# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7533d4f6-28b1-4222-b3a6-730010b9eefa/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 Zr3GeO8 / I-42m (121) / materials id 27888](https://mdr.nims.go.jp/datasets/93a7ed87-0e83-4d1e-a152-8a7463a1cce9)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I-42m"  number: 121  Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.501185880000000,     2.501185880000000,     5.214579175000000 ] # a  - [     2.501185880000000,    -2.501185880000000,     5.214579175000000 ] # b  - [     2.501185880000000,     2.501185880000000,    -5.214579175000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000  - symbol: Zr # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Zr # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 91.224000  - symbol: Ge # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: O  # 5    coordinates: [  0.855813780000000,  0.461368060000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.144186220000000,  0.144186220000000,  0.605554280000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.538631940000000,  0.538631940000000,  0.394445720000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.461368060000000,  0.855813780000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.124064640000000,  0.695388040000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.875935360000000,  0.875935360000000,  0.571323400000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.304611960000000,  0.304611960000000,  0.428676600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.695388040000000,  0.124064640000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.199905174580627,     0.095885014537151 ] # a*  - [     0.199905174580627,     0.000000000000000,     0.095885014537151 ] # b*  - [     0.199905174580627,     0.199905174580627,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.002371760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.002371760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.429158350000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Zr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 2  - symbol: Zr # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 3  - symbol: Ge # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: Ge # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.802777140000000,  0.197222860000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.302777140000000,  0.302777140000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.697222860000000,  0.697222860000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.197222860000000,  0.802777140000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.785661700000000,  0.214338300000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.285661700000000,  0.285661700000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.714338300000000,  0.714338300000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.214338300000000,  0.785661700000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.302777140000000,  0.697222860000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 18    coordinates: [  0.802777140000000,  0.802777140000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.197222860000000,  0.197222860000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 20    coordinates: [  0.697222860000000,  0.302777140000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.285661700000000,  0.714338300000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.785661700000000,  0.785661700000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.214338300000000,  0.214338300000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.714338300000000,  0.285661700000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 16supercell:  lattice:  - [    10.004743520000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.004743520000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.429158350000000 ] # c  points:  - symbol: Zr # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 2    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 5    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 6    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 8    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 1  - symbol: Zr # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 5  - symbol: Zr # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 22    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 23    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Zr # 24    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 9  - symbol: Ge # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: Ge # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.401388570000000,  0.098611430000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.901388570000000,  0.098611430000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.401388570000000,  0.598611430000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.901388570000000,  0.598611430000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.151388570000000,  0.151388570000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.651388570000000,  0.151388570000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.151388570000000,  0.651388570000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.651388570000000,  0.651388570000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.348611430000000,  0.348611430000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.848611430000000,  0.348611430000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.348611430000000,  