# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cf9baaa3-798c-487e-b825-7524286d0b7d/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 BaLaBr5 / P2_1/m (11) / materials id 754494](https://mdr.nims.go.jp/datasets/5c213e6c-1ee9-4693-8aed-e7bf1283ef88)

## 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: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.906286290000000,     0.000000000000000,     0.021131290000000 ] # a  - [     0.000000000000000,     4.601640000000000,     0.000000000000000 ] # b  - [    -0.282979460000000,     0.000000000000000,    13.696088180000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.949923620000000,  0.750000000000000,  0.156462980000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.050076380000000,  0.250000000000000,  0.843537020000000 ]    mass: 137.327000  - symbol: La # 3    coordinates: [  0.570455480000000,  0.250000000000000,  0.350458660000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.429544520000000,  0.750000000000000,  0.649541340000000 ]    mass: 138.905470  - symbol: Br # 5    coordinates: [  0.939352950000000,  0.250000000000000,  0.337626560000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.828083190000000,  0.750000000000000,  0.931809420000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.685038130000000,  0.750000000000000,  0.482084930000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.638477770000000,  0.250000000000000,  0.144253880000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.647187170000000,  0.250000000000000,  0.708454780000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.352812830000000,  0.750000000000000,  0.291545220000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.361522230000000,  0.750000000000000,  0.855746120000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.314961870000000,  0.250000000000000,  0.517915070000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.171916810000000,  0.250000000000000,  0.068190580000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.060647050000000,  0.750000000000000,  0.662373440000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.126474648704617,     0.000000000000000,     0.002613135029781 ] # a*  - [     0.000000000000000,     0.217313827244200,     0.000000000000000 ] # b*  - [    -0.000195134000621,     0.000000000000000,     0.073009516874027 ] # c*unit_cell:  lattice:  - [     7.906286290000000,     0.000000000000000,     0.021131290000000 ] # a  - [     0.000000000000000,     4.601640000000000,     0.000000000000000 ] # b  - [    -0.282979460000000,     0.000000000000000,    13.696088180000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.949923620000000,  0.750000000000000,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.050076380000000,  0.250000000000000,  0.843537020000000 ]    mass: 137.327000    reduced_to: 2  - symbol: La # 3    coordinates: [  0.570455480000000,  0.250000000000000,  0.350458660000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.429544520000000,  0.750000000000000,  0.649541340000000 ]    mass: 138.905470    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.939352950000000,  0.250000000000000,  0.337626560000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.828083190000000,  0.750000000000000,  0.931809420000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.685038130000000,  0.750000000000000,  0.482084930000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.638477770000000,  0.250000000000000,  0.144253880000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.647187170000000,  0.250000000000000,  0.708454780000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.352812830000000,  0.750000000000000,  0.291545220000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.361522230000000,  0.750000000000000,  0.855746120000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.314961870000000,  0.250000000000000,  0.517915070000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.171916810000000,  0.250000000000000,  0.068190580000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.060647050000000,  0.750000000000000,  0.662373440000000 ]    mass: 79.904000    reduced_to: 14supercell:  lattice:  - [    15.812572579999999,     0.000000000000000,     0.042262580000000 ] # a  - [     0.000000000000000,    13.804919999999999,     0.000000000000000 ] # b  - [    -0.282979460000000,     0.000000000000000,    13.696088180000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.474961810000000,  0.250000000000000,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.974961810000000,  0.250000000000000,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 3    coordinates: [  0.474961810000000,  0.583333333333333,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.974961810000000,  0.583333333333333,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 5    coordinates: [  0.474961810000000,  0.916666666666667,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.974961810000000,  0.916666666666667,  0.156462980000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 7    coordinates: [  0.025038190000000,  0.083333333333333,  0.843537020000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 8    coordinates: [  0.525038190000000,  0.083333333333333,  0.843537020000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 9    coordinates: [  0.025038190000000,  0.416666666666667,  0.843537020000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 10    coordinates: [  0.525038190000000,  0.416666666666667,  0.843537020000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 11    coordinates: [  0.025038190000000,  0.750000000000000,  0.843537020000000 ]    mass: 137.327000    reduced_to: 7  - symbol: Ba # 12    coordinates: [  0.525038190000000,  0.750000000000000,  0.843537020000000 ]    mass: 137.327000    reduced_to: 7  - symbol: La # 13    coordinates: [  0.285227740000000,  0.083333333333333,  0.350458660000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.785227740000000,  