# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89335d9c-568b-4240-82b0-2b843afae2e4/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 Ba3La2Cl12 / P4/mbm (127) / materials id 771914](https://mdr.nims.go.jp/datasets/ed8a1b18-14b5-4ef5-9845-9fd518eaa60a)

## 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: "P4/mbm"  number: 127  Hall_symbol: "-P 4 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    11.384159730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.384159730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.074283550000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.680109760000000,  0.180109760000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.819890240000000,  0.680109760000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.180109760000000,  0.319890240000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.319890240000000,  0.819890240000000,  0.500000000000000 ]    mass: 137.327000  - symbol: La # 7    coordinates: [  0.634408250000000,  0.865591750000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.865591750000000,  0.365591750000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.134408250000000,  0.634408250000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.365591750000000,  0.134408250000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.265627810000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.734372190000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.566016120000000,  0.705389540000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.566016120000000,  0.705389540000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.680367930000000,  0.180367930000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.705389540000000,  0.433983880000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.705389540000000,  0.433983880000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.794610460000000,  0.933983880000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.794610460000000,  0.933983880000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.819632070000000,  0.680367930000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.933983880000000,  0.205389540000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.933983880000000,  0.205389540000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.734372190000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.265627810000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.066016120000000,  0.794610460000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.066016120000000,  0.794610460000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.180367930000000,  0.319632070000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.205389540000000,  0.066016120000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.205389540000000,  0.066016120000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.294610460000000,  0.566016120000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.294610460000000,  0.566016120000000,  0.726691960000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.319632070000000,  0.819632070000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.433983880000000,  0.294610460000000,  0.273308040000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.433983880000000,  0.294610460000000,  0.726691960000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.087841353575245,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.087841353575245,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.141357070710009 ] # c*unit_cell:  lattice:  - [    11.384159730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.384159730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.074283550000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.680109760000000,  0.180109760000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.819890240000000,  0.680109760000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.180109760000000,  0.319890240000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.319890240000000,  0.819890240000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: La # 7    coordinates: [  0.634408250000000,  0.865591750000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.865591750000000,  0.365591750000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.134408250000000,  0.634408250000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.365591750000000,  0.134408250000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.265627810000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.734372190000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.566016120000000,  0.705389540000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.566016120000000,  0.705389540000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.680367930000000,  0.180367930000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.705389540000000,  0.433983880000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.705389540000000,  0.433983880000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.794610460000000,  0.933983880000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.794610460000000,  0.933983880000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.819632070000000,  0.680367930000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.933983880000000,  0.205389540000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.933983880000000,  0.205389540000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.734372190000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.265627810000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.066016120000000,  0.794610460000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.066016120000000,  0.794610460000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.180367930000000,  0.319632070000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.205389540000000,  0.066016120000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.205389540000000,  0.066016120000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.294610460000000,  0.566016120000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.294610460000000,  0.566016120000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.319632070000000,  0.819632070000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.433983880000000,  0.294610460000000,  0.273308040000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.433983880000000,  0.294610460000000,  0.726691960000000 ]    mass: 35.453000    reduced_to: 34supercell:  lattice:  - [    11.384159730000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.384159730000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.148567099999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.680109760000000,  0.180109760000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.680109760000000,  0.180109760000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.819890240000000,  0.680109760000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.819890240000000,  0.680109760000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.180109760000000,  0.319890240000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.180109760000000,  0.319890240000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.319890240000000,  0.819890240000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.319890240000000,  0.819890240000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: La # 13    coordinates: [  0.634408250000000,  0.865591750000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.634408250000000,  0.865591750000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.865591750000000,  0.365591750000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.865591750000000,  0.365591750000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 17    coordinates: [  0.134408250000000,  0.634408250000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.134408250000000,  0.634408250000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.365591750000000,  0.134408250000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.365591750000000,  0.134408250000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.132813905000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.632813905000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.367186095000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.867186095000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 25    coordinates: [  0.566016120000000,  0.705389540000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.566016120000000,  0.705389540000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.566016120000000,  0.705389540000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.566016120000000,  0.705389540000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 29    coordinates: [  0.680367930000000,  0.180367930000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.680367930000000,  0.180367930000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 31    coordinates: [  0.705389540000000,  0.433983880000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.705389540000000,  0.433983880000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.705389540000000,  0.433983880000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.705389540000000,  0.433983880000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 35    coordinates: [  0.794610460000000,  0.933983880000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.794610460000000,  0.933983880000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 37    coordinates: [  0.794610460000000,  0.933983880000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.794610460000000,  0.933983880000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.819632070000000,  0.680367930000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.819632070000000,  0.680367930000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 41    coordinates: [  0.933983880000000,  0.205389540000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.933983880000000,  0.205389540000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.933983880000000,  0.205389540000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.933983880000000,  0.205389540000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.367186095000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.867186095000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.132813905000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.000000000000000,  0.500000000000000,  0.632813905000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 49    coordinates: [  0.066016120000000,  0.794610460000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.066016120000000,  0.794610460000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.066016120000000,  0.794610460000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 52    coordinates: [  0.066016120000000,  0.794610460000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 51  - symbol: Cl # 53    coordinates: [  0.180367930000000,  0.319632070000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.180367930000000,  0.319632070000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 55    coordinates: [  0.205389540000000,  0.066016120000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.205389540000000,  0.066016120000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.205389540000000,  0.066016120000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.205389540000000,  0.066016120000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 59    coordinates: [  0.294610460000000,  0.566016120000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 60    coordinates: [  0.294610460000000,  0.566016120000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 59  - symbol: Cl # 61    coordinates: [  0.294610460000000,  0.566016120000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.294610460000000,  0.566016120000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.319632070000000,  0.819632070000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 63  - symbol: Cl # 64    coordinates: [  0.319632070000000,  0.819632070000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 63  - symbol: Cl # 65    coordinates: [  0.433983880000000,  0.294610460000000,  0.136654020000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.433983880000000,  0.294610460000000,  0.636654020000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.433983880000000,  0.294610460000000,  0.363345980000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 68    coordinates: [  0.433983880000000,  0.294610460000000,  0.863345980000000 ]    mass: 35.453000    reduced_to: 67displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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