# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d244b5c-b2f9-47e7-8add-929b8639a02c/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 K5Ag2(AsSe3)3 / Pnma (62) / materials id 570836](https://mdr.nims.go.jp/datasets/ec835728-c791-4e84-b08f-b89ee4e9a069)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.489713920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.477532070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.981152370000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.025659340000000,  0.920973060000000,  0.168466790000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.474340660000000,  0.079026940000000,  0.668466790000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.830775380000000,  0.750000000000000,  0.491775420000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.169224620000000,  0.250000000000000,  0.508224580000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.675060990000000,  0.926330460000000,  0.994071570000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.324939010000000,  0.073669540000000,  0.005928430000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.669224620000000,  0.250000000000000,  0.991775420000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.175060990000000,  0.926330460000000,  0.505928430000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.974340660000000,  0.079026940000000,  0.831533210000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.324939010000000,  0.426330460000000,  0.005928430000000 ]    mass: 39.098300  - symbol: K  # 11    coordinates: [  0.330775380000000,  0.750000000000000,  0.008224580000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.974340660000000,  0.420973060000000,  0.831533210000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.675060990000000,  0.573669540000000,  0.994071570000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.474340660000000,  0.420973060000000,  0.668466790000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.824939010000000,  0.073669540000000,  0.494071570000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.525659340000000,  0.579026940000000,  0.331533210000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.525659340000000,  0.920973060000000,  0.331533210000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.025659340000000,  0.579026940000000,  0.168466790000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.824939010000000,  0.426330460000000,  0.494071570000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.175060990000000,  0.573669540000000,  0.505928430000000 ]    mass: 39.098300  - symbol: Ag # 21    coordinates: [  0.760525930000000,  0.587221890000000,  0.711905920000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.239474070000000,  0.087221890000000,  0.288094080000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.739474070000000,  0.087221890000000,  0.211905920000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.239474070000000,  0.412778110000000,  0.288094080000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.260525930000000,  0.587221890000000,  0.788094080000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.739474070000000,  0.412778110000000,  0.211905920000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.760525930000000,  0.912778110000000,  0.711905920000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.260525930000000,  0.912778110000000,  0.788094080000000 ]    mass: 107.868200  - symbol: As # 29    coordinates: [  0.018465000000000,  0.750000000000000,  0.912703280000000 ]    mass: 74.921600  - symbol: As # 30    coordinates: [  0.469040110000000,  0.250000000000000,  0.221369310000000 ]    mass: 74.921600  - symbol: As # 31    coordinates: [  0.530959890000000,  0.750000000000000,  0.778630690000000 ]    mass: 74.921600  - symbol: As # 32    coordinates: [  0.247552380000000,  0.250000000000000,  0.798022130000000 ]    mass: 74.921600  - symbol: As # 33    coordinates: [  0.030959890000000,  0.750000000000000,  0.721369310000000 ]    mass: 74.921600  - symbol: As # 34    coordinates: [  0.969040110000000,  0.250000000000000,  0.278630690000000 ]    mass: 74.921600  - symbol: As # 35    coordinates: [  0.481535000000000,  0.250000000000000,  0.412703280000000 ]    mass: 74.921600  - symbol: As # 36    coordinates: [  0.518465000000000,  0.750000000000000,  0.587296720000000 ]    mass: 74.921600  - symbol: As # 37    coordinates: [  0.747552380000000,  0.250000000000000,  0.701977870000000 ]    mass: 74.921600  - symbol: As # 38    coordinates: [  0.981535000000000,  0.250000000000000,  0.087296720000000 ]    mass: 74.921600  - symbol: As # 39    coordinates: [  0.752447620000000,  