# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f307f4ae-6eb5-4189-8aec-4f696ec727aa/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 BaBrCl / Pnma (62) / materials id 28049](https://mdr.nims.go.jp/datasets/2d867b30-0edd-4021-bbf5-252d1211ebe1)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.937386380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.929474019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.020455009999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.770810510000000,  0.750000000000000,  0.098491310000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.229189490000000,  0.250000000000000,  0.901508690000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.270810510000000,  0.750000000000000,  0.401508690000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.729189490000000,  0.250000000000000,  0.598491310000000 ]    mass: 137.327000  - symbol: Br # 5    coordinates: [  0.859303100000000,  0.750000000000000,  0.412579230000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.140696900000000,  0.250000000000000,  0.587420770000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.359303100000000,  0.750000000000000,  0.087420770000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.640696900000000,  0.250000000000000,  0.912579230000000 ]    mass: 79.904000  - symbol: Cl # 9    coordinates: [  0.995041280000000,  0.750000000000000,  0.846574250000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.004958720000000,  0.250000000000000,  0.153425750000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.495041280000000,  0.750000000000000,  0.653425750000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.504958720000000,  0.250000000000000,  0.346574250000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.125986055374565,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.202861399805085,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.099795867453328 ] # c*unit_cell:  lattice:  - [     7.937386380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.929474020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.020455009999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.770810510000000,  0.750000000000000,  0.098491310000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.229189490000000,  0.250000000000000,  0.901508690000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.270810510000000,  0.750000000000000,  0.401508690000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.729189490000000,  0.250000000000000,  0.598491310000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.859303100000000,  0.750000000000000,  0.412579230000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.140696900000000,  0.250000000000000,  0.587420770000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.359303100000000,  0.750000000000000,  0.087420770000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.640696900000000,  0.250000000000000,  0.912579230000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.995041280000000,  0.750000000000000,  0.846574250000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.004958720000000,  0.250000000000000,  0.153425750000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.495041280000000,  0.750000000000000,  0.653425750000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.504958720000000,  0.250000000000000,  0.346574250000000 ]    mass: 35.453000    reduced_to: 12supercell:  lattice:  - [    15.874772760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.788422059999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.040910019999998 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.385405255000000,  0.250000000000000,  0.049245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.885405255000000,  0.250000000000000,  0.049245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.385405255000000,  0.583333333333333,  0.049245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.885405255000000,  0.583333333333333,  0.049245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.385405255000000,  0.916666666666667,  0.049245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.885405255000000,  0.916666666666667,  0.049245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.385405255000000,  0.250000000000000,  0.549245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.885405255000000,  0.250000000000000,  0.549245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 9    coordinates: [  0.385405255000000,  0.583333333333333,  0.549245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 10    coordinates: [  0.885405255000000,  0.583333333333333,  0.549245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 11    coordinates: [  0.385405255000000,  0.916666666666667,  0.549245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 12    coordinates: [  0.885405255000000,  0.916666666666667,  0.549245655000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 13    coordinates: [  0.114594745000000,  0.083333333333333,  0.450754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.614594745000000,  0.083333333333333,  0.450754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 15    coordinates: [  0.114594745000000,  0.416666666666667,  0.450754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.614594745000000,  0.416666666666667,  0.450754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 17    coordinates: [  0.114594745000000,  0.750000000000000,  0.450754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 18    coordinates: [  0.614594745000000,  0.750000000000000,  0.450754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 19    coordinates: [  0.114594745000000,  0.083333333333333,  0.950754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 20    coordinates: [  0.614594745000000,  0.083333333333333,  0.950754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 21    coordinates: [  0.114594745000000,  0.416666666666667,  0.950754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 22    coordinates: [  0.614594745000000,  0.416666666666667,  0.950754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 23    coordinates: [  0.114594745000000,  0.750000000000000,  0.950754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 24    coordinates: [  0.614594745000000,  0.750000000000000,  0.950754345000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 25    coordinates: [  0.135405255000000,  0.250000000000000,  0.200754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.635405255000000,  0.250000000000000,  0.200754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 