0.083333333333333,  0.350458660000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.285227740000000,  0.416666666666667,  0.350458660000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 16    coordinates: [  0.785227740000000,  0.416666666666667,  0.350458660000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 17    coordinates: [  0.285227740000000,  0.750000000000000,  0.350458660000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 18    coordinates: [  0.785227740000000,  0.750000000000000,  0.350458660000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 19    coordinates: [  0.214772260000000,  0.250000000000000,  0.649541340000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.714772260000000,  0.250000000000000,  0.649541340000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.214772260000000,  0.583333333333333,  0.649541340000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 22    coordinates: [  0.714772260000000,  0.583333333333333,  0.649541340000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 23    coordinates: [  0.214772260000000,  0.916666666666667,  0.649541340000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 24    coordinates: [  0.714772260000000,  0.916666666666667,  0.649541340000000 ]    mass: 138.905470    reduced_to: 19  - symbol: Br # 25    coordinates: [  0.469676475000000,  0.083333333333333,  0.337626560000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.969676475000000,  0.083333333333333,  0.337626560000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.469676475000000,  0.416666666666667,  0.337626560000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.969676475000000,  0.416666666666667,  0.337626560000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.469676475000000,  0.750000000000000,  0.337626560000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.969676475000000,  0.750000000000000,  0.337626560000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.414041595000000,  0.250000000000000,  0.931809420000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.914041595000000,  0.250000000000000,  0.931809420000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 33    coordinates: [  0.414041595000000,  0.583333333333333,  0.931809420000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 34    coordinates: [  0.914041595000000,  0.583333333333333,  0.931809420000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 35    coordinates: [  0.414041595000000,  0.916666666666667,  0.931809420000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 36    coordinates: [  0.914041595000000,  0.916666666666667,  0.931809420000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 37    coordinates: [  0.342519065000000,  0.250000000000000,  0.482084930000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.842519065000000,  0.250000000000000,  0.482084930000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.342519065000000,  0.583333333333333,  0.482084930000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.842519065000000,  0.583333333333333,  0.482084930000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.342519065000000,  0.916666666666667,  0.482084930000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.842519065000000,  0.916666666666667,  0.482084930000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.319238885000000,  0.083333333333333,  0.144253880000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.819238885000000,  0.083333333333333,  0.144253880000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.319238885000000,  0.416666666666667,  0.144253880000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.819238885000000,  0.416666666666667,  0.144253880000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 47    coordinates: [  0.319238885000000,  0.750000000000000,  0.144253880000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.819238885000000,  0.750000000000000,  0.144253880000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.323593585000000,  0.083333333333333,  0.708454780000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.823593585000000,  0.083333333333333,  0.708454780000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.323593585000000,  0.416666666666667,  0.708454780000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.823593585000000,  0.416666666666667,  0.708454780000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.323593585000000,  0.750000000000000,  0.708454780000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.823593585000000,  0.750000000000000,  0.708454780000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.176406415000000,  0.250000000000000,  0.291545220000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.676406415000000,  0.250000000000000,  0.291545220000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.176406415000000,  0.583333333333333,  0.291545220000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.676406415000000,  0.583333333333333,  0.291545220000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.176406415000000,  0.916666666666667,  0.291545220000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.676406415000000,  0.916666666666667,  0.291545220000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.180761115000000,  0.250000000000000,  0.855746120000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.680761115000000,  0.250000000000000,  0.855746120000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.180761115000000,  0.583333333333333,  0.855746120000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.680761115000000,  0.583333333333333,  0.855746120000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.180761115000000,  0.916666666666667,  0.855746120000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.680761115000000,  0.916666666666667,  0.855746120000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.157480935000000,  