0.750000000000000,  0.201977870000000 ]    mass: 74.921600  - symbol: As # 40    coordinates: [  0.252447620000000,  0.750000000000000,  0.298022130000000 ]    mass: 74.921600  - symbol: Se # 41    coordinates: [  0.215882750000000,  0.750000000000000,  0.678337060000000 ]    mass: 78.960000  - symbol: Se # 42    coordinates: [  0.960245680000000,  0.592533180000000,  0.650971810000000 ]    mass: 78.960000  - symbol: Se # 43    coordinates: [  0.460245680000000,  0.907466820000000,  0.849028190000000 ]    mass: 78.960000  - symbol: Se # 44    coordinates: [  0.874474960000000,  0.098690360000000,  0.064470210000000 ]    mass: 78.960000  - symbol: Se # 45    coordinates: [  0.460245680000000,  0.592533180000000,  0.849028190000000 ]    mass: 78.960000  - symbol: Se # 46    coordinates: [  0.926019180000000,  0.250000000000000,  0.654965960000000 ]    mass: 78.960000  - symbol: Se # 47    coordinates: [  0.206631450000000,  0.097160350000000,  0.705046890000000 ]    mass: 78.960000  - symbol: Se # 48    coordinates: [  0.039754320000000,  0.407466820000000,  0.349028190000000 ]    mass: 78.960000  - symbol: Se # 49    coordinates: [  0.206631450000000,  0.402839650000000,  0.705046890000000 ]    mass: 78.960000  - symbol: Se # 50    coordinates: [  0.140500630000000,  0.250000000000000,  0.938789480000000 ]    mass: 78.960000  - symbol: Se # 51    coordinates: [  0.359499370000000,  0.750000000000000,  0.438789480000000 ]    mass: 78.960000  - symbol: Se # 52    coordinates: [  0.573980820000000,  0.750000000000000,  0.154965960000000 ]    mass: 78.960000  - symbol: Se # 53    coordinates: [  0.293368550000000,  0.597160350000000,  0.205046890000000 ]    mass: 78.960000  - symbol: Se # 54    coordinates: [  0.640500630000000,  0.250000000000000,  0.561210520000000 ]    mass: 78.960000  - symbol: Se # 55    coordinates: [  0.715882750000000,  0.750000000000000,  0.821662940000000 ]    mass: 78.960000  - symbol: Se # 56    coordinates: [  0.874474960000000,  0.401309640000000,  0.064470210000000 ]    mass: 78.960000  - symbol: Se # 57    coordinates: [  0.859499370000000,  0.750000000000000,  0.061210520000000 ]    mass: 78.960000  - symbol: Se # 58    coordinates: [  0.426019180000000,  0.250000000000000,  0.845034040000000 ]    mass: 78.960000  - symbol: Se # 59    coordinates: [  0.625525040000000,  0.598690360000000,  0.564470210000000 ]    mass: 78.960000  - symbol: Se # 60    coordinates: [  0.073980820000000,  0.750000000000000,  0.345034040000000 ]    mass: 78.960000  - symbol: Se # 61    coordinates: [  0.125525040000000,  0.901309640000000,  0.935529790000000 ]    mass: 78.960000  - symbol: Se # 62    coordinates: [  0.706631450000000,  0.097160350000000,  0.794953110000000 ]    mass: 78.960000  - symbol: Se # 63    coordinates: [  0.960245680000000,  0.907466820000000,  0.650971810000000 ]    mass: 78.960000  - symbol: Se # 64    coordinates: [  0.625525040000000,  0.901309640000000,  0.564470210000000 ]    mass: 78.960000  - symbol: Se # 65    coordinates: [  0.374474960000000,  0.401309640000000,  0.435529790000000 ]    mass: 78.960000  - symbol: Se # 66    coordinates: [  0.539754320000000,  0.407466820000000,  0.150971810000000 ]    mass: 78.960000  - symbol: Se # 67    coordinates: [  0.293368550000000,  0.902839650000000,  0.205046890000000 ]    mass: 78.960000  - symbol: Se # 68    coordinates: [  0.374474960000000,  0.098690360000000,  0.435529790000000 ]    mass: 78.960000  - symbol: Se # 69    coordinates: [  0.125525040000000,  0.598690360000000,  0.935529790000000 ]    mass: 78.960000  - symbol: Se # 70    coordinates: [  0.539754320000000,  0.092533180000000,  0.150971810000000 ]    mass: 78.960000  - symbol: Se # 71    coordinates: [  0.793368550000000,  0.902839650000000,  0.294953110000000 ]    mass: 78.960000  - symbol: Se # 72    coordinates: [  0.793368550000000,  0.597160350000000,  0.294953110000000 ]    mass: 78.960000  - symbol: Se # 73    coordinates: [  0.284117250000000,  0.250000000000000,  0.178337060000000 ]    mass: 78.960000  - symbol: Se # 74    coordinates: [  0.039754320000000,  0.092533180000000,  0.349028190000000 ]    mass: 78.960000  - symbol: Se # 75    coordinates: [  0.784117250000000,  0.250000000000000,  0.321662940000000 ]    mass: 78.960000  - symbol: Se # 76    coordinates: [  0.706631450000000,  0.402839650000000,  0.794953110000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.080065885127976,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.080144053679038,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.071524862438789 ] # c*unit_cell:  lattice:  - [    