# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c622b2c1-9d09-4081-944e-eb4dd7d02eb7/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 AgBi2S3Cl / P2_1/m (11) / materials id 558368](https://mdr.nims.go.jp/datasets/dc87206d-a6ff-467d-9fb4-040347e44614)

## 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:  - [     7.641370860000000,     0.000000000000000,    -0.033655350000000 ] # a  - [     0.000000000000000,     3.969485120000000,     0.000000000000000 ] # b  - [    -2.413714160000000,     0.000000000000000,    10.399733200000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.056543220000000,  0.750000000000000,  0.908580040000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.943456780000000,  0.250000000000000,  0.091419960000000 ]    mass: 107.868200  - symbol: Bi # 3    coordinates: [  0.535466250000000,  0.750000000000000,  0.842446330000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.464533750000000,  0.250000000000000,  0.157553670000000 ]    mass: 208.980400  - symbol: Bi # 5    coordinates: [  0.812648730000000,  0.250000000000000,  0.574547420000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.187351270000000,  0.750000000000000,  0.425452580000000 ]    mass: 208.980400  - symbol: S  # 7    coordinates: [  0.046475140000000,  0.750000000000000,  0.650552350000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.313078350000000,  0.250000000000000,  0.912494500000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.686921650000000,  0.750000000000000,  0.087505500000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.953524860000000,  0.250000000000000,  0.349447650000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.803538100000000,  0.250000000000000,  0.840200800000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.196461900000000,  0.750000000000000,  0.159799200000000 ]    mass: 32.065000  - symbol: Cl # 13    coordinates: [  0.592358800000000,  0.750000000000000,  0.398054960000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.407641200000000,  0.250000000000000,  0.601945040000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.131000482674675,     0.000000000000000,     0.030404406912929 ] # a*  - [     0.000000000000000,     0.251921841188310,     0.000000000000000 ] # b*  - [     0.000423940404027,     0.000000000000000,     0.096254706895384 ] # c*unit_cell:  lattice:  - [     7.641370860000000,     0.000000000000000,    -0.033655350000000 ] # a  - [     0.000000000000000,     3.969485120000000,     0.000000000000000 ] # b  - [    -2.413714160000000,     0.000000000000000,    10.399733200000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.056543220000000,  0.750000000000000,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.943456780000000,  0.250000000000000,  0.091419960000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.535466250000000,  0.750000000000000,  0.842446330000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.464533750000000,  0.250000000000000,  0.157553670000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.812648730000000,  0.250000000000000,  0.574547420000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.187351270000000,  0.750000000000000,  0.425452580000000 ]    mass: 208.980400    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.046475140000000,  0.750000000000000,  0.650552350000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.313078350000000,  0.250000000000000,  0.912494500000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.686921650000000,  0.750000000000000,  0.087505500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.953524860000000,  0.250000000000000,  0.349447650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.803538100000000,  0.250000000000000,  0.840200800000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.196461900000000,  0.750000000000000,  0.159799200000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.592358800000000,  0.750000000000000,  0.398054960000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.407641200000000,  0.250000000000000,  0.601945040000000 ]    mass: 35.453000    reduced_to: 14supercell:  lattice:  - [    15.282741720000001,     0.000000000000000,    -0.067310700000000 ] # a  - [     0.000000000000000,    11.908455360000000,     0.000000000000000 ] # b  - [    -2.413714160000000,     0.000000000000000,    10.399733200000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.028271610000000,  0.250000000000000,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.528271610000000,  0.250000000000000,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.028271610000000,  0.583333333333333,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.528271610000000,  0.583333333333333,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.028271610000000,  0.916666666666667,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.528271610000000,  0.916666666666667,  0.908580040000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.471728390000000,  0.083333333333333,  0.091419960000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.971728390000000,  0.083333333333333,  0.091419960000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 9    coordinates: [  0.471728390000000,  0.416666666666667,  0.091419960000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 10    coordinates: [  0.971728390000000,  0.416666666666667,  0.091419960000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 11    coordinates: [  0.471728390000000,  0.750000000000000,  0.091419960000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 12    coordinates: [  0.971728390000000,  0.750000000000000,  0.091419960000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Bi # 13    coordinates: [  0.267733125000000,  0.250000000000000,  0.842446330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.767733125000000,  0.250000000000000,  0.842446330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.267733125000000,  