# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/77ad1452-4734-40d3-a4e0-33e404166743/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 NbBr3O / P-42_1m (113) / materials id 606393](https://mdr.nims.go.jp/datasets/5a01f833-bc5a-4e27-a00a-c169c8f57a5e)

## 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: "P-42_1m"  number: 113  Hall_symbol: "P -4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    11.783726939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.783726939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.901601990000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.876415870000000,  0.623584130000000,  0.211341930000000 ]    mass: 92.906380  - symbol: Nb # 2    coordinates: [  0.123584130000000,  0.376415870000000,  0.211341930000000 ]    mass: 92.906380  - symbol: Nb # 3    coordinates: [  0.376415870000000,  0.876415870000000,  0.788658070000000 ]    mass: 92.906380  - symbol: Nb # 4    coordinates: [  0.623584130000000,  0.123584130000000,  0.788658070000000 ]    mass: 92.906380  - symbol: Br # 5    coordinates: [  0.396267550000000,  0.103732450000000,  0.738570090000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.896267550000000,  0.396267550000000,  0.261429910000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.603732450000000,  0.896267550000000,  0.738570090000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.601338060000000,  0.328972440000000,  0.745839110000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.103732450000000,  0.603732450000000,  0.261429910000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.328972440000000,  0.398661940000000,  0.254160890000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.398661940000000,  0.671027560000000,  0.745839110000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.171027560000000,  0.898661940000000,  0.745839110000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.101338060000000,  0.171027560000000,  0.254160890000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.671027560000000,  0.601338060000000,  0.254160890000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.898661940000000,  0.828972440000000,  0.254160890000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.828972440000000,  0.101338060000000,  0.745839110000000 ]    mass: 79.904000  - symbol: O  # 17    coordinates: [  0.114420160000000,  0.385579840000000,  0.744195800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.614420160000000,  0.114420160000000,  0.255804200000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.885579840000000,  0.614420160000000,  0.744195800000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.385579840000000,  0.885579840000000,  0.255804200000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.084862794690658,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.084862794690658,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.256304974870079 ] # c*unit_cell:  lattice:  - [    11.783726939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.783726939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.901601990000000 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.876415870000000,  0.623584130000000,  0.211341930000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.123584130000000,  0.376415870000000,  0.211341930000000 ]    mass: 92.906380    reduced_to: 2  - symbol: Nb # 3    coordinates: [  0.376415870000000,  0.876415870000000,  0.788658070000000 ]    mass: 92.906380    reduced_to: 3  - symbol: Nb # 4    coordinates: [  0.623584130000000,  0.123584130000000,  0.788658070000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.396267550000000,  0.103732450000000,  0.738570090000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.896267550000000,  0.396267550000000,  0.261429910000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.603732450000000,  