# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a300ce32-4554-4ef1-a794-dbbf31f79cd5/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 Ag7AsS6 / P2_13 (198) / materials id 15077](https://mdr.nims.go.jp/datasets/deb1d115-5fb4-410a-a004-4c299beb9d5d)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.305630530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.305630530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.305630530000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.869684760000000,  0.623614630000000,  0.114617410000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.369684760000000,  0.876385370000000,  0.885382590000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.130315240000000,  0.123614630000000,  0.385382590000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.876385370000000,  0.885382590000000,  0.369684760000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.385382590000000,  0.130315240000000,  0.123614630000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.885382590000000,  0.369684760000000,  0.876385370000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.623614630000000,  0.114617410000000,  0.869684760000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.114617410000000,  0.869684760000000,  0.623614630000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.123614630000000,  0.385382590000000,  0.130315240000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.376385370000000,  0.614617410000000,  0.630315240000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.614617410000000,  0.630315240000000,  0.376385370000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.630315240000000,  0.376385370000000,  0.614617410000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.228875180000000,  0.271124820000000,  0.728875180000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.037134540000000,  0.037134540000000,  0.037134540000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.271124820000000,  0.728875180000000,  0.228875180000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.771124820000000,  0.771124820000000,  0.771124820000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.622302100000000,  0.877697900000000,  0.122302100000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.877697900000000,  0.122302100000000,  0.622302100000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.122302100000000,  0.622302100000000,  0.877697900000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.377697900000000,  0.377697900000000,  0.377697900000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.962865460000000,  0.537134540000000,  0.462865460000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.537134540000000,  0.462865460000000,  0.962865460000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.462865460000000,  0.962865460000000,  0.537134540000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.728875180000000,  0.228875180000000,  0.271124820000000 ]    mass: 32.065000  - symbol: As # 25    coordinates: [  0.498871690000000,  0.001128310000000,  0.998871690000000 ]    mass: 74.921600  - symbol: As # 26    coordinates: [  0.001128310000000,  0.998871690000000,  0.498871690000000 ]    mass: 74.921600  - symbol: As # 27    coordinates: [  0.998871690000000,  0.498871690000000,  0.001128310000000 ]    mass: 74.921600  - symbol: As # 28    coordinates: [  0.501128310000000,  0.501128310000000,  0.501128310000000 ]    mass: 74.921600  - symbol: Ag # 29    coordinates: [  0.652284580000000,  0.674825220000000,  0.986022720000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.152284580000000,  0.825174780000000,  0.013977280000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.347715420000000,  0.174825220000000,  0.513977280000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.825174780000000,  0.013977280000000,  0.152284580000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.513977280000000,  0.347715420000000,  0.174825220000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.013977280000000,  0.152284580000000,  0.825174780000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.674825220000000,  0.986022720000000,  0.652284580000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.986022720000000,  0.652284580000000,  0.674825220000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.174825220000000,  0.513977280000000,  0.347715420000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.325174780000000,  0.486022720000000,  0.847715420000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.486022720000000,  0.847715420000000,  0.325174780000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.847715420000000,  0.325174780000000,  0.486022720000000 ]    mass: 107.868200  - symbol: Ag # 41    coordinates: [  0.758875220000000,  0.468899080000000,  0.259567720000000 ]    mass: 107.868200  - symbol: Ag # 42    coordinates: [  0.258875220000000,  0.031100920000000,  0.740432280000000 ]    mass: 107.868200  - symbol: Ag # 43    coordinates: [  0.241124780000000,  0.968899080000000,  0.240432280000000 ]    mass: 107.868200  - symbol: Ag # 44    coordinates: [  0.031100920000000,  0.740432280000000,  0.258875220000000 ]    mass: 107.868200  - symbol: Ag # 45    coordinates: [  0.240432280000000,  0.241124780000000,  0.968899080000000 ]    mass: 107.868200  - symbol: Ag # 46    coordinates: [  0.740432280000000,  0.258875220000000,  0.031100920000000 ]    mass: 107.868200  - symbol: Ag # 47    coordinates: [  0.468899080000000,  0.259567720000000,  0.758875220000000 ]    mass: 107.868200  - symbol: Ag # 48    coordinates: [  0.259567720000000,  0.758875220000000,  0.468899080000000 ]    mass: 107.868200  - symbol: Ag # 49    coordinates: [  0.968899080000000,  