# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d454d1c-f570-44aa-bb40-da05f55f793d/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 Ag5SbS4 / Cmc2_1 (36) / materials id 4004](https://mdr.nims.go.jp/datasets/98534c84-31fc-4aa7-93ce-e815949a44f3)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.840362220000000,    -6.116247940000000,     0.000000000000000 ] # a  - [     3.840362220000000,     6.116247940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.330464870000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500042740000000,  0.967789980000000,  0.769689580000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.499957260000000,  0.032210020000000,  0.269689580000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.514283700000000,  0.485716300000000,  0.709447270000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.485716300000000,  0.514283700000000,  0.209447270000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.033277760000000,  0.966722240000000,  0.536641470000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.966722240000000,  0.033277760000000,  0.036641470000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.032210020000000,  0.499957260000000,  0.769689580000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.967789980000000,  0.500042740000000,  0.269689580000000 ]    mass: 32.065000  - symbol: Ag # 9    coordinates: [  0.257373040000000,  0.124739680000000,  0.841878690000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.807041530000000,  0.560149930000000,  0.514864200000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.560149930000000,  0.807041530000000,  0.014864200000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.439850070000000,  0.192958470000000,  0.514864200000000 ]    mass: 107.868200  - symbol: Ag # 13    coordinates: [  0.875260320000000,  0.742626960000000,  0.841878690000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.124739680000000,  0.257373040000000,  0.341878690000000 ]    mass: 107.868200  - symbol: Ag # 15    coordinates: [  0.843004190000000,  0.156995810000000,  0.638533300000000 ]    mass: 107.868200  - symbol: Ag # 16    coordinates: [  0.156995810000000,  0.843004190000000,  0.138533300000000 ]    mass: 107.868200  - symbol: Ag # 17    coordinates: [  0.192958470000000,  0.439850070000000,  0.014864200000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.742626960000000,  0.875260320000000,  0.341878690000000 ]    mass: 107.868200  - symbol: Sb # 19    coordinates: [  0.329040320000000,  0.670959680000000,  0.588013010000000 ]    mass: 121.760000  - symbol: Sb # 20    coordinates: [  0.670959680000000,  0.329040320000000,  0.088013010000000 ]    mass: 121.760000  reciprocal_lattice: # without 2pi  - [     0.130196052183848,    -0.081749465506462,     0.000000000000000 ] # a*  - [     0.130196052183848,     0.081749465506462,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.120041320095021 ] # c*unit_cell:  lattice:  - [     7.680724440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.232495880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.330464870000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.733916360000000,  0.233873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.266083640000000,  0.766126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.500000000000000,  0.985716300000000,  0.709447270000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.014283700000000,  0.209447270000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.500000000000000,  0.466722240000000,  0.536641470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.533277760000000,  0.036641470000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.266083640000000,  0.233873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.733916360000000,  0.766126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.233916360000000,  0.733873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.766083640000000,  0.266126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.485716300000000,  0.709447270000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.000000000000000,  0.514283700000000,  0.209447270000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.966722240000000,  0.536641470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.000000000000000,  0.033277760000000,  0.036641470000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.766083640000000,  0.733873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.233916360000000,  0.266126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Ag # 17    coordinates: [  0.191056360000000,  0.933683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.683595730000000,  0.876554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.683595730000000,  0.123445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.316404270000000,  0.876554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.808943640000000,  0.933683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.191056360000000,  0.066316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.500000000000000,  0.656995810000000,  0.638533300000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.500000000000000,  0.343004190000000,  0.138533300000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.316404270000000,  0.123445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.808943640000000,  0.066316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.691056360000000,  0.433683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 28    coordinates: [  0.183595730000000,  0.376554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 29    coordinates: [  0.183595730000000,  0.623445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 30    coordinates: [  0.816404270000000,  0.376554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 31    coordinates: [  0.308943640000000,  0.433683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 32    coordinates: [  0.691056360000000,  0.566316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 33    coordinates: [  0.000000000000000,  0.156995810000000,  0.638533300000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 34    coordinates: [  0.000000000000000,  0.843004190000000,  0.138533300000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 35    coordinates: [  0.816404270000000,  0.623445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 36    coordinates: [  0.308943640000000,  0.566316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Sb # 37    coordinates: [  0.500000000000000,  0.170959680000000,  0.588013010000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.829040320000000,  0.088013010000000 ]    mass: 121.760000    reduced_to: 38  - symbol: Sb # 39    coordinates: [  0.000000000000000,  0.670959680000000,  0.588013010000000 ]    mass: 121.760000    reduced_to: 37  - symbol: Sb # 40    coordinates: [  0.000000000000000,  0.329040320000000,  0.088013010000000 ]    mass: 121.760000    reduced_to: 38supercell:  lattice:  - [    15.361448879999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.232495880000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.330464870000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.366958180000000,  0.233873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.866958180000000,  0.233873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.133041820000000,  0.766126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.633041820000000,  0.766126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.250000000000000,  0.985716300000000,  0.709447270000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.750000000000000,  0.985716300000000,  0.709447270000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.250000000000000,  0.014283700000000,  