0.083333333333333,  0.517915070000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.657480935000000,  0.083333333333333,  0.517915070000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.157480935000000,  0.416666666666667,  0.517915070000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.657480935000000,  0.416666666666667,  0.517915070000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.157480935000000,  0.750000000000000,  0.517915070000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.657480935000000,  0.750000000000000,  0.517915070000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 73    coordinates: [  0.085958405000000,  0.083333333333333,  0.068190580000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.585958405000000,  0.083333333333333,  0.068190580000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.085958405000000,  0.416666666666667,  0.068190580000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.585958405000000,  0.416666666666667,  0.068190580000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.085958405000000,  0.750000000000000,  0.068190580000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.585958405000000,  0.750000000000000,  0.068190580000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.030323525000000,  0.250000000000000,  0.662373440000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 80    coordinates: [  0.530323525000000,  0.250000000000000,  0.662373440000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 81    coordinates: [  0.030323525000000,  0.583333333333333,  0.662373440000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 82    coordinates: [  0.530323525000000,  0.583333333333333,  0.662373440000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 83    coordinates: [  0.030323525000000,  0.916666666666667,  0.662373440000000 ]    mass: 79.904000    reduced_to: 79  - symbol: Br # 84    coordinates: [  0.530323525000000,  0.916666666666667,  0.662373440000000 ]    mass: 79.904000    reduced_to: 79born_effective_charge:- # 1 (Ba)  - [  2.212813990000000,  0.000000000000000, -0.272553580000000 ]  - [  0.000000000000000,  2.884960630000000,  0.000000000000000 ]  - [ -0.284515320000000,  0.000000000000000,  2.567351500000000 ]- # 2 (Ba)  - [  2.212813990000000,  0.000000000000000, -0.272553580000000 ]  - [  0.000000000000000,  2.884960630000000,  0.000000000000000 ]  - [ -0.284515320000000,  0.000000000000000,  2.567351500000000 ]- # 3 (La)  - [  3.157908890000000,  0.000000000000000, -0.571994340000000 ]  - [  0.000000000000000,  3.972603600000000,  0.000000000000000 ]  - [ -0.529749720000000,  0.000000000000000,  3.599525620000000 ]- # 4 (La)  - [  3.157908890000001,  0.000000000000000, -0.571994340000000 ]  - [  0.000000000000000,  3.972603600000000,  0.000000000000000 ]  - [ -0.529749720000000,  0.000000000000000,  3.599525620000000 ]- # 5 (Br)  - [ -1.638104180000000,  0.000000000000000,  0.320727330000000 ]  - [  0.000000000000000, -0.997156230000000,  0.000000000000000 ]  - [  0.315867360000000,  0.000000000000000, -0.926844770000000 ]- # 6 (Br)  - [ -0.887228730000000,  0.000000000000000,  0.187979660000000 ]  - [  0.000000000000000, -1.376419900000000,  0.000000000000000 ]  - [  0.166837440000000,  0.000000000000000, -1.573572510000000 ]- # 7 (Br)  - [ -0.614987490000000,  0.000000000000000,  0.276699030000000 ]  - [  0.000000000000000, -1.561478940000000,  0.000000000000000 ]  - [  0.280082280000000,  0.000000000000000, -1.494189360000000 ]- # 8 (Br)  - [ -0.959563140000000,  0.000000000000000,  0.453916710000000 ]  - [  0.000000000000000, -0.995297860000000,  0.000000000000000 ]  - [  0.484620710000000,  0.000000000000000, -1.498561040000000 ]- # 9 (Br)  - [ -1.270839330000000,  0.000000000000000, -0.394774790000000 ]  - [  0.000000000000000, -1.927211300000000,  0.000000000000000 ]  - [ -0.433142740000000,  0.000000000000000, -0.673709450000000 ]- # 10 (Br)  - [ -1.270839330000000,  0.000000000000000, -0.394774790000000 ]  - [  0.000000000000000, -1.927211300000000,  0.000000000000000 ]  - [ -0.433142740000000,  0.000000000000000, -0.673709450000000 ]- # 11 (Br)  - [ -0.959563140000000,  0.000000000000000,  0.453916710000000 ]  - [  0.000000000000000, -0.995297860000000,  0.000000000000000 ]  - [  0.484620710000000,  0.000000000000000, -1.498561040000000 ]- # 12 (Br)  - [ -0.614987490000000,  0.000000000000000,  0.276699030000000 ]  - [  0.000000000000000, -1.561478940000000,  0.000000000000000 ]  - [  0.280082280000000,  0.000000000000000, -1.494189360000000 ]- # 13 (Br)  - [ -0.887228730000000,  0.000000000000000,  0.187979660000000 ]  - [  0.000000000000000, -1.376419900000000,  0.000000000000000 ]  - [  0.166837440000000,  0.000000000000000, -1.573572510000000 ]- # 14 (Br)  - [ -1.638104180000000,  0.000000000000000,  0.320727330000000 ]  - [  0.000000000000000, -0.997156230000000,  0.000000000000000 ]  - [  0.315867360000000,  0.000000000000000, -0.926844770000000 ]dielectric_constant:  - [  3.538628580000000,  0.000000000000000, -0.197447900000000 ]  - [  0.000000000000000,  3.782185240000000,  0.000000000000000 ]  - [ -0.197431310000000,  0.000000000000000,  3.694980060000000 ]displacements:- atom:    1  displacement:    [   0.0099999642830287,  0.0000000000000000,  0.0000267271051798 ]  forces:  - [  -0.0323793700000000,  0.0000000000000000,  0.0076419300000000 ]  - [   0.0007710300000000,  0.0000000000000000,  0.0010766700000000 ]  - [  -0.0043194900000000,  0.0001658800000000,  0.0024769200000000 ]  - [   0.0000869100000000,  0.0000788500000000,  0.0011068700000000 ]  - [  -0.0043194900000000, -0.0001658800000000,  0.0024769200000000 ]  - [   0.0000869100000000, -0.0000788500000000,  0.0011068700000000 ]  - [   0.0014799200000000,  0.0000189900000000, -0.0011302500000000 ]  - [  -0.0009459900000000,  0.0004641200000000, -0.0029860100000000 ]  - [   0.0014799200000000, -0.0000189900000000, -0.0011302500000000 ]  - 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