0.240432280000000,  0.241124780000000 ]    mass: 107.868200  - symbol: Ag # 50    coordinates: [  0.531100920000000,  0.759567720000000,  0.741124780000000 ]    mass: 107.868200  - symbol: Ag # 51    coordinates: [  0.759567720000000,  0.741124780000000,  0.531100920000000 ]    mass: 107.868200  - symbol: Ag # 52    coordinates: [  0.741124780000000,  0.531100920000000,  0.759567720000000 ]    mass: 107.868200  - symbol: Ag # 53    coordinates: [  0.095678800000000,  0.404321200000000,  0.595678800000000 ]    mass: 107.868200  - symbol: Ag # 54    coordinates: [  0.404321200000000,  0.595678800000000,  0.095678800000000 ]    mass: 107.868200  - symbol: Ag # 55    coordinates: [  0.595678800000000,  0.095678800000000,  0.404321200000000 ]    mass: 107.868200  - symbol: Ag # 56    coordinates: [  0.904321200000000,  0.904321200000000,  0.904321200000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.097034334492098,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.097034334492098,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097034334492098 ] # c*unit_cell:  lattice:  - [    10.305630530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.305630530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.305630530000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.869684760000000,  0.623614630000000,  0.114617410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.369684760000000,  0.876385370000000,  0.885382590000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.130315240000000,  0.123614630000000,  0.385382590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.876385370000000,  0.885382590000000,  0.369684760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.385382590000000,  0.130315240000000,  0.123614630000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.885382590000000,  0.369684760000000,  0.876385370000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.623614630000000,  0.114617410000000,  0.869684760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.114617410000000,  0.869684760000000,  0.623614630000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.123614630000000,  0.385382590000000,  0.130315240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.376385370000000,  0.614617410000000,  0.630315240000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.614617410000000,  0.630315240000000,  0.376385370000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.630315240000000,  0.376385370000000,  0.614617410000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.228875180000000,  0.271124820000000,  0.728875180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.037134540000000,  0.037134540000000,  0.037134540000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.271124820000000,  0.728875180000000,  0.228875180000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.771124820000000,  0.771124820000000,  0.771124820000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.622302100000000,  0.877697900000000,  0.122302100000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.877697900000000,  0.122302100000000,  0.622302100000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.122302100000000,  0.622302100000000,  0.877697900000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.377697900000000,  0.377697900000000,  0.377697900000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.962865460000000,  0.537134540000000,  0.462865460000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.537134540000000,  0.462865460000000,  0.962865460000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.462865460000000,  0.962865460000000,  0.537134540000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.728875180000000,  0.228875180000000,  0.271124820000000 ]    mass: 32.065000    reduced_to: 24  - symbol: As # 25    coordinates: [  0.498871690000000,  0.001128310000000,  0.998871690000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.001128310000000,  0.998871690000000,  0.498871690000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 27    coordinates: [  0.998871690000000,  0.498871690000000,  0.001128310000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.501128310000000,  0.501128310000000,  0.501128310000000 ]    mass: 74.921600    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.652284580000000,  0.674825220000000,  0.986022720000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.152284580000000,  0.825174780000000,  0.013977280000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.347715420000000,  0.174825220000000,  0.513977280000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.825174780000000,  0.013977280000000,  0.152284580000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.513977280000000,  0.347715420000000,  0.174825220000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.013977280000000,  0.152284580000000,  0.825174780000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.674825220000000,  0.986022720000000,  0.652284580000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.986022720000000,  0.652284580000000,  0.674825220000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.174825220000000,  0.513977280000000,  0.347715420000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.325174780000000,  0.486022720000000,  0.847715420000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.486022720000000,  0.847715420000000,  0.325174780000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.847715420000000,  0.325174780000000,  0.486022720000000 ]    mass: 107.868200    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.758875220000000,  0.468899080000000,  0.259567720000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.258875220000000,  0.031100920000000,  