0.896267550000000,  0.738570090000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.601338060000000,  0.328972440000000,  0.745839110000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.103732450000000,  0.603732450000000,  0.261429910000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.328972440000000,  0.398661940000000,  0.254160890000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.398661940000000,  0.671027560000000,  0.745839110000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.171027560000000,  0.898661940000000,  0.745839110000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.101338060000000,  0.171027560000000,  0.254160890000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.671027560000000,  0.601338060000000,  0.254160890000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.898661940000000,  0.828972440000000,  0.254160890000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.828972440000000,  0.101338060000000,  0.745839110000000 ]    mass: 79.904000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.114420160000000,  0.385579840000000,  0.744195800000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.614420160000000,  0.114420160000000,  0.255804200000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.885579840000000,  0.614420160000000,  0.744195800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.385579840000000,  0.885579840000000,  0.255804200000000 ]    mass: 15.999400    reduced_to: 20supercell:  lattice:  - [    11.783726939999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.783726939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.704805970000001 ] # c  points:  - symbol: Nb # 1    coordinates: [  0.876415870000000,  0.623584130000000,  0.070447310000000 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 2    coordinates: [  0.876415870000000,  0.623584130000000,  0.403780643333333 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 3    coordinates: [  0.876415870000000,  0.623584130000000,  0.737113976666667 ]    mass: 92.906380    reduced_to: 1  - symbol: Nb # 4    coordinates: [  0.123584130000000,  0.376415870000000,  0.070447310000000 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.123584130000000,  0.376415870000000,  0.403780643333333 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 6    coordinates: [  0.123584130000000,  0.376415870000000,  0.737113976666667 ]    mass: 92.906380    reduced_to: 4  - symbol: Nb # 7    coordinates: [  0.376415870000000,  0.876415870000000,  0.262886023333333 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.376415870000000,  0.876415870000000,  0.596219356666667 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 9    coordinates: [  0.376415870000000,  0.876415870000000,  0.929552690000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 10    coordinates: [  0.623584130000000,  0.123584130000000,  0.262886023333333 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.623584130000000,  0.123584130000000,  0.596219356666667 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 12    coordinates: [  0.623584130000000,  0.123584130000000,  0.929552690000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Br # 13    coordinates: [  0.396267550000000,  0.103732450000000,  0.246190030000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.396267550000000,  0.103732450000000,  0.579523363333333 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.396267550000000,  0.103732450000000,  0.912856696666667 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.896267550000000,  0.396267550000000,  0.087143303333333 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.896267550000000,  0.396267550000000,  0.420476636666667 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 18    coordinates: [  0.896267550000000,  0.396267550000000,  0.753809970000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 