0.0015082600000000 ]  - [  -0.0011128800000000, -0.0012562100000000,  0.0012872500000000 ]  - [  -0.0015021000000000, -0.0013059200000000,  0.0013867600000000 ]  - [   0.0010264600000000, -0.0010006600000000, -0.0010006600000000 ]  - [   0.0014499500000000, -0.0015362900000000, -0.0015362900000000 ]  - [   0.0011882100000000, -0.0015718500000000, -0.0011645000000000 ]  - [   0.0011874900000000, -0.0011641800000000, -0.0015364600000000 ]  - [   0.0011882100000000, -0.0011645000000000, -0.0015718500000000 ]  - [   0.0011874900000000, -0.0015364600000000, -0.0011641800000000 ]  - [   0.0014517000000000, -0.0015708400000000, -0.0015708400000000 ]  - [   0.0010269800000000, -0.0009997000000000, -0.0009997000000000 ]  - [  -0.0016413200000000,  0.0018758300000000, -0.0020855800000000 ]  - [  -0.0017780500000000,  0.0010878400000000, -0.0011509200000000 ]  - [  -0.0011991400000000,  0.0012943100000000, -0.0012928400000000 ]  - [  -0.0015108600000000,  0.0014281100000000, -0.0012805500000000 ]  - [  -0.0016381800000000,  0.0018719300000000, -0.0002366500000000 ]  - [  -0.0017779800000000,  0.0012946600000000, -0.0017197800000000 ]  - [  -0.0011985800000000,  0.0010882200000000, -0.0009821300000000 ]  - [  -0.0015109200000000,  0.0014280900000000, -0.0014768900000000 ]  - [   0.0050017000000000,  0.0005036400000000,  0.0005036400000000 ]  - [   0.0007320900000000,  0.0011845400000000,  0.0011845400000000 ]  - [   0.0017128200000000,  0.0013135600000000,  0.0013522600000000 ]  - [   0.0010866900000000,  0.0013034400000000,  0.0012560700000000 ]  - [   0.0017128200000000,  0.0013522600000000,  0.0013135600000000 ]  - [   0.0010866900000000,  0.0012560700000000,  0.0013034400000000 ]  - [   0.0016058900000000,  0.0014360100000000,  0.0014360100000000 ]  - [   0.0011114400000000,  0.0013061900000000,  0.0013061900000000 ]  - [  -0.0016413200000000, -0.0020855800000000,  0.0018758300000000 ]  - [  -0.0017780500000000, -0.0011509200000000,  0.0010878400000000 ]  - [  -0.0016381800000000, -0.0002366500000000,  0.0018719300000000 ]  - [  -0.0017779800000000, -0.0017197800000000,  0.0012946600000000 ]  - [  -0.0011991400000000, -0.0012928400000000,  0.0012943100000000 ]  - [  -0.0015108600000000, -0.0012805500000000,  0.0014281100000000 ]  - [  -0.0011985800000000, -0.0009821300000000,  0.0010882200000000 ]  - [  -0.0015109200000000, -0.0014768900000000,  0.0014280900000000 ]  - [  -0.0031790000000000,  0.0026199500000000, -0.0029913800000000 ]  - [   0.0003289700000000,  0.0000493800000000, -0.0001016900000000 ]  - [  -0.0002546700000000, -0.0000910000000000,  0.0000240800000000 ]  - [   0.0002046200000000, -0.0000138800000000,  0.0000090300000000 ]  - [  -0.0005369400000000, -0.0002519900000000, -0.0004522600000000 ]  - [   0.0001704500000000,  0.0000293800000000,  0.0000755000000000 ]  - [  -0.0001225900000000, -0.0000051200000000, -0.0000467800000000 ]  - 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