# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3fd5dee-ed83-4d7f-b5f9-c0877e7232c6/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 Y2SO2 / P-3m1 (164) / materials id 12894](https://mdr.nims.go.jp/datasets/1a5962a4-ade8-409c-b5c5-955eb790f67d)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P-3m1"  number: 164  Hall_symbol: "-P 3 2\""supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.761218910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.880609450000000,     3.257311119999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.533949330000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.370127380000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.629872620000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Y  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.282200520000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.717799480000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.265871257145200,     0.153500841722065,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.307001684260360,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.153046794441548 ] # c*unit_cell:  lattice:  - [     3.761218910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.880609450000000,     3.257311120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.533949330000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.370127380000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.629872620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.282200520000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.717799480000000 ]    mass: 88.905850    reduced_to: 5supercell:  lattice:  - [    11.283656730000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.641828350000000,     9.771933359999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.067898660000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.185063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.685063690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.314936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.814936310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Y  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.141100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.641100260000000 ]    mass: 88.905850    reduced_to: 55  - symbol: Y  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.358899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73  - symbol: Y  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.858899740000000 ]    mass: 88.905850    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.641768270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.641768270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.696922260000000 ]- # 2 (O)  - [ -2.641768270000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.641768270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.696922260000000 ]- # 3 (S)  - [ -2.166763850000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.166763850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.244270760000000 ]- # 4 (Y)  - [  3.725150200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.725150200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.819057630000000 ]- # 5 (Y)  - [  3.725150200000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.725150200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.819057630000000 ]dielectric_constant:  - [  5.287170580000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.287170580000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.159548560000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1055898700000000,  0.0012720100000000,  0.0004297800000000 ]  - [   0.0078710100000000,  0.0028671800000000,  0.0009365800000000 ]  - [   0.0078091000000000, -0.0028361000000000, -0.0010797700000000 ]  - [  -0.0010502400000000, -0.0023013100000000, -0.0000640100000000 ]  - [  -0.0011009400000000,  0.0022883600000000, -0.0000954600000000 ]  - [   0.0012683500000000, -0.0000010300000000, -0.0000783400000000 ]  - [  -0.0010853300000000, -0.0080373900000000,  0.0009593700000000 ]  - [   0.0012678100000000, -0.0000071800000000, -0.0000759600000000 ]  - [  -0.0010654100000000,  0.0079604400000000, -0.0010875800000000 ]  - [  -0.0004543900000000,  0.0000005700000000, -0.0000840900000000 ]  - [   0.0002501200000000, -0.0000209000000000, -0.0004065600000000 ]  - [   0.0002550800000000,  0.0000232200000000,  0.0002401600000000 ]  - [  -0.0001418600000000, -0.0002525700000000,  0.0002001200000000 ]  - [  -0.0001434800000000,  0.0002485000000000, -0.0003670700000000 ]  - [   0.0003272400000000,  0.0000005200000000, -0.0000820600000000 ]  - [  -0.0001445900000000, -0.0002058100000000, -0.0001214000000000 ]  - [   0.0003277400000000, -0.0000017900000000, -0.0000839400000000 ]  - [  -0.0001411300000000,  0.0002061400000000, -0.0000434000000000 ]  - [   0.0095773900000000, -0.0087822800000000,  0.0157043300000000 ]  - [   0.0028059000000000, -0.0000028400000000,  0.0000881100000000 ]  - [   0.0095691700000000,  0.0086956900000000, -0.0153547000000000 ]  - [  -0.0055629800000000, -0.0000745300000000,  0.0000321800000000 ]  - [   0.0003661800000000,  0.0017583700000000,  0.0007598600000000 ]  - [   0.0003754500000000, -0.0017426800000000, -0.0005910200000000 ]  - [   0.0012445200000000, -0.0009105500000000,  0.0003288400000000 ]  - [   0.0012385100000000,  0.0008965800000000, -0.0001626100000000 ]  - 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