# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42d4c49b-2760-492f-b996-3c0ca77cbad4/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 K2Y4Sn2S11 / P4/ncc (130) / materials id 560785](https://mdr.nims.go.jp/datasets/3375389b-19c0-418a-b70c-554e5265c1ea)

## 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: "P4/ncc"  number: 130  Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.560954080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.560954080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.799895289999998 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.626790310000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.804835390000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.695164610000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.126790310000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.304835390000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.873209690000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.195164610000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.373209690000000 ]    mass: 39.098300  - symbol: Y  # 9    coordinates: [  0.894245300000000,  0.199023860000000,  0.445655230000000 ]    mass: 88.905850  - symbol: Y  # 10    coordinates: [  0.605754700000000,  0.300976140000000,  0.554344770000000 ]    mass: 88.905850  - symbol: Y  # 11    coordinates: [  0.800976140000000,  0.894245300000000,  0.554344770000000 ]    mass: 88.905850  - symbol: Y  # 12    coordinates: [  0.699023860000000,  0.394245300000000,  0.945655230000000 ]    mass: 88.905850  - symbol: Y  # 13    coordinates: [  0.300976140000000,  0.605754700000000,  0.945655230000000 ]    mass: 88.905850  - symbol: Y  # 14    coordinates: [  0.605754700000000,  0.699023860000000,  0.054344770000000 ]    mass: 88.905850  - symbol: Y  # 15    coordinates: [  0.199023860000000,  0.894245300000000,  0.054344770000000 ]    mass: 88.905850  - symbol: Y  # 16    coordinates: [  0.699023860000000,  0.605754700000000,  0.445655230000000 ]    mass: 88.905850  - symbol: Y  # 17    coordinates: [  0.394245300000000,  0.699023860000000,  0.554344770000000 ]    mass: 88.905850  - symbol: Y  # 18    coordinates: [  0.894245300000000,  0.800976140000000,  0.945655230000000 ]    mass: 88.905850  - symbol: Y  # 19    coordinates: [  0.300976140000000,  0.394245300000000,  0.445655230000000 ]    mass: 88.905850  - symbol: Y  # 20    coordinates: [  0.800976140000000,  0.105754700000000,  0.054344770000000 ]    mass: 88.905850  - symbol: Y  # 21    coordinates: [  0.394245300000000,  0.300976140000000,  0.054344770000000 ]    mass: 88.905850  - symbol: Y  # 22    coordinates: [  0.105754700000000,  0.800976140000000,  0.445655230000000 ]    mass: 88.905850  - symbol: Y  # 23    coordinates: [  0.105754700000000,  0.199023860000000,  0.945655230000000 ]    mass: 88.905850  - symbol: Y  # 24    coordinates: [  0.199023860000000,  0.105754700000000,  0.554344770000000 ]    mass: 88.905850  - symbol: Sn # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.690413160000000 ]    mass: 118.710000  - symbol: Sn # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.809586840000000 ]    mass: 118.710000  - symbol: Sn # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.190413160000000 ]    mass: 118.710000  - symbol: Sn # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.309586840000000 ]    mass: 118.710000  - symbol: Sn # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.690413160000000 ]    mass: 118.710000  - symbol: Sn # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.809586840000000 ]    mass: 118.710000  - symbol: Sn # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.190413160000000 ]    mass: 118.710000  - symbol: Sn # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.309586840000000 ]    mass: 118.710000  - symbol: S  # 33    coordinates: [  0.191751860000000,  0.895623420000000,  0.954568370000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.308248140000000,  0.604376580000000,  0.045431630000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.191751860000000,  0.104376580000000,  0.454568370000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.178047840000000,  0.163911180000000,  0.648169720000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.604376580000000,  0.308248140000000,  0.454568370000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.104376580000000,  0.191751860000000,  0.045431630000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.178047840000000,  0.836088820000000,  0.148169720000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.808248140000000,  0.895623420000000,  0.454568370000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.850554800000000,  0.850554800000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.808248140000000,  0.104376580000000,  0.954568370000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.895623420000000,  0.191751860000000,  0.545431630000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.395623420000000,  0.691751860000000,  0.454568370000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.649445200000000,  0.649445200000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.850554800000000,  0.149445200000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.836088820000000,  0.821952160000000,  0.851830280000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.663911180000000,  0.678047840000000,  0.148169720000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.942099850000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.395623420000000,  0.308248140000000,  0.954568370000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.350554800000000,  0.350554800000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.163911180000000,  0.821952160000000,  0.351830280000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.836088820000000,  0.178047840000000,  0.351830280000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.336088820000000,  0.321952160000000,  0.148169720000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.308248140000000,  0.395623420000000,  0.545431630000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.442099850000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.678047840000000,  0.336088820000000,  0.851830280000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.821952160000000,  0.836088820000000,  0.648169720000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.557900150000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.678047840000000,  0.663911180000000,  0.351830280000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.321952160000000,  0.663911180000000,  0.851830280000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.336088820000000,  0.678047840000000,  0.648169720000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.350554800000000,  0.649445200000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.604376580000000,  0.691751860000000,  0.954568370000000 ]    mass: 32.065000  - symbol: S  # 65    coordinates: [  0.649445200000000,  0.350554800000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.895623420000000,  0.808248140000000,  0.045431630000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.321952160000000,  0.336088820000000,  