0.848611430000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.848611430000000,  0.848611430000000,  0.841409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.098611430000000,  0.401388570000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.598611430000000,  0.401388570000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.098611430000000,  0.901388570000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.598611430000000,  0.901388570000000,  0.658590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.392830850000000,  0.107169150000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.892830850000000,  0.107169150000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.392830850000000,  0.607169150000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.892830850000000,  0.607169150000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.142830850000000,  0.142830850000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.642830850000000,  0.142830850000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.142830850000000,  0.642830850000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.642830850000000,  0.642830850000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.357169150000000,  0.357169150000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.857169150000000,  0.357169150000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.357169150000000,  0.857169150000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.857169150000000,  0.857169150000000,  0.590273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.107169150000000,  0.392830850000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.607169150000000,  0.392830850000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.107169150000000,  0.892830850000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.607169150000000,  0.892830850000000,  0.909726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.151388570000000,  0.348611430000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.651388570000000,  0.348611430000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.151388570000000,  0.848611430000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 68    coordinates: [  0.651388570000000,  0.848611430000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 69    coordinates: [  0.401388570000000,  0.401388570000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.901388570000000,  0.401388570000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.401388570000000,  0.901388570000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 72    coordinates: [  0.901388570000000,  0.901388570000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 73    coordinates: [  0.098611430000000,  0.098611430000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.598611430000000,  0.098611430000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 75    coordinates: [  0.098611430000000,  0.598611430000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 76    coordinates: [  0.598611430000000,  0.598611430000000,  0.341409080000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 77    coordinates: [  0.348611430000000,  0.151388570000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 78    coordinates: [  0.848611430000000,  0.151388570000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 79    coordinates: [  0.348611430000000,  0.651388570000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 80    coordinates: [  0.848611430000000,  0.651388570000000,  0.158590920000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 81    coordinates: [  0.142830850000000,  0.357169150000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 82    coordinates: [  0.642830850000000,  0.357169150000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 83    coordinates: [  0.142830850000000,  0.857169150000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 84    coordinates: [  0.642830850000000,  0.857169150000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 85    coordinates: [  0.392830850000000,  0.392830850000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 86    coordinates: [  0.892830850000000,  0.392830850000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 87    coordinates: [  0.392830850000000,  0.892830850000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 88    coordinates: [  0.892830850000000,  0.892830850000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 89    coordinates: [  0.107169150000000,  0.107169150000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 90    coordinates: [  0.607169150000000,  0.107169150000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 91    coordinates: [  0.107169150000000,  0.607169150000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 92    coordinates: [  0.607169150000000,  0.607169150000000,  0.090273660000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 93    coordinates: [  0.357169150000000,  0.142830850000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 94    coordinates: [  0.857169150000000,  0.142830850000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 95    coordinates: [  0.357169150000000,  0.642830850000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 96    coordinates: [  0.857169150000000,  0.642830850000000,  0.409726340000000 ]    mass: 15.999400    reduced_to: 61born_effective_charge:- # 1 (Zr)  - [  5.041202700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.041202700000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  5.916175550000000 ]- # 2 (Zr)  - [  5.882601920000000, -0.043702860000000, -0.000000000000000 ]  - [  0.043702860000000,  5.882601920000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.517291600000000 ]- # 3 (Zr)  - [  5.882601920000000,  0.043702860000000,  0.000000000000000 ]  - [ -0.043702860000000,  5.882601920000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.517291600000000 ]- # 4 (Ge)  - [  3.968850070000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.968850070000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  3.594859100000000 ]- # 5 (O)  - [ -2.833547480000000, -0.909418630000000,  0.573272770000000 ]  - [ -0.909418630000000, -2.833547480000000, -0.573272770000000 ]  - [  0.489691550000000, -0.489691550000000, -2.474719770000000 ]- # 6 (O)  - [ -2.833547480000000,  0.909418630000000, -0.573272770000000 ]  - [  0.909418630000000, -2.833547480000000, -0.573272770000000 ]  - [ -0.489691550000000, -0.489691550000000, -2.474719770000000 ]- # 7 (O)  - [ -2.833547480000000,  0.909418630000000,  0.573272770000000 ]  - [  0.909418630000000, -2.833547480000000,  0.573272770000000 ]  - [  0.489691550000000,  0.489691550000000, -2.474719770000000 ]- # 8 (O)  - [ -2.833547480000000, -0.909418630000000, -0.573272770000000 ]  - [ -0.909418630000000, -2.833547480000000,  0.573272770000000 ]  - [ -0.489691550000000,  0.489691550000000, -2.474719770000000 ]- # 9 (O)  - [ -2.360266670000000,  0.395220170000000, -0.029220110000000 ]  - [  0.395220170000000, -2.360266670000000,  0.029220110000000 ]  - [ -0.083871450000000,  0.083871450000000, -2.161684700000000 ]- # 10 (O)  - [ -2.360266670000000, -0.395220170000000,  0.029220110000000 ]  - [ -0.395220170000000, -2.360266670000000,  0.029220110000000 ]  - [  0.083871450000000,  0.083871450000000, -2.161684700000000 ]- # 11 (O)  - [ -2.360266670000000, -0.395220170000000, -0.029220110000000 ]  - [ -0.395220170000000, -2.360266670000000, -0.029220110000000 ]  - [ -0.083871450000000, -0.083871450000000, -2.161684700000000 ]- # 12 (O)  - [ -2.360266670000000,  0.395220170000000,  0.029220110000000 ]  - [  0.395220170000000, -2.360266670000000, -0.029220110000000 ]  - [  0.083871450000000, -0.083871450000000, -2.161684700000000 ]dielectric_constant:  - [  5.374999180000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.374999180000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.966731110000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1809488600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0193916700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0121150300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0079509300000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[   0.0014771800000000,  0.0001750900000000,  0.0008496200000000 ]  - [  -0.0011760900000000,  0.0005646900000000, -0.0001252800000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.2307668900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0124714700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0124714700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0085583300000000 ]  - [   0.0285415400000000, -0.0052828800000000,  0.0179479600000000 ]  - [  -0.0285415400000000,  0.0052828800000000,  0.0179479600000000 ]  - [   0.0030466000000000, -0.0005206100000000,  0.0007628100000000 ]  - [  -0.0030466000000000,  0.0005206100000000,  0.0007628100000000 ]  - [  -0.0052828800000000,  0.0285415400000000,  0.0179479600000000 ]  - [  -0.0005206100000000,  0.0030466000000000,  0.0007628100000000 ]  - [   0.0052828800000000, -0.0285415400000000,  0.0179479600000000 ]  - [   0.0005206100000000, -0.0030466000000000,  0.0007628100000000 ]  - [  -0.0004823700000000, -0.0004823700000000,  0.0118383500000000 ]  - [  -0.0004571800000000,  0.0004571800000000,  0.0118361400000000 ]  - [   0.0004571800000000, -0.0004571800000000,  0.0118361400000000 ]  - [   0.0004823700000000,  0.0004823700000000,  0.0118383500000000 ]  - [  -0.0054241000000000, -0.0287688500000000,  0.0179917400000000 ]  - [  -0.0005047700000000, -0.0030587700000000,  0.0007348900000000 ]  - [   0.0054241000000000,  0.0287688500000000,  0.0179917400000000 ]  - [   0.0005047700000000,  0.0030587700000000,  0.0007348900000000 ]  - [  -0.0287688500000000, -0.0054241000000000,  0.0179917400000000 ]  - [   0.0287688500000000,  0.0054241000000000,  0.0179917400000000 ]  - [  -0.0030587700000000, -0.0005047700000000,  0.0007348900000000 ]  - [   0.0030587700000000,  0.0005047700000000,  0.0007348900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0139891200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0068357100000000 ]  - 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[  -0.0018816100000000,  0.0017642100000000,  0.0071718300000000 ]  - [   0.0028102600000000,  0.0028102600000000,  0.0027224800000000 ]  - [   0.0024739600000000,  0.0024739600000000,  0.0199241000000000 ]  - [  -0.0017642100000000,  0.0018816100000000,  0.0071718300000000 ]  - [   0.0018816100000000, -0.0017642100000000,  0.0071718300000000 ]  - [  -0.0028102600000000, -0.0028102600000000,  0.0027224800000000 ]  - [  -0.0006242500000000,  0.0006242500000000, -0.0083819200000000 ]  - [   0.0015607300000000,  0.0008470300000000, -0.0043391800000000 ]  - [  -0.0008470300000000, -0.0015607300000000, -0.0043391800000000 ]  - [   0.0003768400000000, -0.0003768400000000, -0.0020287800000000 ]- atom:    5  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0184673800000000,  0.0064428600000000,  0.0287404900000000 ]  - [   0.0184116900000000,  0.0064291800000000, -0.0285698000000000 ]  - [   0.0012315200000000,  0.0001165600000000,  0.0030532100000000 ]  - 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