# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a0c3e3b4-7418-4c42-8d37-82ecff1a8a5f/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 K2B2S7 / C2/c (15) / materials id 4351](https://mdr.nims.go.jp/datasets/12dbed93-7f6f-4931-a02a-7ccf19bbd4d3)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.380727735000000,    -3.424619725000000,     0.077795725000000 ] # a  - [     7.380727735000000,     3.424619725000000,     0.077795725000000 ] # b  - [    -6.456176280000000,     0.000000000000000,     9.771489460000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.608504730000000,  0.157814530000000,  0.149312970000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.842185470000000,  0.391495270000000,  0.350687030000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.391495270000000,  0.842185470000000,  0.850687030000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.157814530000000,  0.608504730000000,  0.649312970000000 ]    mass: 10.811000  - symbol: S  # 5    coordinates: [  0.545641740000000,  0.454358260000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.943036720000000,  0.901550200000000,  0.730345360000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.098449800000000,  0.056963280000000,  0.769654640000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.056963280000000,  0.098449800000000,  0.269654640000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.160662670000000,  0.568884090000000,  0.476057660000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.454358260000000,  0.545641740000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.431115910000000,  0.839337330000000,  0.023942340000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.839337330000000,  0.431115910000000,  0.523942340000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.568884090000000,  0.160662670000000,  0.976057660000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.143510400000000,  0.393062680000000,  0.660218000000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.393062680000000,  0.143510400000000,  0.160218000000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.856489600000000,  0.606937320000000,  0.339782000000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.606937320000000,  0.856489600000000,  0.839782000000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.901550200000000,  0.943036720000000,  0.230345360000000 ]    mass: 32.065000  - symbol: K  # 19    coordinates: [  0.871155850000000,  0.333614770000000,  0.022277870000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.333614770000000,  0.871155850000000,  0.522277870000000 ]    mass: 39.098300  - symbol: K  # 21    coordinates: [  0.128844150000000,  0.666385230000000,  0.977722130000000 ]    mass: 39.098300  - symbol: K  # 22    coordinates: [  0.666385230000000,  0.128844150000000,  0.477722130000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.067275477534390,    -0.146001611901596,     0.044449962726890 ] # a*  - [     0.067275477534390,     0.146001611901596,     0.044449962726890 ] # b*  - [    -0.001071227589393,    -0.000000000000000,     0.101630766723140 ] # c*unit_cell:  lattice:  - [    14.761455470000000,     0.000000000000000,     0.155591450000000 ] # a  - [     0.000000000000000,     6.849239450000000,     0.000000000000000 ] # b  - [    -6.456176280000000,     0.000000000000000,     9.771489460000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.883159630000000,  0.274654900000000,  0.149312970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.116840370000000,  0.274654900000000,  0.350687030000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.116840370000000,  0.725345100000000,  0.850687030000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.883159630000000,  0.725345100000000,  0.649312970000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.383159630000000,  0.774654900000000,  0.149312970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.616840370000000,  0.774654900000000,  0.350687030000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.616840370000000,  0.225345100000000,  0.850687030000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.383159630000000,  0.225345100000000,  0.649312970000000 ]    mass: 10.811000    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.454358260000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.922293460000000,  0.979256740000000,  0.730345360000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.077706540000000,  0.979256740000000,  0.769654640000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.077706540000000,  0.020743260000000,  0.269654640000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.864773380000000,  0.704110710000000,  0.476057660000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.000000000000000,  0.545641740000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.635226620000000,  0.204110710000000,  0.023942340000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.135226620000000,  0.295889290000000,  0.523942340000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.364773380000000,  0.795889290000000,  0.976057660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.268286540000000,  0.124776140000000,  0.660218000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.768286540000000,  0.375223860000000,  0.160218000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.731713460000000,  0.875223860000000,  0.339782000000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.231713460000000,  0.624776140000000,  0.839782000000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.922293460000000,  0.020743260000000,  0.230345360000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.954358260000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 24    coordinates: [  0.422293460000000,  0.479256740000000,  0.730345360000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 25    coordinates: [  0.577706540000000,  0.479256740000000,  0.769654640000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 26    coordinates: [  0.577706540000000,  0.520743260000000,  0.269654640000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 27    coordinates: [  0.364773380000000,  0.204110710000000,  0.476057660000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 28    coordinates: [  0.500000000000000,  0.045641740000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 29    coordinates: [  0.135226620000000,  0.704110710000000,  0.023942340000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 30    coordinates: [  0.635226620000000,  0.795889290000000,  0.523942340000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 31    coordinates: [  0.864773380000000,  0.295889290000000,  0.976057660000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 32    coordinates: [  0.768286540000000,  0.624776140000000,  0.660218000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 33    coordinates: [  0.268286540000000,  0.875223860000000,  0.160218000000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 34    coordinates: [  0.231713460000000,  0.375223860000000,  0.339782000000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 35    coordinates: [  0.731713460000000,  0.124776140000000,  0.839782000000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 36    coordinates: [  0.422293460000000,  0.520743260000000,  0.230345360000000 ]    mass: 32.065000    reduced_to: 22  - symbol: K  # 37    coordinates: [  0.602385310000000,  0.731229460000000,  0.022277870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.102385310000000,  0.768770540000000,  0.522277870000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.397614690000000,  