19    coordinates: [  0.603732450000000,  0.896267550000000,  0.246190030000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.603732450000000,  0.896267550000000,  0.579523363333333 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 21    coordinates: [  0.603732450000000,  0.896267550000000,  0.912856696666667 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 22    coordinates: [  0.601338060000000,  0.328972440000000,  0.248613036666667 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.601338060000000,  0.328972440000000,  0.581946370000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 24    coordinates: [  0.601338060000000,  0.328972440000000,  0.915279703333333 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 25    coordinates: [  0.103732450000000,  0.603732450000000,  0.087143303333333 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.103732450000000,  0.603732450000000,  0.420476636666667 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.103732450000000,  0.603732450000000,  0.753809970000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.328972440000000,  0.398661940000000,  0.084720296666667 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.328972440000000,  0.398661940000000,  0.418053630000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 30    coordinates: [  0.328972440000000,  0.398661940000000,  0.751386963333333 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 31    coordinates: [  0.398661940000000,  0.671027560000000,  0.248613036666667 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.398661940000000,  0.671027560000000,  0.581946370000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 33    coordinates: [  0.398661940000000,  0.671027560000000,  0.915279703333333 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 34    coordinates: [  0.171027560000000,  0.898661940000000,  0.248613036666667 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.171027560000000,  0.898661940000000,  0.581946370000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 36    coordinates: [  0.171027560000000,  0.898661940000000,  0.915279703333333 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 37    coordinates: [  0.101338060000000,  0.171027560000000,  0.084720296666667 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.101338060000000,  0.171027560000000,  0.418053630000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.101338060000000,  0.171027560000000,  0.751386963333333 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.671027560000000,  0.601338060000000,  0.084720296666667 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 41    coordinates: [  0.671027560000000,  0.601338060000000,  0.418053630000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 42    coordinates: [  0.671027560000000,  0.601338060000000,  0.751386963333333 ]    mass: 79.904000    reduced_to: 40  - symbol: Br # 43    coordinates: [  0.898661940000000,  0.828972440000000,  0.084720296666667 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.898661940000000,  0.828972440000000,  0.418053630000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.898661940000000,  0.828972440000000,  0.751386963333333 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.828972440000000,  0.101338060000000,  0.248613036666667 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 47    coordinates: [  0.828972440000000,  0.101338060000000,  0.581946370000000 ]    mass: 79.904000    reduced_to: 46  - symbol: Br # 48    coordinates: [  0.828972440000000,  0.101338060000000,  0.915279703333333 ]    mass: 79.904000    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.114420160000000,  0.385579840000000,  0.248065266666667 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.114420160000000,  0.385579840000000,  