0.209447270000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.750000000000000,  0.014283700000000,  0.209447270000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.250000000000000,  0.466722240000000,  0.536641470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.750000000000000,  0.466722240000000,  0.536641470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.250000000000000,  0.533277760000000,  0.036641470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.750000000000000,  0.533277760000000,  0.036641470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.133041820000000,  0.233873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.633041820000000,  0.233873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.366958180000000,  0.766126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.866958180000000,  0.766126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.116958180000000,  0.733873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.616958180000000,  0.733873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.383041820000000,  0.266126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.883041820000000,  0.266126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 21    coordinates: [  0.000000000000000,  0.485716300000000,  0.709447270000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.500000000000000,  0.485716300000000,  0.709447270000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.000000000000000,  0.514283700000000,  0.209447270000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.500000000000000,  0.514283700000000,  0.209447270000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.966722240000000,  0.536641470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.966722240000000,  0.536641470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.033277760000000,  0.036641470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.500000000000000,  0.033277760000000,  0.036641470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 29    coordinates: [  0.383041820000000,  0.733873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.883041820000000,  0.733873620000000,  0.769689580000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.116958180000000,  0.266126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.616958180000000,  0.266126380000000,  0.269689580000000 ]    mass: 32.065000    reduced_to: 15  - symbol: Ag # 33    coordinates: [  0.095528180000000,  0.933683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.595528180000000,  0.933683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 35    coordinates: [  0.341797865000000,  0.876554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.841797865000000,  0.876554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 37    coordinates: [  0.341797865000000,  0.123445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.841797865000000,  0.123445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.158202135000000,  0.876554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.658202135000000,  0.876554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.404471820000000,  0.933683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.904471820000000,  0.933683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 43    coordinates: [  0.095528180000000,  0.066316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.595528180000000,  0.066316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 45    coordinates: [  0.250000000000000,  0.656995810000000,  0.638533300000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.750000000000000,  0.656995810000000,  0.638533300000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 47    coordinates: [  0.250000000000000,  0.343004190000000,  0.138533300000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.750000000000000,  0.343004190000000,  0.138533300000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 49    coordinates: [  0.158202135000000,  0.123445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.658202135000000,  0.123445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 51    coordinates: [  0.404471820000000,  0.066316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 52    coordinates: [  0.904471820000000,  0.066316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 53    coordinates: [  0.345528180000000,  0.433683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 54    coordinates: [  0.845528180000000,  0.433683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 55    coordinates: [  0.091797865000000,  0.376554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 56    coordinates: [  0.591797865000000,  0.376554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 57    coordinates: [  0.091797865000000,  0.623445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 58    coordinates: [  0.591797865000000,  0.623445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 59    coordinates: [  0.408202135000000,  0.376554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 60    coordinates: [  0.908202135000000,  0.376554200000000,  0.514864200000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 61    coordinates: [  0.154471820000000,  0.433683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 62    coordinates: [  0.654471820000000,  0.433683320000000,  0.841878690000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 63    coordinates: [  0.345528180000000,  0.566316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 64    coordinates: [  0.845528180000000,  0.566316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 65    coordinates: [  0.000000000000000,  0.156995810000000,  0.638533300000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 66    coordinates: [  0.500000000000000,  0.156995810000000,  0.638533300000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 67    coordinates: [  0.000000000000000,  0.843004190000000,  0.138533300000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 68    coordinates: [  0.500000000000000,  0.843004190000000,  0.138533300000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 69    coordinates: [  0.408202135000000,  0.623445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 70    coordinates: [  0.908202135000000,  0.623445800000000,  0.014864200000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 71    coordinates: [  0.154471820000000,  0.566316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 72    coordinates: [  0.654471820000000,  0.566316680000000,  0.341878690000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Sb # 73    coordinates: [  0.250000000000000,  0.170959680000000,  0.588013010000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 74    coordinates: [  0.750000000000000,  0.170959680000000,  0.588013010000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 75    coordinates: [  0.250000000000000,  0.829040320000000,  0.088013010000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 76    coordinates: [  0.750000000000000,  0.829040320000000,  0.088013010000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 77    coordinates: [  0.000000000000000,  0.670959680000000,  0.588013010000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 78    coordinates: [  0.500000000000000,  0.670959680000000,  0.588013010000000 ]    mass: 121.760000    reduced_to: 73  - symbol: Sb # 79    coordinates: [  0.000000000000000,  0.329040320000000,  0.088013010000000 ]    mass: 121.760000    reduced_to: 75  - symbol: Sb # 80    coordinates: [  0.500000000000000,  0.329040320000000,  0.088013010000000 ]    mass: 121.760000    reduced_to: 75displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0960483300000000, -0.0016233800000000, -0.0032131600000000 ]  - 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