# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d31e2e8-039d-43f3-a26d-89e90e32671e/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 Ba3La2Br12 / P4/mbm (127) / materials id 771951](https://mdr.nims.go.jp/datasets/4824cbeb-8f52-418f-b06d-93d60d9293f6)

## 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:  - [    11.967942200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.967942200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.474571370000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.181242380000000,  0.681242380000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 3    coordinates: [  0.318757620000000,  0.181242380000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000  - symbol: Ba # 5    coordinates: [  0.681242380000000,  0.818757620000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 6    coordinates: [  0.818757620000000,  0.318757620000000,  0.500000000000000 ]    mass: 137.327000  - symbol: La # 7    coordinates: [  0.134559160000000,  0.365440840000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.365440840000000,  0.865440840000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.634559160000000,  0.134559160000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.865440840000000,  0.634559160000000,  0.000000000000000 ]    mass: 138.905470  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.266246540000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.733753460000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.065370230000000,  0.204706200000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.065370230000000,  0.204706200000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.180400870000000,  0.680400870000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.204706200000000,  0.934629770000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.204706200000000,  0.934629770000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.295293800000000,  0.434629770000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.295293800000000,  0.434629770000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.319599130000000,  0.180400870000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.434629770000000,  0.704706200000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.434629770000000,  0.704706200000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.733753460000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.266246540000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.565370230000000,  0.295293800000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.565370230000000,  0.295293800000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.680400870000000,  0.819599130000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.704706200000000,  0.565370230000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.704706200000000,  0.565370230000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.795293800000000,  0.065370230000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.795293800000000,  0.065370230000000,  0.726202450000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.819599130000000,  0.319599130000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.934629770000000,  0.795293800000000,  0.273797550000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.934629770000000,  0.795293800000000,  0.726202450000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.083556553272792,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.083556553272792,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.133786935798567 ] # c*unit_cell:  lattice:  - [    11.967942200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.967942200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.474571370000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.181242380000000,  0.681242380000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.318757620000000,  0.181242380000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 4  - symbol: Ba # 5    coordinates: [  0.681242380000000,  0.818757620000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.818757620000000,  0.318757620000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 6  - symbol: La # 7    coordinates: [  0.134559160000000,  0.365440840000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.365440840000000,  0.865440840000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.634559160000000,  0.134559160000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.865440840000000,  0.634559160000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.266246540000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.733753460000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.065370230000000,  0.204706200000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.065370230000000,  0.204706200000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.180400870000000,  0.680400870000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.204706200000000,  0.934629770000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.204706200000000,  0.934629770000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.295293800000000,  0.434629770000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.295293800000000,  0.434629770000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.319599130000000,  0.180400870000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.434629770000000,  0.704706200000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.434629770000000,  0.704706200000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.733753460000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.266246540000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.565370230000000,  0.295293800000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.565370230000000,  0.295293800000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.680400870000000,  0.819599130000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.704706200000000,  0.565370230000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.704706200000000,  0.565370230000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.795293800000000,  0.065370230000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.795293800000000,  0.065370230000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.819599130000000,  0.319599130000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.934629770000000,  0.795293800000000,  0.273797550000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.934629770000000,  0.795293800000000,  0.726202450000000 ]    mass: 79.904000    reduced_to: 34supercell:  lattice:  - [    11.967942200000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.967942200000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.949142739999999 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.181242380000000,  0.681242380000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 4    coordinates: [  0.181242380000000,  0.681242380000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 3  - symbol: Ba # 5    coordinates: [  0.318757620000000,  0.181242380000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 6    coordinates: [  0.318757620000000,  0.181242380000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 5  - symbol: Ba # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.681242380000000,  0.818757620000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.681242380000000,  0.818757620000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 11    coordinates: [  0.818757620000000,  0.318757620000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: Ba # 12    coordinates: [  0.818757620000000,  0.318757620000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 11  - symbol: La # 13    coordinates: [  0.134559160000000,  0.365440840000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.134559160000000,  0.365440840000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.365440840000000,  0.865440840000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.365440840000000,  0.865440840000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 17    coordinates: [  0.634559160000000,  0.134559160000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.634559160000000,  0.134559160000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.865440840000000,  0.634559160000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.865440840000000,  0.634559160000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: Br # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.133123270000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.633123270000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.366876730000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.866876730000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 25    coordinates: [  0.065370230000000,  0.204706200000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.065370230000000,  0.204706200000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.065370230000000,  0.204706200000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.065370230000000,  0.204706200000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 29    coordinates: [  0.180400870000000,  0.680400870000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.180400870000000,  0.680400870000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.204706200000000,  0.934629770000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.204706200000000,  0.934629770000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 33    coordinates: [  0.204706200000000,  0.934629770000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.204706200000000,  0.934629770000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.295293800000000,  0.434629770000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.295293800000000,  0.434629770000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 37    coordinates: [  0.295293800000000,  0.434629770000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.295293800000000,  0.434629770000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.319599130000000,  0.180400870000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.319599130000000,  0.180400870000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 41    coordinates: [  0.434629770000000,  0.704706200000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.434629770000000,  0.704706200000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.434629770000000,  0.704706200000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.434629770000000,  0.704706200000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.500000000000000,  0.000000000000000,  0.366876730000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.866876730000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.133123270000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.633123270000000 ]    mass: 79.904000    reduced_to: 47  - symbol: Br # 49    coordinates: [  0.565370230000000,  0.295293800000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.565370230000000,  0.295293800000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.565370230000000,  0.295293800000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 52    coordinates: [  0.565370230000000,  0.295293800000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 51  - symbol: Br # 53    coordinates: [  0.680400870000000,  0.819599130000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.680400870000000,  0.819599130000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.704706200000000,  0.565370230000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.704706200000000,  0.565370230000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.704706200000000,  0.565370230000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.704706200000000,  0.565370230000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.795293800000000,  0.065370230000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 59  - symbol: Br # 60    coordinates: [  0.795293800000000,  0.065370230000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 59  - symbol: Br # 61    coordinates: [  0.795293800000000,  0.065370230000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.795293800000000,  0.065370230000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.819599130000000,  0.319599130000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 63  - symbol: Br # 64    coordinates: [  0.819599130000000,  0.319599130000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 63  - symbol: Br # 65    coordinates: [  0.934629770000000,  0.795293800000000,  0.136898775000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.934629770000000,  0.795293800000000,  0.636898775000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.934629770000000,  0.795293800000000,  0.363101225000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.934629770000000,  0.795293800000000,  0.863101225000000 ]    mass: 79.904000    reduced_to: 67displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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