0.268770540000000,  0.977722130000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.897614690000000,  0.231229460000000,  0.477722130000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.102385310000000,  0.231229460000000,  0.022277870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 42    coordinates: [  0.602385310000000,  0.268770540000000,  0.522277870000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 43    coordinates: [  0.897614690000000,  0.768770540000000,  0.977722130000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 44    coordinates: [  0.397614690000000,  0.731229460000000,  0.477722130000000 ]    mass: 39.098300    reduced_to: 40supercell:  lattice:  - [    14.761455470000000,     0.000000000000000,     0.155591450000000 ] # a  - [     0.000000000000000,    13.698478900000000,     0.000000000000000 ] # b  - [    -6.456176280000000,     0.000000000000000,     9.771489460000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.883159630000000,  0.137327450000000,  0.149312970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.883159630000000,  0.637327450000000,  0.149312970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.116840370000000,  0.137327450000000,  0.350687030000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.116840370000000,  0.637327450000000,  0.350687030000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.116840370000000,  0.362672550000000,  0.850687030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.116840370000000,  0.862672550000000,  0.850687030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.883159630000000,  0.362672550000000,  0.649312970000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.883159630000000,  0.862672550000000,  0.649312970000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.383159630000000,  0.387327450000000,  0.149312970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.383159630000000,  0.887327450000000,  0.149312970000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.616840370000000,  0.387327450000000,  0.350687030000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.616840370000000,  0.887327450000000,  0.350687030000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 13    coordinates: [  0.616840370000000,  0.112672550000000,  0.850687030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.616840370000000,  0.612672550000000,  0.850687030000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.383159630000000,  0.112672550000000,  0.649312970000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.383159630000000,  0.612672550000000,  0.649312970000000 ]    mass: 10.811000    reduced_to: 7  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.227179130000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.000000000000000,  0.727179130000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.922293460000000,  0.489628370000000,  0.730345360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.922293460000000,  0.989628370000000,  0.730345360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.077706540000000,  0.489628370000000,  0.769654640000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.077706540000000,  0.989628370000000,  0.769654640000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.077706540000000,  0.010371630000000,  0.269654640000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.077706540000000,  0.510371630000000,  0.269654640000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.864773380000000,  0.352055355000000,  0.476057660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.864773380000000,  0.852055355000000,  0.476057660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.000000000000000,  0.272820870000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.772820870000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 29    coordinates: [  0.635226620000000,  0.102055355000000,  0.023942340000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.635226620000000,  0.602055355000000,  0.023942340000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.135226620000000,  0.147944645000000,  0.523942340000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.135226620000000,  0.647944645000000,  0.523942340000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.364773380000000,  0.397944645000000,  0.976057660000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.364773380000000,  0.897944645000000,  0.976057660000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.268286540000000,  0.062388070000000,  0.660218000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.268286540000000,  0.562388070000000,  0.660218000000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 37    coordinates: [  0.768286540000000,  0.187611930000000,  0.160218000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.768286540000000,  0.687611930000000,  0.160218000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.731713460000000,  0.437611930000000,  0.339782000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.731713460000000,  0.937611930000000,  0.339782000000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 41    coordinates: [  0.231713460000000,  0.312388070000000,  0.839782000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.231713460000000,  0.812388070000000,  0.839782000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 43    coordinates: [  0.922293460000000,  0.010371630000000,  0.230345360000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.922293460000000,  0.510371630000000,  0.230345360000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.500000000000000,  0.477179130000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 46    coordinates: [  0.500000000000000,  0.977179130000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 47    coordinates: [  0.422293460000000,  0.239628370000000,  0.730345360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 48    coordinates: [  0.422293460000000,  0.739628370000000,  0.730345360000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 49    coordinates: [  0.577706540000000,  0.239628370000000,  0.769654640000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 50    coordinates: [  0.577706540000000,  0.739628370000000,  0.769654640000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 51    coordinates: [  0.577706540000000,  0.260371630000000,  0.269654640000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 52    coordinates: [  0.577706540000000,  0.760371630000000,  0.269654640000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 53    coordinates: [  0.364773380000000,  0.102055355000000,  0.476057660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 54    coordinates: [  0.364773380000000,  0.602055355000000,  0.476057660000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 55    coordinates: [  0.500000000000000,  0.022820870000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 56    coordinates: [  0.500000000000000,  0.522820870000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 57    coordinates: [  0.135226620000000,  0.352055355000000,  0.023942340000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 58    coordinates: [  0.135226620000000,  0.852055355000000,  0.023942340000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 59    coordinates: [  0.635226620000000,  0.397944645000000,  0.523942340000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 60    coordinates: [  0.635226620000000,  0.897944645000000,  0.523942340000000 ]    mass: 32.065000    reduced_to: 31  - 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