# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c9498259-814d-4b4c-9f3c-ee8a5bc3f14c/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 K3Sb2Au3 / R-3m (166) / materials id 9273](https://mdr.nims.go.jp/datasets/a8e47283-d332-473f-a1a4-eda08f0e6b77)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.081525406666670,     1.779119519999998,     7.179326916666659 ] # a  - [    -3.081525403333330,     1.779119519999998,     7.179326916666659 ] # b  - [    -0.000000003333330,    -3.558239040000002,     7.179326916666659 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.919522650000000,  0.919522640000001,  0.919522650000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.080477350000000,  0.080477350000000,  0.080477350000000 ]    mass: 39.098300  - symbol: Sb # 4    coordinates: [  0.240939170000000,  0.240939170000001,  0.240939170000000 ]    mass: 121.760000  - symbol: Sb # 5    coordinates: [  0.759060840000000,  0.759060830000000,  0.759060840000000 ]    mass: 121.760000  - symbol: Au # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569  - symbol: Au # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 196.966569  - symbol: Au # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 196.966569  reciprocal_lattice: # without 2pi  - [     0.162257302564734,     0.093679297271854,     0.046429607845202 ] # a*  - [    -0.162257302564734,     0.093679297575857,     0.046429607845202 ] # b*  - [    -0.000000000000000,    -0.187358594847711,     0.046429607845202 ] # c*unit_cell:  lattice:  - [     6.163050810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.081525400000000,     5.337358560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.537980749999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.252855980000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.080477350000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.586189310000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.413810690000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.919522650000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.747144020000000 ]    mass: 39.098300    reduced_to: 3  - symbol: Sb # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.240939170000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.092394170000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.574272500000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.425727500000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Sb # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.907605830000000 ]    mass: 121.760000    reduced_to: 10  - symbol: Sb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.759060830000000 ]    mass: 121.760000    reduced_to: 11  - symbol: Au # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 16  - symbol: Au # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 18  - symbol: Au # 19    coordinates: [  0.166666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 16  - symbol: Au # 20    coordinates: [  0.166666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 21    coordinates: [  0.666666670000000,  0.833333330000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 18  - symbol: Au # 22    coordinates: [  0.833333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 16  - symbol: Au # 23    coordinates: [  0.833333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 17  - symbol: Au # 24    coordinates: [  0.333333330000000,  0.166666670000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 18supercell:  lattice:  - [    12.326101619999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.163050800000000,    10.674717120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.537980749999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.252855980000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.252855980000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.252855980000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.252855980000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.080477350000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.080477350000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.080477350000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.080477350000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.586189310000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.586189310000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.586189310000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.586189310000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.413810690000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.413810690000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.413810690000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.413810690000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.919522650000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.919522650000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.919522650000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.919522650000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.747144020000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.747144020000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.747144020000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.747144020000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Sb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.240939170000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.240939170000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.240939170000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.240939170000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 