0.740432280000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.241124780000000,  0.968899080000000,  0.240432280000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.031100920000000,  0.740432280000000,  0.258875220000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 45    coordinates: [  0.240432280000000,  0.241124780000000,  0.968899080000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.740432280000000,  0.258875220000000,  0.031100920000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.468899080000000,  0.259567720000000,  0.758875220000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.259567720000000,  0.758875220000000,  0.468899080000000 ]    mass: 107.868200    reduced_to: 48  - symbol: Ag # 49    coordinates: [  0.968899080000000,  0.240432280000000,  0.241124780000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.531100920000000,  0.759567720000000,  0.741124780000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.759567720000000,  0.741124780000000,  0.531100920000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 52    coordinates: [  0.741124780000000,  0.531100920000000,  0.759567720000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 53    coordinates: [  0.095678800000000,  0.404321200000000,  0.595678800000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 54    coordinates: [  0.404321200000000,  0.595678800000000,  0.095678800000000 ]    mass: 107.868200    reduced_to: 54  - symbol: Ag # 55    coordinates: [  0.595678800000000,  0.095678800000000,  0.404321200000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.904321200000000,  0.904321200000000,  0.904321200000000 ]    mass: 107.868200    reduced_to: 56supercell:  lattice:  - [    10.305630530000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.305630530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.305630530000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.869684760000000,  0.623614630000000,  0.114617410000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.369684760000000,  0.876385370000000,  0.885382590000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.130315240000000,  0.123614630000000,  0.385382590000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.876385370000000,  0.885382590000000,  0.369684760000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.385382590000000,  0.130315240000000,  0.123614630000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.885382590000000,  0.369684760000000,  0.876385370000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.623614630000000,  0.114617410000000,  0.869684760000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.114617410000000,  0.869684760000000,  0.623614630000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.123614630000000,  0.385382590000000,  0.130315240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.376385370000000,  0.614617410000000,  0.630315240000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.614617410000000,  0.630315240000000,  0.376385370000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.630315240000000,  0.376385370000000,  0.614617410000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.228875180000000,  0.271124820000000,  0.728875180000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.037134540000000,  0.037134540000000,  0.037134540000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.271124820000000,  0.728875180000000,  0.228875180000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.771124820000000,  0.771124820000000,  0.771124820000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.622302100000000,  0.877697900000000,  0.122302100000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.877697900000000,  0.122302100000000,  0.622302100000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.122302100000000,  0.622302100000000,  0.877697900000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.377697900000000,  0.377697900000000,  0.377697900000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.962865460000000,  0.537134540000000,  0.462865460000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.537134540000000,  0.462865460000000,  0.962865460000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.462865460000000,  0.962865460000000,  0.537134540000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.728875180000000,  0.228875180000000,  0.271124820000000 ]    mass: 32.065000    reduced_to: 24  - symbol: As # 25    coordinates: [  0.498871690000000,  0.001128310000000,  0.998871690000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.001128310000000,  0.998871690000000,  0.498871690000000 ]    mass: 74.921600    reduced_to: 26  - symbol: As # 27    coordinates: [  0.998871690000000,  0.498871690000000,  0.001128310000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.501128310000000,  0.501128310000000,  0.501128310000000 ]    mass: 74.921600    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.652284580000000,  0.674825220000000,  0.986022720000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.152284580000000,  0.825174780000000,  0.013977280000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.347715420000000,  0.174825220000000,  0.513977280000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.825174780000000,  0.013977280000000,  0.152284580000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.513977280000000,  0.347715420000000,  0.174825220000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.013977280000000,  0.152284580000000,  0.825174780000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.674825220000000,  0.986022720000000,  0.652284580000000 ]    mass: 107.868200    reduced_to: 35  - 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