0.581398600000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.114420160000000,  0.385579840000000,  0.914731933333333 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.614420160000000,  0.114420160000000,  0.085268066666667 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.614420160000000,  0.114420160000000,  0.418601400000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.614420160000000,  0.114420160000000,  0.751934733333333 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.885579840000000,  0.614420160000000,  0.248065266666667 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.885579840000000,  0.614420160000000,  0.581398600000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.885579840000000,  0.614420160000000,  0.914731933333333 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.385579840000000,  0.885579840000000,  0.085268066666667 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.385579840000000,  0.885579840000000,  0.418601400000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.385579840000000,  0.885579840000000,  0.751934733333333 ]    mass: 15.999400    reduced_to: 58born_effective_charge:- # 1 (Nb)  - [  4.178794350000000, -0.410293420000000, -0.406662460000000 ]  - [ -0.410293420000000,  4.178794350000000,  0.406662460000000 ]  - [ -0.224009750000000,  0.224009750000000,  8.531181830000000 ]- # 2 (Nb)  - [  4.178794350000000, -0.410293420000000,  0.406662460000000 ]  - [ -0.410293420000000,  4.178794350000000, -0.406662460000000 ]  - [  0.224009750000000, -0.224009750000000,  8.531181830000000 ]- # 3 (Nb)  - [  4.178794350000000,  0.410293420000000,  0.406662460000000 ]  - [  0.410293420000000,  4.178794350000000,  0.406662460000000 ]  - [  0.224009750000000,  0.224009750000000,  8.531181830000000 ]- # 4 (Nb)  - [  4.178794350000000,  0.410293420000000, -0.406662460000000 ]  - [  0.410293420000000,  4.178794350000000, -0.406662460000000 ]  - [ -0.224009750000000, -0.224009750000000,  8.531181830000000 ]- # 5 (Br)  - [ -1.358225040000000, -0.418611610000000, -0.041673520000000 ]  - [ -0.418611610000000, -1.358225040000000,  0.041673520000000 ]  - [ -0.011054090000000,  0.011054090000000, -0.391404800000000 ]- # 6 (Br)  - [ -1.358225040000000,  0.418611610000000,  0.041673520000000 ]  - [  0.418611610000000, -1.358225040000000,  0.041673520000000 ]  - [  0.011054090000000,  0.011054090000000, -0.391404800000000 ]- # 7 (Br)  - [ -1.358225040000000, -0.418611610000000,  0.041673520000000 ]  - [ -0.418611610000000, -1.358225040000000, -0.041673520000000 ]  - [  0.011054090000000, -0.011054090000000, -0.391404800000000 ]- # 8 (Br)  - [ -0.191186260000000,  0.020222330000000,  0.002525020000000 ]  - [  0.212006820000000, -1.862798590000000,  0.158168280000000 ]  - [ -0.012770660000000,  0.075315270000000, -0.257728150000000 ]- # 9 (Br)  - [ -1.358225040000000,  0.418611610000000, -0.041673520000000 ]  - [  0.418611610000000, -1.358225040000000, -0.041673520000000 ]  - [ -0.011054090000000, -0.011054090000000, -0.391404800000000 ]- # 10 (Br)  - [ -1.862798590000000, -0.212006820000000, -0.158168280000000 ]  - [ -0.020222330000000, -0.191186260000000,  0.002525020000000 ]  - [ -0.075315270000000, -0.012770660000000, -0.257728150000000 ]- # 11 (Br)  - [ -0.191186260000000,  0.020222330000000, -0.002525020000000 ]  - [  0.212006820000000, -1.862798590000000, -0.158168280000000 ]  - [  0.012770660000000, -0.075315270000000, -0.257728150000000 ]- # 12 (Br)  - [ -1.862798590000000,  0.212006820000000, -0.158168280000000 ]  - [  0.020222330000000, -0.191186260000000, -0.002525020000000 ]  - [ -0.075315270000000,  0.012770660000000, -0.257728150000000 ]- # 13 (Br)  - [ -0.191186260000000, -0.020222330000000, -0.002525020000000 ]  - [ -0.212006820000000, -1.862798590000000,  0.158168280000000 ]  - [  0.012770660000000,  0.075315270000000, -0.257728150000000 ]- # 14 (Br)  - [ -1.862798590000000, -0.212006820000000,  0.158168280000000 ]  - [ -0.020222330000000, -0.191186260000000, -0.002525020000000 ]  - [  0.075315270000000,  0.012770660000000, -0.257728150000000 ]- # 15 (Br)  - [ -0.191186260000000, -0.020222330000000,  0.002525020000000 ]  - [ -0.212006820000000, -1.862798590000000, -0.158168280000000 ]  - [ -0.012770660000000, -0.075315270000000, -0.257728150000000 ]- # 16 (Br)  - [ -1.862798590000000,  0.212006820000000,  0.158168280000000 ]  - [  0.020222330000000, -0.191186260000000,  0.002525020000000 ]  - [  0.075315270000000, -0.012770660000000, -0.257728150000000 ]- # 17 (O)  - [ -0.766584460000000,  0.235923250000000, -0.321052500000000 ]  - [  0.235923250000000, -0.766584460000000,  0.321052500000000 ]  - [ -0.171414830000000,  0.171414830000000, -7.624320730000001 ]- # 18 (O)  - [ -0.766584460000000, -0.235923250000000,  0.321052500000000 ]  - [ -0.235923250000000, -0.766584460000000,  0.321052500000000 ]  - [  0.171414830000000,  0.171414830000000, -7.624320730000002 ]- # 19 (O)  - [ -0.766584460000000,  0.235923250000000,  0.321052500000000 ]  - [  0.235923250000000, -0.766584460000000, -0.321052500000000 ]  - [  0.171414830000000, -0.171414830000000, -7.624320730000002 ]- # 20 (O)  - [ -0.766584460000000, -0.235923250000000, -0.321052500000000 ]  - [ -0.235923250000000, -0.766584460000000, -0.321052500000000 ]  - [ -0.171414830000000, -0.171414830000000, -7.624320730000002 ]dielectric_constant:  - [  4.772656260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.772656260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.231099910000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1519831300000000, -0.0091569700000000, -0.0031992400000000 ]  - [  -0.0079854800000000, -0.0004189800000000, -0.0117377300000000 ]  - [  -0.0080213200000000, -0.0004163300000000, -0.0164548200000000 ]  - [  -0.0054122600000000, -0.0266073300000000, -0.0112425400000000 ]  - [  -0.0012388800000000, -0.0010027000000000, -0.0077521800000000 ]  - [  -0.0012451500000000, -0.0009851100000000, -0.0166759300000000 ]  - [   0.0052619400000000, -0.0009664600000000,  0.0124745800000000 ]  - [   0.0018295400000000,  0.0008061000000000,  0.0127077500000000 ]  - [   0.0052528700000000, -0.0006395200000000,  0.0131013200000000 ]  - [  -0.0009916300000000,  0.0009672900000000,  0.0122725400000000 ]  - [  -0.0006198800000000, -0.0008115600000000,  0.0125050100000000 ]  - [  -0.0009280600000000,  0.0006434600000000,  0.0127258100000000 ]  - [   0.0010392600000000, -0.0015939700000000, -0.0014240300000000 ]  - [   0.0015748300000000, -0.0018402700000000, -0.0014187500000000 ]  - [   0.0010965400000000, -0.0017252000000000, -0.0015084200000000 ]  - [   0.0100334800000000, -0.0039377700000000,  0.0015362500000000 ]  - [   0.0027427200000000,  0.0013147700000000,  0.0012799700000000 ]  - [   0.0026246500000000,  0.0015271600000000,  0.0016600400000000 ]  - [  -0.0028883600000000,  0.0015734400000000, -0.0017535300000000 ]  - [  -0.0022145000000000,  0.0017262500000000, -0.0014052800000000 ]  - [  -0.0027101700000000,  0.0017791300000000, -0.0010056800000000 ]  - [   0.0008912200000000, -0.0034310300000000, -0.0013914500000000 ]  - [   0.0009366500000000, -0.0020370800000000, -0.0008776500000000 ]  - [   0.0009906800000000, -0.0033694700000000, -0.0003092900000000 ]  - [   0.0262923500000000,  0.0078050400000000,  0.0038936400000000 ]  - [  -0.0002680300000000, -0.0018098400000000,  0.0010089500000000 ]  - [  -0.0009502800000000, -0.0013693700000000,  0.0022786500000000 ]  - [  -0.0035960100000000,  0.0008706900000000,  0.0009926000000000 ]  - [  -0.0026242500000000, -0.0010371600000000,  0.0008442600000000 ]  - [  -0.0025575800000000, -0.0009656500000000,  0.0010304100000000 ]  - [  -0.0009329000000000,  0.0031187400000000, -0.0008563600000000 ]  - [  -0.0009854200000000,  0.0020733800000000, -0.0008998100000000 ]  - [  -0.0010094000000000,  0.0030273100000000, -0.0007870200000000 ]  - [  -0.0002058600000000, -0.0005564900000000, -0.0010132400000000 ]  - [   0.0016665600000000, -0.0008904300000000, -0.0009523900000000 ]  - [  -0.0001070400000000, -0.0005497500000000, -0.0011216100000000 ]  - [   0.0033879600000000,  0.0062313900000000,  0.0000026600000000 ]  - [   0.0011847200000000,  0.0029385700000000,  0.0007004400000000 ]  - [   0.0011792900000000,  0.0028686900000000,  0.0011723500000000 ]  - [   0.0968519300000000,  0.0087712600000000, -0.0027534000000000 ]  - [   0.0050743800000000,  0.0013595600000000,  0.0006080300000000 ]  - [   0.0056207100000000,  0.0015073100000000,  0.0015462600000000 ]  - [   0.0067205200000000,  0.0105305500000000,  0.0011582700000000 ]  - [  -0.0008326200000000, -0.0016970100000000,  0.0009213700000000 ]  - [  -0.0009445100000000, -0.0019858100000000,  0.0010226300000000 ]  - [  -0.0012316700000000,  0.0010121500000000, -0.0008420900000000 ]  - [  -0.0018952100000000,  0.0009828800000000, -0.0008913200000000 ]  - [  -0.0013242900000000,  0.0010195200000000, -0.0010540500000000 ]  - [   0.0006031800000000,  0.0028971900000000,  0.0033382500000000 ]  - [   0.0008831300000000,  0.0000785300000000,  0.0101747200000000 ]  - [   0.0005920500000000,  0.0026222100000000,  0.0148016000000000 ]  - [   0.0002927900000000,  0.0003042500000000, -0.0098681300000000 ]  - [   0.0004889000000000,  0.0002693600000000, -0.0088349800000000 ]  - [   0.0004276800000000,  0.0004335300000000, -0.0112263200000000 ]  - [   0.0065071000000000, -0.0000910700000000,  0.0209975100000000 ]  - [   0.0019257900000000,  0.0000715600000000,  0.0100056800000000 ]  - [   0.0146976500000000,  0.0000562600000000, -0.0068656000000000 ]  - [  -0.0013531200000000, -0.0004677900000000, -0.0103155400000000 ]  - [  -0.0007935000000000, -0.0003702000000000, -0.0099731700000000 ]  - [  -0.0008205800000000, -0.0004571800000000, -0.0103499900000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1582855000000000,  0.0085415100000000, -0.0231817100000000 ]  - [   0.0094337200000000, -0.0010245700000000, -0.0134827100000000 ]  - [   0.0093955400000000, -0.0010212200000000, -0.0083339600000000 ]  - [   0.0039375800000000,  0.0278701600000000, -0.0138969000000000 ]  - [  -0.0001945600000000,  0.0024194500000000, -0.0173271100000000 ]  - [  -0.0002005800000000,  0.0024359300000000, -0.0085296500000000 ]  - [  -0.0037971800000000,  0.0024122500000000,  0.0126976600000000 ]  - [  -0.0003927800000000,  0.0006130900000000,  0.0124605400000000 ]  - [  -0.0037954500000000,  0.0020859400000000,  0.0120512500000000 ]  - [  -0.0004178000000000, -0.0024115200000000,  0.0128918600000000 ]  - [  -0.0008025000000000, -0.0006181100000000,  0.0126569600000000 ]  - [  -0.0004828000000000, -0.0020822800000000,  0.0124348100000000 ]  - [   0.0026378000000000, -0.0020837600000000, -0.0014277400000000 ]  - [   0.0021087900000000, -0.0018416900000000, -0.0014312600000000 ]  - [   0.0025783200000000, -0.0019602400000000, -0.0013421600000000 ]  - [  -0.0065175000000000,  0.0078240300000000,  0.0013138900000000 ]  - [   0.0009532200000000,  0.0023547400000000,  0.0015724600000000 ]  - [   0.0010767600000000,  0.0021416000000000,  0.0011892300000000 ]  - [  -0.0008027800000000,  0.0021040700000000, -0.0010989200000000 ]  - [  -0.0014706100000000,  0.0019598200000000, -0.0014437600000000 ]  - [  -0.0009832400000000,  0.0018935600000000, -0.0018433900000000 ]  - [   0.0010834700000000, -0.0008464600000000, -0.0004231000000000 ]  - [   0.0010437900000000, -0.0022622900000000, -0.0009308000000000 ]  - [   0.0009863200000000, -0.0009058700000000, -0.0014963600000000 ]  - [  -0.0282074100000000, -0.0115578400000000, -0.0009227800000000 ]  - [  -0.0033890100000000, -0.0018778300000000,  0.0018407400000000 ]  - [  -0.0026912800000000, -0.0023327900000000,  0.0005515800000000 ]  - [  -0.0006806400000000, -0.0028671800000000,  0.0008177400000000 ]  - [  -0.0016772300000000, -0.0009432400000000,  0.0009618000000000 ]  - [  -0.0017393300000000, -0.0010171400000000,  0.0007801300000000 ]  - [  -0.0010387000000000,  0.0011553800000000, -0.0009664100000000 ]  - [  -0.0009963800000000,  0.0022288300000000, -0.0009085600000000 ]  - [  -0.0009628500000000,  0.0012561300000000, -0.0010113400000000 ]  - [   0.0044765700000000, -0.0014260900000000, -0.0008030400000000 ]  - [   0.0026272300000000, -0.0010906600000000, -0.0008562700000000 ]  - [   0.0043912400000000, -0.0014332200000000, -0.0006837700000000 ]  - [  -0.0013946100000000, -0.0019000800000000,  0.0017975400000000 ]  - [   0.0007973700000000,  0.0013646500000000,  0.0011039200000000 ]  - [   0.0008015600000000,  0.0014283800000000,  0.0006385800000000 ]  - [  -0.0978644700000000, -0.0073977600000000,  0.0048802800000000 ]  - [  -0.0008068600000000,  0.0006197800000000,  0.0012163400000000 ]  - [  -0.0013817600000000,  0.0004677700000000,  0.0001878000000000 ]  - [  -0.0090271000000000, -0.0152235300000000,  0.0006543900000000 ]  - [  -0.0011479200000000, -0.0025883800000000,  0.0008888200000000 ]  - [  -0.0010335400000000, -0.0022935800000000,  0.0007749700000000 ]  - [  -0.0030724700000000,  0.0009740000000000, -0.0009632900000000 ]  - [  -0.0024047400000000,  0.0009965900000000, -0.0009175900000000 ]  - [  -0.0029723100000000,  0.0009637600000000, -0.0007577300000000 ]  - [   0.0003154400000000, -0.0037723100000000,  0.0167008100000000 ]  - [   0.0000435100000000, -0.0010036400000000,  0.0099487700000000 ]  - [   0.0003336400000000, -0.0035154200000000,  0.0053787500000000 ]  - [   0.0006268400000000,  0.0006208400000000, -0.0102576800000000 ]  - [   0.0004349100000000,  0.0006549700000000, -0.0113113800000000 ]  - [   0.0004937600000000,  0.0004896400000000, -0.0089063200000000 ]  - [  -0.0077492600000000,  0.0010914300000000, -0.0017720800000000 ]  - [  -0.0028726100000000,  0.0008648600000000,  0.0100618500000000 ]  - [  -0.0160811000000000,  0.0009480700000000,  0.0285427600000000 ]  - [   0.0004253200000000, -0.0004585500000000, -0.0098234800000000 ]  - [  -0.0001327000000000, -0.0005557300000000, -0.0101632800000000 ]  - [  -0.0001061400000000, -0.0004682500000000, -0.0097817000000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0100330400000000, -0.0100330400000000, -0.3444850500000000 ]  - [  -0.0034123400000000,  0.0034123400000000,  0.0967809600000000 ]  - [   0.0015895700000000, -0.0015895700000000,  0.0961197000000000 ]  - [  -0.0020376300000000,  0.0020376300000000, -0.0170928600000000 ]  - [   0.0033859000000000, -0.0033859000000000, -0.0102317700000000 ]  - [  -0.0055077900000000,  0.0055077900000000, -0.0102271300000000 ]  - [   0.0008283100000000,  0.0010254700000000,  0.0119419000000000 ]  - [   0.0005930600000000,  0.0007917600000000,  0.0136464700000000 ]  - [   0.0001899200000000,  0.0005583200000000,  0.0121994700000000 ]  - [  -0.0010254700000000, -0.0008283100000000,  0.0119419000000000 ]  - [  -0.0007917600000000, -0.0005930600000000,  0.0136464700000000 ]  - [  -0.0005583200000000, -0.0001899200000000,  0.0121994700000000 ]  - [   0.0019304600000000, -0.0019304600000000, -0.0013903400000000 ]  - [   0.0019427100000000, -0.0019427100000000, -0.0014103600000000 ]  - [   0.0018359400000000, -0.0018359400000000, -0.0014732100000000 ]  - [   0.0027391000000000, -0.0044692500000000,  0.0049208300000000 ]  - [  -0.0004973100000000,  0.0062519400000000, -0.0013810000000000 ]  - [   0.0046284200000000, -0.0026616300000000, -0.0012220500000000 ]  - [  -0.0016906500000000,  0.0016906500000000, -0.0014664100000000 ]  - [  -0.0017456600000000,  0.0017456600000000, -0.0011907100000000 ]  - [  -0.0018182700000000,  0.0018182700000000, -0.0015322700000000 ]  - [   0.0009673000000000, -0.0017983800000000, -0.0009887400000000 ]  - [   0.0010283600000000, -0.0021434000000000, -0.0006761200000000 ]  - [   0.0011481300000000, -0.0025904600000000, -0.0010211800000000 ]  - [   0.0044692500000000, -0.0027391000000000,  0.0049208300000000 ]  - [  -0.0062519400000000,  0.0004973100000000, -0.0013810000000000 ]  - [   0.0026616300000000, -0.0046284200000000, -0.0012220500000000 ]  - [  -0.0018461000000000, -0.0011314900000000,  0.0008585600000000 ]  - [  -0.0029352900000000, -0.0008658000000000,  0.0007075800000000 ]  - [  -0.0009736600000000, -0.0012171700000000,  0.0011037300000000 ]  - 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[  -0.0020390000000000,  0.0010555200000000, -0.0008812600000000 ]  - [  -0.0021540000000000,  0.0009720800000000, -0.0008608700000000 ]  - [  -0.0022893400000000,  0.0009264700000000, -0.0009700500000000 ]  - [  -0.0000268700000000,  0.0000268700000000,  0.0134862800000000 ]  - [   0.0004019500000000, -0.0004019500000000,  0.0036438600000000 ]  - [   0.0013381900000000, -0.0013381900000000,  0.0133302500000000 ]  - [   0.0004550600000000,  0.0003654000000000, -0.0081713000000000 ]  - [   0.0005388200000000,  0.0004209600000000, -0.0108763600000000 ]  - [   0.0004260500000000,  0.0005012000000000, -0.0111116800000000 ]  - [   0.0056937100000000, -0.0056937100000000, -0.0055464700000000 ]  - [   0.0002927200000000, -0.0002927200000000, -0.0417701000000000 ]  - [  -0.0149431600000000,  0.0149431600000000,  0.1947500600000000 ]  - [  -0.0003654000000000, -0.0004550600000000, -0.0081713000000000 ]  - [  -0.0004209600000000, -0.0005388200000000, -0.0108763600000000 ]  - [  -0.0005012000000000, -0.0004260500000000, -0.0111116800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [  -0.0099754900000000,  0.0099754900000000,  0.3328383000000000 ]  - [   0.0047112700000000, -0.0047112700000000, -0.1200400300000000 ]  - [  -0.0001572500000000,  0.0001572500000000, -0.1207152100000000 ]  - [   0.0006152900000000, -0.0006152900000000, -0.0080902700000000 ]  - [  -0.0047571600000000,  0.0047571600000000, -0.0149008100000000 ]  - [   0.0040686100000000, -0.0040686100000000, -0.0148919600000000 ]  - [   0.0006079300000000,  0.0004081800000000,  0.0132010900000000 ]  - [   0.0008398600000000,  0.0006407500000000,  0.0115235400000000 ]  - [   0.0012394000000000,  0.0008479700000000,  0.0129608700000000 ]  - [  -0.0004081800000000, -0.0006079300000000,  0.0132010900000000 ]  - [  -0.0006407500000000, -0.0008398600000000,  0.0115235400000000 ]  - [  -0.0008479700000000, -0.0012394000000000,  0.0129608700000000 ]  - [   0.0017469800000000, -0.0017469800000000, -0.0014608700000000 ]  - [   0.0017445000000000, -0.0017445000000000, -0.0014397700000000 ]  - [   0.0018500700000000, -0.0018500700000000, -0.0013782100000000 ]  - [   0.0009281000000000,  0.0083692700000000, -0.0021992200000000 ]  - [   0.0041575000000000, -0.0025210100000000,  0.0041800600000000 ]  - [  -0.0009310700000000,  0.0063028100000000,  0.0040393700000000 ]  - [  -0.0019883600000000,  0.0019883600000000, -0.0013881300000000 ]  - [  -0.0019384400000000,  0.0019384400000000, -0.0016584600000000 ]  - [  -0.0018714500000000,  0.0018714500000000, -0.0013158200000000 ]  - [   0.0010104700000000, -0.0024930000000000, -0.0008234600000000 ]  - [   0.0009523100000000, -0.0021606000000000, -0.0011318900000000 ]  - [   0.0008302100000000, -0.0017264000000000, -0.0007852400000000 ]  - [  -0.0083692700000000, -0.0009281000000000, -0.0021992200000000 ]  - [   0.0025210100000000, -0.0041575000000000,  0.0041800600000000 ]  - [  -0.0063028100000000,  0.0009310700000000,  0.0040393700000000 ]  - [  -0.0024612100000000, -0.0008473900000000,  0.0009516900000000 ]  - [  -0.0013911400000000, -0.0011135400000000,  0.0010971000000000 ]  - [  -0.0033309400000000, -0.0007653700000000,  0.0007053300000000 ]  - 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