0.583333333333333,  0.842446330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.767733125000000,  0.583333333333333,  0.842446330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.267733125000000,  0.916666666666667,  0.842446330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 18    coordinates: [  0.767733125000000,  0.916666666666667,  0.842446330000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 19    coordinates: [  0.232266875000000,  0.083333333333333,  0.157553670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.732266875000000,  0.083333333333333,  0.157553670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.232266875000000,  0.416666666666667,  0.157553670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 22    coordinates: [  0.732266875000000,  0.416666666666667,  0.157553670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 23    coordinates: [  0.232266875000000,  0.750000000000000,  0.157553670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.732266875000000,  0.750000000000000,  0.157553670000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 25    coordinates: [  0.406324365000000,  0.083333333333333,  0.574547420000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.906324365000000,  0.083333333333333,  0.574547420000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.406324365000000,  0.416666666666667,  0.574547420000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.906324365000000,  0.416666666666667,  0.574547420000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.406324365000000,  0.750000000000000,  0.574547420000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.906324365000000,  0.750000000000000,  0.574547420000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.093675635000000,  0.250000000000000,  0.425452580000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.593675635000000,  0.250000000000000,  0.425452580000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 33    coordinates: [  0.093675635000000,  0.583333333333333,  0.425452580000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 34    coordinates: [  0.593675635000000,  0.583333333333333,  0.425452580000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 35    coordinates: [  0.093675635000000,  0.916666666666667,  0.425452580000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 36    coordinates: [  0.593675635000000,  0.916666666666667,  0.425452580000000 ]    mass: 208.980400    reduced_to: 31  - symbol: S  # 37    coordinates: [  0.023237570000000,  0.250000000000000,  0.650552350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.523237570000000,  0.250000000000000,  0.650552350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.023237570000000,  0.583333333333333,  0.650552350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.523237570000000,  0.583333333333333,  0.650552350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.023237570000000,  0.916666666666667,  0.650552350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.523237570000000,  0.916666666666667,  0.650552350000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.156539175000000,  0.083333333333333,  0.912494500000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.656539175000000,  0.083333333333333,  0.912494500000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.156539175000000,  0.416666666666667,  0.912494500000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.656539175000000,  0.416666666666667,  0.912494500000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 47    coordinates: [  0.156539175000000,  0.750000000000000,  0.912494500000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 48    coordinates: [  0.656539175000000,  0.750000000000000,  0.912494500000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 49    coordinates: [  0.343460825000000,  0.250000000000000,  0.087505500000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.843460825000000,  0.250000000000000,  0.087505500000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.343460825000000,  0.583333333333333,  0.087505500000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.843460825000000,  0.583333333333333,  0.087505500000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.343460825000000,  0.916666666666667,  0.087505500000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.843460825000000,  0.916666666666667,  0.087505500000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.476762430000000,  0.083333333333333,  0.349447650000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.976762430000000,  0.083333333333333,  0.349447650000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.476762430000000,  0.416666666666667,  0.349447650000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.976762430000000,  0.416666666666667,  0.349447650000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 59    coordinates: [  0.476762430000000,  0.750000000000000,  0.349447650000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 60    coordinates: [  0.976762430000000,  0.750000000000000,  0.349447650000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 61    coordinates: [  0.401769050000000,  0.083333333333333,  0.840200800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.901769050000000,  0.083333333333333,  0.840200800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.401769050000000,  0.416666666666667,  0.840200800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.901769050000000,  0.416666666666667,  0.840200800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.401769050000000,  0.750000000000000,  0.840200800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 66    coordinates: [  0.901769050000000,  0.750000000000000,  0.840200800000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 67    coordinates: [  0.098230950000000,  0.250000000000000,  0.159799200000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.598230950000000,  