12.489713920000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.477532070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.981152370000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.025659340000000,  0.920973060000000,  0.168466790000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.474340660000000,  0.079026940000000,  0.668466790000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.830775380000000,  0.750000000000000,  0.491775420000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.169224620000000,  0.250000000000000,  0.508224580000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.675060990000000,  0.926330460000000,  0.994071570000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.324939010000000,  0.073669540000000,  0.005928430000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.669224620000000,  0.250000000000000,  0.991775420000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.175060990000000,  0.926330460000000,  0.505928430000000 ]    mass: 39.098300    reduced_to: 8  - symbol: K  # 9    coordinates: [  0.974340660000000,  0.079026940000000,  0.831533210000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.324939010000000,  0.426330460000000,  0.005928430000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.330775380000000,  0.750000000000000,  0.008224580000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.974340660000000,  0.420973060000000,  0.831533210000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.675060990000000,  0.573669540000000,  0.994071570000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.474340660000000,  0.420973060000000,  0.668466790000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.824939010000000,  0.073669540000000,  0.494071570000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.525659340000000,  0.579026940000000,  0.331533210000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.525659340000000,  0.920973060000000,  0.331533210000000 ]    mass: 39.098300    reduced_to: 17  - symbol: K  # 18    coordinates: [  0.025659340000000,  0.579026940000000,  0.168466790000000 ]    mass: 39.098300    reduced_to: 18  - symbol: K  # 19    coordinates: [  0.824939010000000,  0.426330460000000,  0.494071570000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.175060990000000,  0.573669540000000,  0.505928430000000 ]    mass: 39.098300    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.760525930000000,  0.587221890000000,  0.711905920000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.239474070000000,  0.087221890000000,  0.288094080000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.739474070000000,  0.087221890000000,  0.211905920000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.239474070000000,  0.412778110000000,  0.288094080000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.260525930000000,  0.587221890000000,  0.788094080000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.739474070000000,  0.412778110000000,  0.211905920000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.760525930000000,  0.912778110000000,  0.711905920000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.260525930000000,  0.912778110000000,  0.788094080000000 ]    mass: 107.868200    reduced_to: 28  - symbol: As # 29    coordinates: [  0.018465000000000,  0.750000000000000,  0.912703280000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.469040110000000,  0.250000000000000,  0.221369310000000 ]    mass: 74.921600    reduced_to: 30  - symbol: As # 31    coordinates: [  0.530959890000000,  0.750000000000000,  0.778630690000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.247552380000000,  0.250000000000000,  0.798022130000000 ]    mass: 74.921600    reduced_to: 32  - symbol: As # 33    coordinates: [  0.030959890000000,  0.750000000000000,  0.721369310000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.969040110000000,  0.250000000000000,  0.278630690000000 ]    mass: 74.921600    reduced_to: 34  - symbol: As # 35    coordinates: [  0.481535000000000,  0.250000000000000,  0.412703280000000 ]    mass: 74.921600    reduced_to: 35  - symbol: As # 36    coordinates: [  0.518465000000000,  0.750000000000000,  0.587296720000000 ]    mass: 74.921600    reduced_to: 36  - symbol: As # 37    coordinates: [  0.747552380000000,  0.250000000000000,  0.701977870000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.981535000000000,  0.250000000000000,  0.087296720000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.752447620000000,  0.750000000000000,  0.201977870000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.252447620000000,  0.750000000000000,  0.298022130000000 ]    mass: 74.921600    reduced_to: 40  - symbol: Se # 41    coordinates: [  0.215882750000000,  