# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3391ced0-1ea1-43be-9e7c-94ec8f86a646/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 Ho2SO2 / P-3m1 (164) / materials id 12670](https://mdr.nims.go.jp/datasets/1989b652-9be6-4200-b898-5881e938b786)

## 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:  - [     3.737620499999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.868810250000000,     3.236874300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.494767130000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.370462490000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.629537510000000 ]    mass: 15.999400  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Ho # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.717617380000000 ]    mass: 164.930320  - symbol: Ho # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.282382620000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.267549902404484,     0.154470008303999,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.308940016607997,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.153970108547987 ] # c*unit_cell:  lattice:  - [     3.737620500000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.868810250000000,     3.236874300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.494767130000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.370462490000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.629537510000000 ]    mass: 15.999400    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.717617380000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.282382620000000 ]    mass: 164.930320    reduced_to: 5supercell:  lattice:  - [    11.212861499999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.606430749999999,     9.710622900000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.989534259999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.185231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.685231245000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.314768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.814768755000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.814768755000000 ]    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: Ho # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.358808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.858808690000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.141191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.641191310000000 ]    mass: 164.930320    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.645200280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.645200280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.726587050000000 ]- # 2 (O)  - [ -2.645200280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.645200280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.726587050000000 ]- # 3 (S)  - [ -2.176154630000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.176154630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.251026790000000 ]- # 4 (Ho)  - [  3.733277600000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.733277600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.852100440000000 ]- # 5 (Ho)  - [  3.733277600000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.733277600000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.852100440000000 ]dielectric_constant:  - [  5.309994260000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.309994270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.182244970000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1122578200000000, -0.0013768300000000,  0.0005023400000000 ]  - [   0.0077668400000000, -0.0030232100000000,  0.0010433600000000 ]  - [   0.0077057200000000,  0.0029972700000000, -0.0011315600000000 ]  - [  -0.0012809800000000, -0.0081819900000000, -0.0012454300000000 ]  - [  -0.0013031600000000,  0.0082603200000000,  0.0011759000000000 ]  - [   0.0012917000000000,  0.0000061200000000, -0.0000490000000000 ]  - [  -0.0013160500000000, -0.0021973900000000, -0.0001760600000000 ]  - [   0.0012885300000000,  0.0000024400000000, -0.0000505000000000 ]  - [  -0.0012657900000000,  0.0022074500000000,  0.0000723800000000 ]  - [  -0.0004320200000000, -0.0000020000000000, -0.0000533900000000 ]  - [   0.0002407600000000,  0.0000183600000000, -0.0004137100000000 ]  - [   0.0002487000000000, -0.0000200600000000,  0.0003032700000000 ]  - [  -0.0001355600000000, -0.0002032100000000, -0.0000108800000000 ]  - [  -0.0001372300000000,  0.0002000900000000, -0.0000969400000000 ]  - [   0.0003113200000000,  0.0000023500000000, -0.0000562100000000 ]  - [  -0.0001407400000000, -0.0002347700000000, -0.0003678400000000 ]  - [   0.0003126700000000,  0.0000008600000000, -0.0000526200000000 ]  - [  -0.0001335800000000,  0.0002432400000000,  0.0002595800000000 ]  - [   0.0100686100000000, -0.0090206800000000, -0.0156715300000000 ]  - [   0.0100859100000000,  0.0091152700000000,  0.0159702000000000 ]  - [   0.0027554300000000,  0.0000016600000000,  0.0000586700000000 ]  - [   0.0012754400000000, -0.0008461100000000, -0.0002187600000000 ]  - [  -0.0027880400000000,  0.0000016600000000,  0.0000565200000000 ]  - [   0.0012806600000000,  0.0008600900000000,  0.0003279200000000 ]  - [  -0.0056272900000000,  0.0000743600000000,  0.0000043500000000 ]  - [   0.0002885000000000, -0.0017863000000000,  0.0007114500000000 ]  - 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