41    coordinates: [  0.333333335000000,  0.166666665000000,  0.092394170000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.833333335000000,  0.166666665000000,  0.092394170000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 43    coordinates: [  0.333333335000000,  0.666666665000000,  0.092394170000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 44    coordinates: [  0.833333335000000,  0.666666665000000,  0.092394170000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 45    coordinates: [  0.333333335000000,  0.166666665000000,  0.574272500000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 46    coordinates: [  0.833333335000000,  0.166666665000000,  0.574272500000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 47    coordinates: [  0.333333335000000,  0.666666665000000,  0.574272500000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 48    coordinates: [  0.833333335000000,  0.666666665000000,  0.574272500000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 49    coordinates: [  0.166666665000000,  0.333333335000000,  0.425727500000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 50    coordinates: [  0.666666665000000,  0.333333335000000,  0.425727500000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 51    coordinates: [  0.166666665000000,  0.833333335000000,  0.425727500000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 52    coordinates: [  0.666666665000000,  0.833333335000000,  0.425727500000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 53    coordinates: [  0.166666665000000,  0.333333335000000,  0.907605830000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 54    coordinates: [  0.666666665000000,  0.333333335000000,  0.907605830000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 55    coordinates: [  0.166666665000000,  0.833333335000000,  0.907605830000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 56    coordinates: [  0.666666665000000,  0.833333335000000,  0.907605830000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.759060830000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.759060830000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.759060830000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.759060830000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Au # 61    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 62    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 63    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 64    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 69    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 70    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 72    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 73    coordinates: [  0.083333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 74    coordinates: [  0.583333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 75    coordinates: [  0.083333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 76    coordinates: [  0.583333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 77    coordinates: [  0.083333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 78    coordinates: [  0.583333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 79    coordinates: [  0.083333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 80    coordinates: [  0.583333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 81    coordinates: [  0.333333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 82    coordinates: [  0.833333335000000,  0.416666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 83    coordinates: [  0.333333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 84    coordinates: [  0.833333335000000,  0.916666665000000,  0.333333330000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 85    coordinates: [  0.416666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 86    coordinates: [  0.916666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 87    coordinates: [  0.416666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 88    coordinates: [  0.916666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 61  - symbol: Au # 89    coordinates: [  0.416666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 90    coordinates: [  0.916666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 91    coordinates: [  0.416666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 92    coordinates: [  0.916666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 65  - symbol: Au # 93    coordinates: [  0.166666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 94    coordinates: [  0.666666665000000,  0.083333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 95    coordinates: [  0.166666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 69  - symbol: Au # 96    coordinates: [  0.666666665000000,  0.583333335000000,  0.666666670000000 ]    mass: 196.966569    reduced_to: 69born_effective_charge:- # 1 (K)  - [  1.391759800000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.391759800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.730660640000000 ]- # 2 (K)  - [  1.204188980000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.204188980000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.105468930000000 ]- # 3 (K)  - [  1.204188980000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.204188980000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.105468930000000 ]- # 4 (Sb)  - [ -2.175010560000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.175010560000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.797893590000000 ]- # 5 (Sb)  - [ -2.175010560000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.175010560000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.797893590000000 ]- # 6 (Au)  - [ -0.652832620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.019421530000000,  2.903848600000000 ]  - [  0.000000000000000,  0.319279410000000,  0.551396230000000 ]- # 7 (Au)  - [  0.601357992500002, -0.724107285715845,  2.514806653387629 ]  - [ -0.724107289768110, -0.234769082500000, -1.451924302355853 ]  - [  0.276504080290348, -0.159639704740972,  0.551396229999998 ]- # 8 (Au)  - [  0.601357992499999,  0.724107288065680, -2.514806653387629 ]  - [  0.724107287418274, -0.234769082499999, -1.451924297644147 ]  - [ -0.276504080290348, -0.159639705259028,  0.551396230000000 ]dielectric_constant:  - [ 16.965106760000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 16.965106760000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  9.515239460000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0096785800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002510300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000179900000000, -0.0001554900000000,  0.0001385600000000 ]  - [  -0.0000179900000000,  0.0001554900000000, -0.0001385600000000 ]  - [   0.0014224600000000, -0.0011171000000000,  0.0011059800000000 ]  - [   0.0014122000000000,  0.0011060200000000, -0.0011669000000000 ]  - [  -0.0005078700000000, -0.0000034900000000, -0.0000384000000000 ]  - [   0.0001740100000000,  0.0000004500000000, -0.0000363600000000 ]  - [  -0.0005078700000000,  0.0000034900000000,  0.0000384000000000 ]  - [   0.0001740100000000, -0.0000004500000000,  0.0000363600000000 ]  - [   0.0014122000000000, -0.0011060200000000,  0.0011669000000000 ]  - [   0.0014224600000000,  0.0011171000000000, -0.0011059800000000 ]  - [   0.0001222900000000,  0.0000000400000000, -0.0000001600000000 ]  - [  -0.0001276000000000, -0.0000000100000000, -0.0000000100000000 ]  - [   0.0000104200000000,  0.0000646000000000, -0.0000888900000000 ]  - [   0.0000103600000000, -0.0000645900000000,  0.0000888500000000 ]  - [   0.0000392500000000,  0.0000002200000000, -0.0000340700000000 ]  - [  -0.0000453300000000,  0.0000001700000000, -0.0000341200000000 ]  - [   0.0000014900000000,  0.0000272000000000, -0.0001003200000000 ]  - [   0.0000014100000000, -0.0000267900000000,  0.0000321700000000 ]  - [  -0.0000084200000000, -0.0001165500000000,  0.0001432800000000 ]  - [  -0.0000082600000000,  0.0001159500000000, -0.0000701800000000 ]  - [  -0.0002096900000000, -0.0000002800000000,  0.0000365100000000 ]  - [   0.0002001900000000, -0.0000003400000000,  0.0000361000000000 ]  - [   0.0000103600000000,  0.0000645900000000, -0.0000888500000000 ]  - [   0.0000104200000000, -0.0000646000000000,  0.0000888900000000 ]  - [   0.0001222900000000, -0.0000000400000000,  0.0000001600000000 ]  - [  -0.0001276000000000,  0.0000000100000000,  0.0000000100000000 ]  - [  -0.0002096900000000,  0.0000002800000000, -0.0000365100000000 ]  - [   0.0002001900000000,  0.0000003400000000, -0.0000361000000000 ]  - [  -0.0000082600000000, -0.0001159500000000,  0.0000701800000000 ]  - [  -0.0000084200000000,  0.0001165500000000, -0.0001432800000000 ]  - [   0.0000392500000000, -0.0000002200000000,  0.0000340700000000 ]  - [  -0.0000453300000000, -0.0000001700000000,  0.0000341200000000 ]  - [   0.0000014100000000,  0.0000267900000000, -0.0000321700000000 ]  - [   0.0000014900000000, -0.0000272000000000,  0.0001003200000000 ]  - [   0.0003251800000000,  0.0000019300000000, -0.0000695800000000 ]  - [  -0.0000562300000000,  0.0000002200000000, -0.0000700100000000 ]  - [   0.0010354100000000, -0.0004099600000000,  0.0002232000000000 ]  - [   0.0010719400000000,  0.0004313400000000, -0.0003387000000000 ]  - [   0.0010719400000000, -0.0004313400000000,  0.0003387000000000 ]  - [   0.0010354100000000,  0.0004099600000000, -0.0002232000000000 ]  - [   0.0003251800000000, -0.0000019300000000,  0.0000695800000000 ]  - [  -0.0000562300000000, -0.0000002200000000,  0.0000700100000000 ]  - [  -0.0000047600000000,  0.0000026200000000, -0.0000330100000000 ]  - [  -0.0000048000000000, -0.0000027400000000, -0.0001061200000000 ]  - [  -0.0000001400000000, -0.0000000400000000, -0.0000694600000000 ]  - [   0.0000026000000000, -0.0000000500000000, -0.0000695500000000 ]  - [   0.0002158000000000,  0.0000004700000000,  0.0000696000000000 ]  - [  -0.0003690800000000, -0.0000006800000000,  