# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5513099a-d44b-4720-9307-0d3ae6c56b73/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 BaLa2ZnO5 / I4/mcm (140) / materials id 6793](https://mdr.nims.go.jp/datasets/e07d8729-5296-445a-ad4d-3a6585bb2dc3)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "I4/mcm"  number: 140  Hall_symbol: "-I 4 2c"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:  - [    -3.421799020000000,     3.421799020000000,     5.775909590000000 ] # a  - [     3.421799020000000,    -3.421799020000000,     5.775909590000000 ] # b  - [     3.421799020000000,     3.421799020000000,    -5.775909590000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.279258470000000,  0.779258470000000,  0.792318360000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.013059890000000,  0.513059890000000,  0.792318360000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.720741530000000,  0.220741530000000,  0.207681640000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.220741530000000,  0.013059890000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.513059890000000,  0.720741530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.779258470000000,  0.986940110000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.486940110000000,  0.279258470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.986940110000000,  0.486940110000000,  0.207681640000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Zn # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Ba # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: La # 15    coordinates: [  0.325993280000000,  0.825993280000000,  0.151986560000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.825993280000000,  0.674006720000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.174006720000000,  0.325993280000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.674006720000000,  0.174006720000000,  0.848013440000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.146121965982678,     0.086566451951683 ] # a*  - [     0.146121965982678,     0.000000000000000,     0.086566451951683 ] # b*  - [     0.146121965982678,     0.146121965982678,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     6.843598040000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.843598040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.551819180000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.146159180000000,  0.646159180000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.646159180000000,  0.146159180000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.353840820000000,  0.853840820000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.146159180000000,  0.353840820000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.853840820000000,  0.646159180000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.353840820000000,  0.146159180000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.646159180000000,  0.853840820000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.853840820000000,  0.353840820000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.646159180000000,  0.146159180000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.146159180000000,  0.646159180000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 13    coordinates: [  0.853840820000000,  0.353840820000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 14    coordinates: [  0.646159180000000,  0.853840820000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 15    coordinates: [  0.353840820000000,  0.146159180000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 16    coordinates: [  0.853840820000000,  0.646159180000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 17    coordinates: [  0.146159180000000,  0.353840820000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 18    coordinates: [  0.353840820000000,  0.853840820000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Zn # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 22  - symbol: Zn # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 21  - symbol: Zn # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 22  - symbol: Ba # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: Ba # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 25  - symbol: Ba # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 26  - symbol: La # 29    coordinates: [  0.825993280000000,  0.325993280000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 30    coordinates: [  0.674006720000000,  0.825993280000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 30  - symbol: La # 31    coordinates: [  0.325993280000000,  0.174006720000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 32    coordinates: [  0.174006720000000,  0.674006720000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 32  - symbol: La # 33    coordinates: [  0.325993280000000,  0.825993280000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 29  - symbol: La # 34    coordinates: [  0.174006720000000,  0.325993280000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 30  - symbol: La # 35    coordinates: [  0.825993280000000,  0.674006720000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 31  - symbol: La # 36    coordinates: [  0.674006720000000,  0.174006720000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 32supercell:  lattice:  - [    13.687196080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.687196080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.551819180000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.073079590000000,  0.323079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.573079590000000,  0.323079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.073079590000000,  0.823079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.573079590000000,  0.823079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.323079590000000,  0.073079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.823079590000000,  0.073079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.323079590000000,  0.573079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.823079590000000,  0.573079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.176920410000000,  0.426920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.676920410000000,  0.426920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.176920410000000,  0.926920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.676920410000000,  0.926920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.073079590000000,  0.176920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.573079590000000,  0.176920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.073079590000000,  0.676920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.573079590000000,  0.676920410000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.426920410000000,  0.323079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.926920410000000,  0.323079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.426920410000000,  0.823079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.926920410000000,  0.823079590000000,  0.866900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.176920410000000,  0.073079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.676920410000000,  0.073079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.176920410000000,  0.573079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.676920410000000,  0.573079590000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.323079590000000,  0.426920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.823079590000000,  0.426920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.323079590000000,  0.926920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.823079590000000,  0.926920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.426920410000000,  0.176920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.926920410000000,  0.176920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.426920410000000,  0.676920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.926920410000000,  0.676920410000000,  0.633099290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.323079590000000,  0.073079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 42    coordinates: [  0.823079590000000,  0.073079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 43    coordinates: [  0.323079590000000,  0.573079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 44    coordinates: [  0.823079590000000,  0.573079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 45    coordinates: [  0.073079590000000,  0.323079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 46    coordinates: [  0.573079590000000,  0.323079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 47    coordinates: [  0.073079590000000,  0.823079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 48    coordinates: [  0.573079590000000,  0.823079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 49    coordinates: [  0.426920410000000,  0.176920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 50    coordinates: [  0.926920410000000,  0.176920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 51    coordinates: [  0.426920410000000,  0.676920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 52    coordinates: [  0.926920410000000,  0.676920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 53    coordinates: [  0.323079590000000,  0.426920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 54    coordinates: [  0.823079590000000,  0.426920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 55    coordinates: [  0.323079590000000,  0.926920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 56    coordinates: [  0.823079590000000,  0.926920410000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 57    coordinates: [  0.176920410000000,  0.073079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 58    coordinates: [  0.676920410000000,  0.073079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 59    coordinates: [  0.176920410000000,  0.573079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 60    coordinates: [  0.676920410000000,  0.573079590000000,  0.366900710000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 61    coordinates: [  0.426920410000000,  0.323079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 62    coordinates: [  0.926920410000000,  0.323079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 63    coordinates: [  0.426920410000000,  0.823079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 64    coordinates: [  0.926920410000000,  0.823079590000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 65    coordinates: [  0.073079590000000,  0.176920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 66    coordinates: [  0.573079590000000,  0.176920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 67    coordinates: [  0.073079590000000,  0.676920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 68    coordinates: [  0.573079590000000,  0.676920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 69    coordinates: [  0.176920410000000,  0.426920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 70    coordinates: [  0.676920410000000,  0.426920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 71    coordinates: [  0.176920410000000,  0.926920410000000,  0.133099290000000 ]    mass: 15.999400    reduced_to: 29  - 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