27    coordinates: [  0.135405255000000,  0.583333333333333,  0.200754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.635405255000000,  0.583333333333333,  0.200754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.135405255000000,  0.916666666666667,  0.200754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 30    coordinates: [  0.635405255000000,  0.916666666666667,  0.200754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 31    coordinates: [  0.135405255000000,  0.250000000000000,  0.700754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 32    coordinates: [  0.635405255000000,  0.250000000000000,  0.700754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 33    coordinates: [  0.135405255000000,  0.583333333333333,  0.700754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 34    coordinates: [  0.635405255000000,  0.583333333333333,  0.700754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 35    coordinates: [  0.135405255000000,  0.916666666666667,  0.700754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 36    coordinates: [  0.635405255000000,  0.916666666666667,  0.700754345000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 37    coordinates: [  0.364594745000000,  0.083333333333333,  0.299245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 38    coordinates: [  0.864594745000000,  0.083333333333333,  0.299245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 39    coordinates: [  0.364594745000000,  0.416666666666667,  0.299245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 40    coordinates: [  0.864594745000000,  0.416666666666667,  0.299245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 41    coordinates: [  0.364594745000000,  0.750000000000000,  0.299245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 42    coordinates: [  0.864594745000000,  0.750000000000000,  0.299245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 43    coordinates: [  0.364594745000000,  0.083333333333333,  0.799245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 44    coordinates: [  0.864594745000000,  0.083333333333333,  0.799245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 45    coordinates: [  0.364594745000000,  0.416666666666667,  0.799245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 46    coordinates: [  0.864594745000000,  0.416666666666667,  0.799245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 47    coordinates: [  0.364594745000000,  0.750000000000000,  0.799245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Ba # 48    coordinates: [  0.864594745000000,  0.750000000000000,  0.799245655000000 ]    mass: 137.327000    reduced_to: 37  - symbol: Br # 49    coordinates: [  0.429651550000000,  0.250000000000000,  0.206289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.929651550000000,  0.250000000000000,  0.206289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.429651550000000,  0.583333333333333,  0.206289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.929651550000000,  0.583333333333333,  0.206289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.429651550000000,  0.916666666666667,  0.206289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.929651550000000,  0.916666666666667,  0.206289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.429651550000000,  0.250000000000000,  0.706289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 56    coordinates: [  0.929651550000000,  0.250000000000000,  0.706289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 57    coordinates: [  0.429651550000000,  0.583333333333333,  0.706289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 58    coordinates: [  0.929651550000000,  0.583333333333333,  0.706289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 59    coordinates: [  0.429651550000000,  0.916666666666667,  0.706289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 60    coordinates: [  0.929651550000000,  0.916666666666667,  0.706289615000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 61    coordinates: [  0.070348450000000,  0.083333333333333,  0.293710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.570348450000000,  0.083333333333333,  0.293710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.070348450000000,  0.416666666666667,  0.293710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.570348450000000,  0.416666666666667,  0.293710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.070348450000000,  0.750000000000000,  0.293710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.570348450000000,  0.750000000000000,  0.293710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.070348450000000,  0.083333333333333,  0.793710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 68    coordinates: [  0.570348450000000,  0.083333333333333,  0.793710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 69    coordinates: [  0.070348450000000,  0.416666666666667,  0.793710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 70    coordinates: [  0.570348450000000,  0.416666666666667,  0.793710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 71    coordinates: [  0.070348450000000,  0.750000000000000,  0.793710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 72    coordinates: [  0.570348450000000,  0.750000000000000,  0.793710385000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 73    coordinates: [  0.179651550000000,  0.250000000000000,  0.043710385000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.679651550000000,  0.250000000000000,  0.043710385000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.179651550000000,  0.583333333333333,  0.043710385000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.679651550000000,  0.583333333333333,  0.043710385000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.179651550000000,  0.916666666666667,  0.043710385000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.679651550000000,  0.916666666666667,  0.043710385000000 ]    mass: 79.904000    reduced_to: 73  - 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symbol: Cl # 119    coordinates: [  0.002479360000000,  0.750000000000000,  0.576712875000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 120    coordinates: [  0.502479360000000,  0.750000000000000,  0.576712875000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 121    coordinates: [  0.247520640000000,  0.250000000000000,  0.326712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 122    coordinates: [  0.747520640000000,  0.250000000000000,  