0.0000703500000000 ]  - [   0.0000801300000000,  0.0002582100000000,  0.0004417600000000 ]  - [   0.0000783700000000, -0.0002594900000000, -0.0003020700000000 ]  - [   0.0002158000000000, -0.0000004700000000, -0.0000696000000000 ]  - [  -0.0003690800000000,  0.0000006800000000, -0.0000703500000000 ]  - [   0.0000783700000000,  0.0002594900000000,  0.0003020700000000 ]  - [   0.0000801300000000, -0.0002582100000000, -0.0004417600000000 ]  - [  -0.0000001400000000,  0.0000000400000000,  0.0000694600000000 ]  - [   0.0000026000000000,  0.0000000500000000,  0.0000695500000000 ]  - [  -0.0000048000000000,  0.0000027400000000,  0.0001061200000000 ]  - [  -0.0000047600000000, -0.0000026200000000,  0.0000330100000000 ]  - [  -0.0001577400000000, -0.0001800500000000, -0.0003073900000000 ]  - [  -0.0001615300000000,  0.0001805600000000,  0.0003065400000000 ]  - [   0.0001934900000000, -0.0000001100000000,  0.0000005300000000 ]  - [  -0.0000353600000000,  0.0000001000000000, -0.0000002100000000 ]  - [  -0.0001504600000000,  0.0001987200000000, -0.0003897400000000 ]  - [   0.0001763300000000, -0.0002205800000000,  0.0002505100000000 ]  - [   0.0000427600000000, -0.0000923300000000, -0.0000564300000000 ]  - [  -0.0000611100000000,  0.0000145600000000, -0.0000344900000000 ]  - [  -0.0001501900000000, -0.0001982800000000,  0.0003840500000000 ]  - [   0.0001778500000000,  0.0002166600000000, -0.0002506800000000 ]  - [  -0.0000612300000000, -0.0000152400000000,  0.0000336900000000 ]  - [   0.0000410600000000,  0.0000919600000000,  0.0000563100000000 ]  - [   0.0001934900000000,  0.0000001100000000, -0.0000005300000000 ]  - [  -0.0000353600000000, -0.0000001000000000,  0.0000002100000000 ]  - [  -0.0001615300000000, -0.0001805600000000, -0.0003065400000000 ]  - [  -0.0001577400000000,  0.0001800500000000,  0.0003073900000000 ]  - [  -0.0001501900000000,  0.0001982800000000, -0.0003840500000000 ]  - [   0.0001778500000000, -0.0002166600000000,  0.0002506800000000 ]  - [   0.0000410600000000, -0.0000919600000000, -0.0000563100000000 ]  - [  -0.0000612300000000,  0.0000152400000000, -0.0000336900000000 ]  - [  -0.0001504600000000, -0.0001987200000000,  0.0003897400000000 ]  - [   0.0001763300000000,  0.0002205800000000, -0.0002505100000000 ]  - [  -0.0000611100000000, -0.0000145600000000,  0.0000344900000000 ]  - [   0.0000427600000000,  0.0000923300000000,  0.0000564300000000 ]  - [   0.0000013800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000014100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000038000000000, -0.0000000200000000, -0.0000000200000000 ]  - [   0.0000038000000000,  0.0000000200000000,  0.0000000200000000 ]  - [  -0.0000057200000000,  0.0000055100000000, -0.0000180100000000 ]  - [   0.0000114000000000, -0.0000057300000000,  0.0000177600000000 ]  - [   0.0000113700000000, -0.0000057600000000,  0.0000177200000000 ]  - [  -0.0000057000000000,  0.0000055000000000, -0.0000180100000000 ]  - [   0.0000113700000000,  0.0000057600000000, -0.0000177200000000 ]  - [  -0.0000057000000000, -0.0000055000000000,  0.0000180100000000 ]  - [   0.0000114000000000,  0.0000057300000000, -0.0000177600000000 ]  - [  -0.0000057200000000, -0.0000055100000000,  0.0000180100000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.0040937600000000 ]  - [   0.0000000000000000, -0.0001599900000000, -0.0004568500000000 ]  - [   0.0001385600000000,  0.0000800000000000, -0.0004568500000000 ]  - [  -0.0001385600000000,  0.0000800000000000, -0.0004568500000000 ]  - [   0.0011656500000000, -0.0006729900000000, -0.0000068600000000 ]  - [  -0.0011656500000000, -0.0006729900000000, -0.0000068600000000 ]  - [   0.0000000000000000,  0.0013459800000000, -0.0000068600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001738100000000 ]  - [   0.0000000000000000,  0.0013427800000000,  0.0000699900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001013000000000 ]  - [   0.0011628800000000, -0.0006713900000000,  0.0000699900000000 ]  - [  -0.0011628800000000, -0.0006713900000000,  0.0000699900000000 ]  - [   0.0000000000000000, -0.0001030400000000,  0.0002859500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001633500000000 ]  - [  -0.0000892300000000,  0.0000515200000000,  0.0002859500000000 ]  - [   0.0000892300000000,  0.0000515200000000,  0.0002859500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001699800000000 ]  - [   0.0000000000000000,  0.0000225800000000,  0.0000787900000000 ]  - [  -0.0000195600000000, -0.0000112900000000,  0.0000787900000000 ]  - [   0.0000195600000000, -0.0000112900000000,  0.0000787900000000 ]  - [   0.0001480700000000, -0.0000854900000000,  0.0001743500000000 ]  - [  -0.0001480700000000, -0.0000854900000000,  0.0001743500000000 ]  - [   0.0000000000000000,  0.0001709700000000,  0.0001743500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002171400000000 ]  - [  -0.0000884900000000,  0.0000510900000000,  0.0002854400000000 ]  - [   0.0000884900000000,  0.0000510900000000,  0.0002854400000000 ]  - [   0.0000000000000000, -0.0001021800000000,  0.0002854400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001636400000000 ]  - [   0.0000000000000000,  0.0001694200000000,  0.0001011400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001450500000000 ]  - [   0.0001467300000000, -0.0000847100000000,  0.0001011400000000 ]  - [  -0.0001467300000000, -0.0000847100000000,  0.0001011400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002375700000000 ]  - [   0.0000000000000000,  0.0000226900000000,  0.0001471500000000 ]  - [  -0.0000196500000000, -0.0000113400000000,  0.0001471500000000 ]  - [   0.0000196500000000, -0.0000113400000000,  0.0001471500000000 ]  - [   0.0000000000000000, -0.0005567300000000,  0.0002123800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002817600000000 ]  - [  -0.0004821500000000,  0.0002783700000000,  0.0002123800000000 ]  - [   0.0004821500000000,  0.0002783700000000,  0.0002123800000000 ]  - [  -0.0004720000000000,  0.0002725100000000,  0.0003448600000000 ]  - [   0.0004720000000000,  0.0002725100000000,  0.0003448600000000 ]  - [   0.0000000000000000, -0.0005450100000000,  0.0003448600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0004225800000000 ]  - [  -0.0000099500000000,  0.0000057500000000, -0.0004009200000000 ]  - [   0.0000099500000000,  0.0000057500000000, -0.0004009200000000 ]  - [   0.0000000000000000, -0.0000114900000000, -0.0004009200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003763000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000781300000000 ]  - [   0.0000000000000000,  0.0001178200000000, -0.0000648900000000 ]  - [  -0.0001020300000000, -0.0000589100000000, -0.0000648900000000 ]  - [   0.0001020300000000, -0.0000589100000000, -0.0000648900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000649400000000 ]  - [   0.0000000000000000,  0.0001194100000000, -0.0002071700000000 ]  - [  -0.0001034100000000, -0.0000597100000000, -0.0002071700000000 ]  - [   0.0001034100000000, -0.0000597100000000, -0.0002071700000000 ]  - [   0.0000000000000000, -0.0000111700000000, -0.0002615700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0002376200000000 ]  - [  -0.0000096800000000,  0.0000055900000000, -0.0002615700000000 ]  - [   0.0000096800000000,  0.0000055900000000, -0.0002615700000000 ]  - 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[   0.0000074000000000,  0.0001082100000000,  0.0001822800000000 ]  - [  -0.0000880200000000,  0.0000508200000000, -0.0000096900000000 ]  - [   0.0000974200000000, -0.0000477000000000,  0.0001822800000000 ]  - [   0.0000900100000000, -0.0000605200000000,  0.0001822800000000 ]  - [  -0.0000538600000000,  0.0000311000000000, -0.0000878100000000 ]  - [   0.0000880200000000,  0.0000508200000000, -0.0000096900000000 ]  - [  -0.0000974200000000, -0.0000477000000000,  0.0001822800000000 ]  - [   0.0000538600000000,  0.0000311000000000, -0.0000878100000000 ]  - [  -0.0000900100000000, -0.0000605200000000,  0.0001822800000000 ]  - [  -0.0000000700000000,  0.0000486300000000,  0.0000634800000000 ]  - [   0.0000000700000000,  0.0000486300000000,  0.0000634800000000 ]  - [   0.0000000000000000,  0.0000370400000000,  0.0000553300000000 ]  - [   0.0000000000000000,  0.0000370200000000,  0.0000552000000000 ]  - [   0.0000320800000000, -0.0000185200000000,  0.0000553300000000 ]  - [   0.0000421500000000, -0.0000242500000000,  0.0000634800000000 ]  - [   0.0000420800000000, -0.0000243800000000,  0.0000634800000000 ]  - [   0.0000320600000000, -0.0000185100000000,  0.0000552000000000 ]  - [  -0.0000421500000000, -0.0000242500000000,  0.0000634800000000 ]  - [  -0.0000320800000000, -0.0000185200000000,  0.0000553300000000 ]  - [  -0.0000420800000000, -0.0000243800000000,  0.0000634800000000 ]  - [  -0.0000320600000000, -0.0000185100000000,  0.0000552000000000 ]- atom:    5  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0014138700000000, -0.0011056700000000,  0.0011577400000000 ]  - [   0.0014239900000000,  0.0011174700000000, -0.0011708800000000 ]  - [  -0.0005063400000000,  0.0000036600000000,  0.0000012800000000 ]  - [   0.0001755300000000,  0.0000000000000000,  0.0000009500000000 ]  - [  -0.0186976600000000,  0.0000915800000000, -0.0000935200000000 ]  - [   0.0004110800000000, -0.0000014100000000, -0.0000342700000000 ]  - [   0.0000558300000000, -0.0002051200000000,  0.0000376000000000 ]  - [   0.0000541800000000,  0.0002064700000000, -0.0001056400000000 ]  - [   0.0000839500000000,  0.0000493700000000,  0.0002845400000000 ]  - [   0.0000845300000000, -0.0000510200000000, -0.0002086900000000 ]  - [  -0.0000064900000000, -0.0000001600000000,  0.0000383800000000 ]  - [  -0.0000026700000000, -0.0000005500000000,  0.0000390000000000 ]  - [  -0.0000069500000000,  0.0001159400000000, -0.0001471400000000 ]  - [  -0.0000062900000000, -0.0001165400000000,  0.0001476500000000 ]  - [   0.0002018800000000, -0.0000000600000000,  0.0000003300000000 ]  - [  -0.0002079500000000,  0.0000003000000000,  0.0000000200000000 ]  - [  -0.0000107700000000,  0.0000317000000000, -0.0001437100000000 ]  - [  -0.0000107300000000, -0.0000310000000000,  0.0000761700000000 ]  - [   0.0000435500000000,  0.0000003900000000, -0.0000337900000000 ]  - [  -0.0000505500000000,  0.0000005600000000, -0.0000341300000000 ]  - [  -0.0012496900000000,  0.0000002700000000,  0.0000246200000000 ]  - [   0.0005577600000000, -0.0000006500000000,  0.0000344400000000 ]  - 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