# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7cd9922b-f029-482d-aa3e-e9f0927376b0/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 Na2BH4ClO4 / P4/nmm (129) / materials id 690684](https://mdr.nims.go.jp/datasets/6a43daea-d0bb-47dc-ad92-56f360c295b2)

## 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: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.219555830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.219555830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.780204450000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000  - symbol: H  # 7    coordinates: [  0.271751530000000,  0.000000000000000,  0.938564580000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.728248470000000,  0.000000000000000,  0.938564580000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.500000000000000,  0.771751530000000,  0.938564580000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.228248470000000,  0.938564580000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.228248470000000,  0.500000000000000,  0.061435420000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.771751530000000,  0.500000000000000,  0.061435420000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.728248470000000,  0.061435420000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.271751530000000,  0.061435420000000 ]    mass: 1.007940  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.242717550000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.757282450000000 ]    mass: 35.453000  - symbol: O  # 17    coordinates: [  0.163901890000000,  0.000000000000000,  0.812006400000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.836098110000000,  0.000000000000000,  0.812006400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.663901890000000,  0.812006400000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.336098110000000,  0.812006400000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.336098110000000,  0.500000000000000,  0.187993600000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.663901890000000,  0.500000000000000,  0.187993600000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.836098110000000,  0.187993600000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.163901890000000,  0.187993600000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.138512676340090,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.138512676340090,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.209196073193062 ] # c*unit_cell:  lattice:  - [     7.219555830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.219555830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.780204450000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.271751530000000,  0.000000000000000,  0.938564580000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.728248470000000,  0.000000000000000,  0.938564580000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.500000000000000,  0.771751530000000,  0.938564580000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.228248470000000,  0.938564580000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.228248470000000,  0.500000000000000,  0.061435420000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.771751530000000,  0.500000000000000,  0.061435420000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.728248470000000,  0.061435420000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.271751530000000,  0.061435420000000 ]    mass: 1.007940    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.242717550000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.757282450000000 ]    mass: 35.453000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.163901890000000,  0.000000000000000,  0.812006400000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.836098110000000,  0.000000000000000,  0.812006400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.663901890000000,  0.812006400000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.336098110000000,  0.812006400000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.336098110000000,  0.500000000000000,  0.187993600000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.663901890000000,  0.500000000000000,  0.187993600000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.836098110000000,  0.187993600000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.163901890000000,  0.187993600000000 ]    mass: 15.999400    reduced_to: 24supercell:  lattice:  - [     7.219555830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.219555830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.560408900000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: B  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 11  - symbol: H  # 13    coordinates: [  0.271751530000000,  0.000000000000000,  0.469282290000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.271751530000000,  0.000000000000000,  0.969282290000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 15    coordinates: [  0.728248470000000,  0.000000000000000,  0.469282290000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.728248470000000,  0.000000000000000,  0.969282290000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.771751530000000,  0.469282290000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.771751530000000,  0.969282290000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.228248470000000,  0.469282290000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.228248470000000,  0.969282290000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.228248470000000,  0.500000000000000,  0.030717710000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.228248470000000,  0.500000000000000,  0.530717710000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.771751530000000,  0.500000000000000,  0.030717710000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.771751530000000,  0.500000000000000,  0.530717710000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.000000000000000,  0.728248470000000,  0.030717710000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.728248470000000,  0.530717710000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.000000000000000,  0.271751530000000,  0.030717710000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.271751530000000,  0.530717710000000 ]    mass: 1.007940    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.121358775000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.621358775000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.378641225000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.878641225000000 ]    mass: 35.453000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.163901890000000,  0.000000000000000,  0.406003200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.163901890000000,  0.000000000000000,  0.906003200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.836098110000000,  0.000000000000000,  0.406003200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.836098110000000,  0.000000000000000,  0.906003200000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.663901890000000,  0.406003200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.663901890000000,  0.906003200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.336098110000000,  0.406003200000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.336098110000000,  0.906003200000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.336098110000000,  0.500000000000000,  0.093996800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.336098110000000,  0.500000000000000,  0.593996800000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.663901890000000,  0.500000000000000,  0.093996800000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.663901890000000,  0.500000000000000,  0.593996800000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.836098110000000,  0.093996800000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.836098110000000,  0.593996800000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.163901890000000,  0.093996800000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.163901890000000,  0.593996800000000 ]    mass: 15.999400    reduced_to: 47born_effective_charge:- # 1 (Na)  - [  1.066631990000000,  0.050113790000000, -0.056063930000000 ]  - [  0.050113790000000,  1.066631980000000, -0.056063930000000 ]  - [ -0.065529840000000, -0.065529840000000,  1.158507290000000 ]- # 2 (Na)  - [  1.066631980000000, -0.050113790000000,  0.056063930000000 ]  - [ -0.050113790000000,  1.066631990000000, -0.056063930000000 ]  - [  0.065529840000000, -0.065529840000000,  1.158507290000000 ]- # 3 (Na)  - [  1.066631980000000, -0.050113790000000, -0.056063930000000 ]  - [ -0.050113790000000,  1.066631990000000,  0.056063930000000 ]  - [ -0.065529840000000,  0.065529840000000,  1.158507290000000 ]- # 4 (Na)  - [  1.066631990000000,  0.050113790000000,  0.056063930000000 ]  - [  0.050113790000000,  1.066631980000000,  0.056063930000000 ]  - [  0.065529840000000,  0.065529840000000,  1.158507290000000 ]- # 5 (B)  - [  2.314923500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.314923500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.630701530000000 ]- # 6 (B)  - [  2.314923500000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.314923500000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.630701530000000 ]- # 7 (H)  - [  0.686610570000000,  0.000000000000000,  0.259342180000000 ]  - [  0.000000000000000,  0.346326160000000,  0.000000000000000 ]  - [  0.238073960000000,  0.000000000000000,  0.387733930000000 ]- # 8 (H)  - [  0.686610570000000,  0.000000000000000, -0.259342180000000 ]  - [  0.000000000000000,  0.346326160000000,  0.000000000000000 ]  - [ -0.238073960000000,  0.000000000000000,  0.387733930000000 ]- # 9 (H)  - [  0.346326160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.686610570000000,  0.259342180000000 ]  - [  0.000000000000000,  0.238073960000000,  0.387733930000000 ]- # 10 (H)  - [  0.346326160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.686610570000000, -0.259342180000000 ]  - [  0.000000000000000, -0.238073960000000,  0.387733930000000 ]- # 11 (H)  - [  0.686610570000000,  0.000000000000000,  0.259342180000000 ]  - [  0.000000000000000,  0.346326160000000,  0.000000000000000 ]  - [  0.238073960000000,  0.000000000000000,  0.387733930000000 ]- # 12 (H)  - [  0.686610570000000,  0.000000000000000, -0.259342180000000 ]  - [  0.000000000000000,  0.346326160000000,  0.000000000000000 ]  - [ -0.238073960000000,  0.000000000000000,  0.387733930000000 ]- # 13 (H)  - [  0.346326160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.686610570000000,  0.259342180000000 ]  - [  0.000000000000000,  0.238073960000000,  0.387733930000000 ]- # 14 (H)  - [  0.346326160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.686610570000000, -0.259342180000000 ]  - [  0.000000000000000, -0.238073960000000,  0.387733930000000 ]- # 15 (Cl)  - [ -1.085675420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.085675420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.093717950000000 ]- # 16 (Cl)  - [ -1.085675420000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.085675420000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.093717950000000 ]- # 17 (O)  - [ -1.658236660000000,  0.000000000000000,  0.320636820000000 ]  - [  0.000000000000000, -1.055956100000000,  0.000000000000000 ]  - [  0.267934650000000,  0.000000000000000, -1.101233470000000 ]- # 18 (O)  - [ -1.658236660000000,  0.000000000000000, -0.320636820000000 ]  - [  0.000000000000000, -1.055956100000000,  0.000000000000000 ]  - [ -0.267934650000000,  0.000000000000000, -1.101233470000000 ]- # 19 (O)  - [ -1.055956100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.658236660000000,  0.320636820000000 ]  - [  0.000000000000000,  0.267934650000000, -1.101233470000000 ]- # 20 (O)  - [ -1.055956100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.658236660000000, -0.320636820000000 ]  - [  0.000000000000000, -0.267934650000000, -1.101233470000000 ]- # 21 (O)  - [ -1.658236660000000,  0.000000000000000,  0.320636820000000 ]  - [  0.000000000000000, -1.055956100000000,  0.000000000000000 ]  - [  0.267934650000000,  0.000000000000000, -1.101233470000000 ]- # 22 (O)  - [ -1.658236660000000,  0.000000000000000, -0.320636820000000 ]  - [  0.000000000000000, -1.055956100000000,  0.000000000000000 ]  - [ -0.267934650000000,  0.000000000000000, -1.101233470000000 ]- # 23 (O)  - [ -1.055956100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.658236660000000,  0.320636820000000 ]  - [  0.000000000000000,  0.267934650000000, -1.101233470000000 ]- # 24 (O)  - [ -1.055956100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.658236660000000, -0.320636820000000 ]  - [  0.000000000000000, -0.267934650000000, -1.101233470000000 ]dielectric_constant:  - [  2.482523580000000,  0.000000000000000,  0.000000000000000 ]  - 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