0.326712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 123    coordinates: [  0.247520640000000,  0.583333333333333,  0.326712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 124    coordinates: [  0.747520640000000,  0.583333333333333,  0.326712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 125    coordinates: [  0.247520640000000,  0.916666666666667,  0.326712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 126    coordinates: [  0.747520640000000,  0.916666666666667,  0.326712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 127    coordinates: [  0.247520640000000,  0.250000000000000,  0.826712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 128    coordinates: [  0.747520640000000,  0.250000000000000,  0.826712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 129    coordinates: [  0.247520640000000,  0.583333333333333,  0.826712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 130    coordinates: [  0.747520640000000,  0.583333333333333,  0.826712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 131    coordinates: [  0.247520640000000,  0.916666666666667,  0.826712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 132    coordinates: [  0.747520640000000,  0.916666666666667,  0.826712875000000 ]    mass: 35.453000    reduced_to: 121  - symbol: Cl # 133    coordinates: [  0.252479360000000,  0.083333333333333,  0.173287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 134    coordinates: [  0.752479360000000,  0.083333333333333,  0.173287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 135    coordinates: [  0.252479360000000,  0.416666666666667,  0.173287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 136    coordinates: [  0.752479360000000,  0.416666666666667,  0.173287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 137    coordinates: [  0.252479360000000,  0.750000000000000,  0.173287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 138    coordinates: [  0.752479360000000,  0.750000000000000,  0.173287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 139    coordinates: [  0.252479360000000,  0.083333333333333,  0.673287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 140    coordinates: [  0.752479360000000,  0.083333333333333,  0.673287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 141    coordinates: [  0.252479360000000,  0.416666666666667,  0.673287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 142    coordinates: [  0.752479360000000,  0.416666666666667,  0.673287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 143    coordinates: [  0.252479360000000,  0.750000000000000,  0.673287125000000 ]    mass: 35.453000    reduced_to: 133  - symbol: Cl # 144    coordinates: [  0.752479360000000,  0.750000000000000,  0.673287125000000 ]    mass: 35.453000    reduced_to: 133born_effective_charge:- # 1 (Ba)  - [  2.607726180000000,  0.000000000000000,  0.054670640000000 ]  - [  0.000000000000000,  2.624402050000000,  0.000000000000000 ]  - [  0.061476920000000,  0.000000000000000,  2.586213940000000 ]- # 2 (Ba)  - [  2.607726180000000,  0.000000000000000,  0.054670640000000 ]  - [  0.000000000000000,  2.624402050000000,  0.000000000000000 ]  - [  0.061476920000000,  0.000000000000000,  2.586213940000000 ]- # 3 (Ba)  - [  2.607726180000000,  0.000000000000000, -0.054670640000000 ]  - [  0.000000000000000,  2.624402050000000,  0.000000000000000 ]  - [ -0.061476920000000,  0.000000000000000,  2.586213940000000 ]- # 4 (Ba)  - [  2.607726180000000,  0.000000000000000, -0.054670640000000 ]  - [  0.000000000000000,  2.624402050000000,  0.000000000000000 ]  - [ -0.061476920000000,  0.000000000000000,  2.586213940000000 ]- # 5 (Br)  - [ -1.254859990000000,  0.000000000000000,  0.079859630000000 ]  - [  0.000000000000000, -1.125576690000000,  0.000000000000000 ]  - [  0.062675570000000,  0.000000000000000, -1.380658430000000 ]- # 6 (Br)  - [ -1.254859990000000,  0.000000000000000,  0.079859630000000 ]  - [  0.000000000000000, -1.125576690000000,  0.000000000000000 ]  - [  0.062675570000000,  0.000000000000000, -1.380658430000000 ]- # 7 (Br)  - [ -1.254859990000000,  0.000000000000000, -0.079859630000000 ]  - [  0.000000000000000, -1.125576690000000,  0.000000000000000 ]  - [ -0.062675570000000,  0.000000000000000, -1.380658430000000 ]- # 8 (Br)  - [ -1.254859990000000,  0.000000000000000, -0.079859630000000 ]  - [  0.000000000000000, -1.125576690000000,  0.000000000000000 ]  - [ -0.062675570000000,  0.000000000000000, -1.380658430000000 ]- # 9 (Cl)  - [ -1.352866190000000,  0.000000000000000,  0.088745800000000 ]  - [  0.000000000000000, -1.498825360000000,  0.000000000000000 ]  - [  0.039406960000000,  0.000000000000000, -1.205555520000000 ]- # 10 (Cl)  - [ -1.352866190000000,  0.000000000000000,  0.088745800000000 ]  - [  0.000000000000000, -1.498825360000000,  0.000000000000000 ]  - [  0.039406960000000,  0.000000000000000, -1.205555520000000 ]- # 11 (Cl)  - [ -1.352866190000000,  0.000000000000000, -0.088745800000000 ]  - [  0.000000000000000, -1.498825360000000,  0.000000000000000 ]  - [ -0.039406960000000,  0.000000000000000, -1.205555520000000 ]- # 12 (Cl)  - [ -1.352866190000000,  0.000000000000000, -0.088745800000000 ]  - [  0.000000000000000, -1.498825360000000,  0.000000000000000 ]  - [ -0.039406960000000,  0.000000000000000, -1.205555520000000 ]dielectric_constant:  - [  3.407408190000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.400279140000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.395053410000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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[  -0.0016375500000000, -0.0002729000000000, -0.0004702500000000 ]  - [  -0.0006812900000000,  0.0000000000000000,  0.0000004200000000 ]  - [  -0.0013129800000000,  0.0000000000000000, -0.0002580500000000 ]  - [  -0.0009457300000000, -0.0000563700000000, -0.0002612200000000 ]  - [  -0.0012096100000000,  0.0000396000000000, -0.0000608700000000 ]  - [  -0.0009457300000000,  0.0000563700000000, -0.0002612200000000 ]  - [  -0.0012096100000000, -0.0000396000000000, -0.0000608700000000 ]  - [  -0.0009260800000000,  0.0000000000000000, -0.0001757300000000 ]  - [  -0.0011609300000000,  0.0000000000000000, -0.0001066400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0401255400000000,  0.0000000000000000,  0.0045391300000000 ]  - [  -0.0025249600000000,  0.0000000000000000,  0.0001271200000000 ]  - [   0.0031596600000000, -0.0004680500000000,  0.0012280700000000 ]  - [  -0.0007945700000000,  0.0001664400000000,  0.0000883900000000 ]  - 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