0.750000000000000,  0.678337060000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.960245680000000,  0.592533180000000,  0.650971810000000 ]    mass: 78.960000    reduced_to: 42  - symbol: Se # 43    coordinates: [  0.460245680000000,  0.907466820000000,  0.849028190000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.874474960000000,  0.098690360000000,  0.064470210000000 ]    mass: 78.960000    reduced_to: 44  - symbol: Se # 45    coordinates: [  0.460245680000000,  0.592533180000000,  0.849028190000000 ]    mass: 78.960000    reduced_to: 45  - symbol: Se # 46    coordinates: [  0.926019180000000,  0.250000000000000,  0.654965960000000 ]    mass: 78.960000    reduced_to: 46  - symbol: Se # 47    coordinates: [  0.206631450000000,  0.097160350000000,  0.705046890000000 ]    mass: 78.960000    reduced_to: 47  - symbol: Se # 48    coordinates: [  0.039754320000000,  0.407466820000000,  0.349028190000000 ]    mass: 78.960000    reduced_to: 48  - symbol: Se # 49    coordinates: [  0.206631450000000,  0.402839650000000,  0.705046890000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.140500630000000,  0.250000000000000,  0.938789480000000 ]    mass: 78.960000    reduced_to: 50  - symbol: Se # 51    coordinates: [  0.359499370000000,  0.750000000000000,  0.438789480000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.573980820000000,  0.750000000000000,  0.154965960000000 ]    mass: 78.960000    reduced_to: 52  - symbol: Se # 53    coordinates: [  0.293368550000000,  0.597160350000000,  0.205046890000000 ]    mass: 78.960000    reduced_to: 53  - symbol: Se # 54    coordinates: [  0.640500630000000,  0.250000000000000,  0.561210520000000 ]    mass: 78.960000    reduced_to: 54  - symbol: Se # 55    coordinates: [  0.715882750000000,  0.750000000000000,  0.821662940000000 ]    mass: 78.960000    reduced_to: 55  - symbol: Se # 56    coordinates: [  0.874474960000000,  0.401309640000000,  0.064470210000000 ]    mass: 78.960000    reduced_to: 56  - symbol: Se # 57    coordinates: [  0.859499370000000,  0.750000000000000,  0.061210520000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.426019180000000,  0.250000000000000,  0.845034040000000 ]    mass: 78.960000    reduced_to: 58  - symbol: Se # 59    coordinates: [  0.625525040000000,  0.598690360000000,  0.564470210000000 ]    mass: 78.960000    reduced_to: 59  - symbol: Se # 60    coordinates: [  0.073980820000000,  0.750000000000000,  0.345034040000000 ]    mass: 78.960000    reduced_to: 60  - symbol: Se # 61    coordinates: [  0.125525040000000,  0.901309640000000,  0.935529790000000 ]    mass: 78.960000    reduced_to: 61  - symbol: Se # 62    coordinates: [  0.706631450000000,  0.097160350000000,  0.794953110000000 ]    mass: 78.960000    reduced_to: 62  - symbol: Se # 63    coordinates: [  0.960245680000000,  0.907466820000000,  0.650971810000000 ]    mass: 78.960000    reduced_to: 63  - symbol: Se # 64    coordinates: [  0.625525040000000,  0.901309640000000,  0.564470210000000 ]    mass: 78.960000    reduced_to: 64  - symbol: Se # 65    coordinates: [  0.374474960000000,  0.401309640000000,  0.435529790000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.539754320000000,  0.407466820000000,  0.150971810000000 ]    mass: 78.960000    reduced_to: 66  - symbol: Se # 67    coordinates: [  0.293368550000000,  0.902839650000000,  0.205046890000000 ]    mass: 78.960000    reduced_to: 67  - symbol: Se # 68    coordinates: [  0.374474960000000,  0.098690360000000,  0.435529790000000 ]    mass: 78.960000    reduced_to: 68  - symbol: Se # 69    coordinates: [  0.125525040000000,  0.598690360000000,  0.935529790000000 ]    mass: 78.960000    reduced_to: 69  - symbol: Se # 70    coordinates: [  0.539754320000000,  0.092533180000000,  0.150971810000000 ]    mass: 78.960000    reduced_to: 70  - symbol: Se # 71    coordinates: [  0.793368550000000,  0.902839650000000,  0.294953110000000 ]    mass: 78.960000    reduced_to: 71  - symbol: Se # 72    coordinates: [  0.793368550000000,  0.597160350000000,  0.294953110000000 ]    mass: 78.960000    reduced_to: 72  - symbol: Se # 73    coordinates: [  0.284117250000000,  0.250000000000000,  0.178337060000000 ]    mass: 78.960000    reduced_to: 73  - symbol: Se # 74    coordinates: [  0.039754320000000,  0.092533180000000,  0.349028190000000 ]    mass: 78.960000    reduced_to: 74  - symbol: Se # 75    coordinates: [  0.784117250000000,  0.250000000000000,  0.321662940000000 ]    mass: 78.960000    reduced_to: 75  - symbol: Se # 76    coordinates: [  0.706631450000000,  0.402839650000000,  0.794953110000000 ]    mass: 78.960000    reduced_to: 76supercell:  lattice:  - 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