0.250000000000000,  0.159799200000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 69    coordinates: [  0.098230950000000,  0.583333333333333,  0.159799200000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 70    coordinates: [  0.598230950000000,  0.583333333333333,  0.159799200000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 71    coordinates: [  0.098230950000000,  0.916666666666667,  0.159799200000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 72    coordinates: [  0.598230950000000,  0.916666666666667,  0.159799200000000 ]    mass: 32.065000    reduced_to: 67  - symbol: Cl # 73    coordinates: [  0.296179400000000,  0.250000000000000,  0.398054960000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.796179400000000,  0.250000000000000,  0.398054960000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.296179400000000,  0.583333333333333,  0.398054960000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.796179400000000,  0.583333333333333,  0.398054960000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.296179400000000,  0.916666666666667,  0.398054960000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.796179400000000,  0.916666666666667,  0.398054960000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.203820600000000,  0.083333333333333,  0.601945040000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 80    coordinates: [  0.703820600000000,  0.083333333333333,  0.601945040000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 81    coordinates: [  0.203820600000000,  0.416666666666667,  0.601945040000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 82    coordinates: [  0.703820600000000,  0.416666666666667,  0.601945040000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 83    coordinates: [  0.203820600000000,  0.750000000000000,  0.601945040000000 ]    mass: 35.453000    reduced_to: 79  - symbol: Cl # 84    coordinates: [  0.703820600000000,  0.750000000000000,  0.601945040000000 ]    mass: 35.453000    reduced_to: 79born_effective_charge:- # 1 (Ag)  - [  2.085974840000000,  0.000000000000000,  0.161402400000000 ]  - [  0.000000000000000,  1.876401380000000,  0.000000000000000 ]  - [  0.081193220000000,  0.000000000000000,  1.745065830000000 ]- # 2 (Ag)  - [  2.085974840000000,  0.000000000000000,  0.161402400000000 ]  - [  0.000000000000000,  1.876401380000000,  0.000000000000000 ]  - [  0.081193220000000,  0.000000000000000,  1.745065830000000 ]- # 3 (Bi)  - [  4.567480550000000,  0.000000000000000, -0.719688520000000 ]  - [  0.000000000000000,  7.143020760000001,  0.000000000000000 ]  - [ -1.154311440000000,  0.000000000000000,  3.524539930000000 ]- # 4 (Bi)  - [  4.567480550000000,  0.000000000000000, -0.719688520000000 ]  - [  0.000000000000000,  7.143020760000002,  0.000000000000000 ]  - [ -1.154311440000000,  0.000000000000000,  3.524539930000001 ]- # 5 (Bi)  - [  4.368963340000000,  0.000000000000000, -1.552441280000000 ]  - [  0.000000000000000,  4.603106660000000,  0.000000000000000 ]  - [ -1.115752480000000,  0.000000000000000,  5.583812350000000 ]- # 6 (Bi)  - [  4.368963340000000,  0.000000000000000, -1.552441280000001 ]  - [  0.000000000000000,  4.603106660000000,  0.000000000000000 ]  - [ -1.115752480000000,  0.000000000000000,  5.583812350000000 ]- # 7 (S)  - [ -2.430217040000000,  0.000000000000000,  0.855734890000000 ]  - [  0.000000000000000, -3.031847220000000,  0.000000000000000 ]  - [  0.866006130000000,  0.000000000000000, -2.491471190000000 ]- # 8 (S)  - [ -2.854590120000000,  0.000000000000000,  0.802022880000000 ]  - [  0.000000000000000, -3.941668460000000,  0.000000000000000 ]  - [  0.569470140000000,  0.000000000000000, -2.531398710000000 ]- # 9 (S)  - [ -2.854590120000000,  0.000000000000000,  0.802022880000000 ]  - [  0.000000000000000, -3.941668460000001,  0.000000000000000 ]  - [  0.569470140000000,  0.000000000000000, -2.531398710000000 ]- # 10 (S)  - [ -2.430217040000000,  0.000000000000000,  0.855734890000000 ]  - [  0.000000000000000, -3.031847220000001,  0.000000000000000 ]  - [  0.866006130000000,  0.000000000000000, -2.491471190000000 ]- # 11 (S)  - [ -3.504194380000000,  0.000000000000000,  1.322949530000000 ]  - [  0.000000000000000, -4.297367830000000,  0.000000000000000 ]  - [  1.502197510000000,  0.000000000000000, -3.214539400000000 ]- # 12 (S)  - [ -3.504194380000000,  0.000000000000000,  1.322949530000000 ]  - [  0.000000000000000, -4.297367830000000,  0.000000000000000 ]  - [  1.502197510000000,  0.000000000000000, -3.214539400000001 ]- # 13 (Cl)  - [ -2.233417180000000,  0.000000000000000, -0.869979900000000 ]  - [  0.000000000000000, -2.351645290000000,  0.000000000000000 ]  - [ -0.748803070000000,  0.000000000000000, -2.616008800000000 ]- # 14 (Cl)  - [ -2.233417180000000,  0.000000000000000, -0.869979900000000 ]  - [  0.000000000000000, -2.351645290000000,  0.000000000000000 ]  - [ -0.748803070000000,  0.000000000000000, -2.616008800000000 ]dielectric_constant:  - [ 13.238804180000001,  0.000000000000000, -2.241502180000000 ]  - [  0.000000000000000, 15.735314450000001,  0.000000000000000 ]  - [ -2.241499410000000,  0.000000000000000, 12.836387690000000 ]displacements:- atom:    1  displacement:    [   0.0099999030094654,  0.0000000000000000, -0.0000440431752254 ]  forces:  - [  -0.0250867700000000,  0.0000000000000000, -0.0095571000000000 ]  - [  -0.0099832700000000,  0.0000000000000000, -0.0050586100000000 ]  - [  -0.0112812400000000, -0.0000645300000000, -0.0052206300000000 ]  - [  -0.0098548000000000,  0.0000006400000000, -0.0050772100000000 ]  - [  -0.0112812400000000,  0.0000645300000000, -0.0052206300000000 ]  - [  -0.0098548000000000, -0.0000006400000000, -0.0050772100000000 ]  - [   0.0107363300000000, -0.0001125300000000,  0.0052507400000000 ]  - [   0.0103615300000000,  0.0011245400000000,  0.0030284600000000 ]  - [   0.0107363300000000,  0.0001125300000000,  0.0052507400000000 ]  - 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