0.351830280000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.057900150000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.821952160000000,  0.163911180000000,  0.148169720000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.691751860000000,  0.395623420000000,  0.045431630000000 ]    mass: 32.065000  - symbol: S  # 71    coordinates: [  0.663911180000000,  0.321952160000000,  0.648169720000000 ]    mass: 32.065000  - symbol: S  # 72    coordinates: [  0.104376580000000,  0.808248140000000,  0.545431630000000 ]    mass: 32.065000  - symbol: S  # 73    coordinates: [  0.149445200000000,  0.149445200000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 74    coordinates: [  0.163911180000000,  0.178047840000000,  0.851830280000000 ]    mass: 32.065000  - symbol: S  # 75    coordinates: [  0.149445200000000,  0.850554800000000,  0.750000000000000 ]    mass: 32.065000  - symbol: S  # 76    coordinates: [  0.691751860000000,  0.604376580000000,  0.545431630000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.116809410569809,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.116809410569809,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.035971358509387 ] # c*unit_cell:  lattice:  - [     8.560954080000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.560954080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    27.799895289999998 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.626790310000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.804835390000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.695164610000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.126790310000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.304835390000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.873209690000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.195164610000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.373209690000000 ]    mass: 39.098300    reduced_to: 8  - symbol: Y  # 9    coordinates: [  0.894245300000000,  0.199023860000000,  0.445655230000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.605754700000000,  0.300976140000000,  0.554344770000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.800976140000000,  0.894245300000000,  0.554344770000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.699023860000000,  0.394245300000000,  0.945655230000000 ]    mass: 88.905850    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.300976140000000,  0.605754700000000,  0.945655230000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.605754700000000,  0.699023860000000,  0.054344770000000 ]    mass: 88.905850    reduced_to: 14  - symbol: Y  # 15    coordinates: [  0.199023860000000,  0.894245300000000,  0.054344770000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.699023860000000,  0.605754700000000,  0.445655230000000 ]    mass: 88.905850    reduced_to: 16  - symbol: Y  # 17    coordinates: [  0.394245300000000,  0.699023860000000,  0.554344770000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.894245300000000,  0.800976140000000,  0.945655230000000 ]    mass: 88.905850    reduced_to: 18  - symbol: Y  # 19    coordinates: [  0.300976140000000,  0.394245300000000,  0.445655230000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.800976140000000,  0.105754700000000,  0.054344770000000 ]    mass: 88.905850    reduced_to: 20  - symbol: Y  # 21    coordinates: [  0.394245300000000,  0.300976140000000,  0.054344770000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.105754700000000,  0.800976140000000,  0.445655230000000 ]    mass: 88.905850    reduced_to: 22  - symbol: Y  # 23    coordinates: [  0.105754700000000,  0.199023860000000,  0.945655230000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.199023860000000,  0.105754700000000,  0.554344770000000 ]    mass: 88.905850    reduced_to: 24  - symbol: Sn # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.690413160000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.809586840000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.190413160000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.309586840000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 29    coordinates: [  0.500000000000000,  0.500000000000000,  0.690413160000000 ]    mass: 118.710000    reduced_to: 29  - symbol: Sn # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.809586840000000 ]    mass: 118.710000    reduced_to: 30  - symbol: Sn # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.190413160000000 ]    mass: 118.710000    reduced_to: 31  - symbol: Sn # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.309586840000000 ]    mass: 118.710000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.191751860000000,  0.895623420000000,  0.954568370000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.308248140000000,  0.604376580000000,  0.045431630000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.191751860000000,  0.104376580000000,  0.454568370000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.178047840000000,  0.163911180000000,  0.648169720000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.604376580000000,  0.308248140000000,  0.454568370000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.104376580000000,  0.191751860000000,  0.045431630000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.178047840000000,  0.836088820000000,  0.148169720000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.808248140000000,  0.895623420000000,  0.454568370000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.850554800000000,  0.850554800000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.808248140000000,  0.104376580000000,  0.954568370000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.895623420000000,  0.191751860000000,  0.545431630000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.395623420000000,  0.691751860000000,  0.454568370000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.649445200000000,  0.649445200000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.850554800000000,  0.149445200000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.836088820000000,  0.821952160000000,  0.851830280000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.663911180000000,  0.678047840000000,  0.148169720000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.942099850000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.395623420000000,  0.308248140000000,  0.954568370000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.350554800000000,  0.350554800000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.163911180000000,  0.821952160000000,  0.351830280000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.836088820000000,  0.178047840000000,  0.351830280000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.336088820000000,  0.321952160000000,  0.148169720000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.308248140000000,  0.395623420000000,  0.545431630000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.442099850000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.678047840000000,  0.336088820000000,  0.851830280000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.821952160000000,  0.836088820000000,  0.648169720000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.557900150000000 ]    mass: 32.065000    reduced_to: 59  - 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