# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db8edf5c-b886-47eb-9279-5cfadff398cf/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 Y2SeO2 / P-3m1 (164) / materials id 752658](https://mdr.nims.go.jp/datasets/1b21e324-8348-4ed7-8c13-ca498e01dac2)

## 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:  - [     3.798463589999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.899231790000000,     3.289565960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.748247960000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.290761290000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.709238710000000 ]    mass: 88.905850  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.626085320000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.373914680000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.263264337358042,     0.151995735839776,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.303991472479853,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.148186611684613 ] # c*unit_cell:  lattice:  - [     3.798463590000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.899231790000000,     3.289565960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.748247960000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.290761290000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.709238710000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.626085320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.373914680000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    11.395390769999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.697695370000000,     9.868697879999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.496495919999999 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.145380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.645380645000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.354619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.854619355000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Se # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.313042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.813042660000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.186957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.686957340000000 ]    mass: 15.999400    reduced_to: 73born_effective_charge:- # 1 (Y)  - [  3.678046840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.678046840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.034228850000000 ]- # 2 (Y)  - [  3.678046840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.678046840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.034228850000000 ]- # 3 (Se)  - [ -2.067842290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.067842290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.246638240000000 ]- # 4 (O)  - [ -2.644125690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.644125690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.910909730000000 ]- # 5 (O)  - [ -2.644125690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.644125690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.910909730000000 ]dielectric_constant:  - [  5.757509320000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.757509310000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.596069410000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1277977200000000, -0.0007601000000000, -0.0147658500000000 ]  - [   0.0224126900000000, -0.0033159000000000, -0.0161787900000000 ]  - [   0.0221254800000000,  0.0032978200000000, -0.0125629000000000 ]  - [   0.0001272600000000, -0.0160352300000000, -0.0104356000000000 ]  - [   0.0001341400000000,  0.0161403200000000, -0.0182953600000000 ]  - [   0.0026642400000000,  0.0000111700000000, -0.0143599900000000 ]  - [   0.0000770600000000, -0.0094798800000000, -0.0122218900000000 ]  - [   0.0026642600000000, -0.0000030300000000, -0.0143657900000000 ]  - [   0.0001846300000000,  0.0094688900000000, -0.0164659300000000 ]  - [  -0.0008544400000000, -0.0000015300000000, -0.0143721200000000 ]  - [   0.0004268200000000,  0.0000059800000000, -0.0149035400000000 ]  - [   0.0004314400000000, -0.0000114300000000, -0.0138324400000000 ]  - [  -0.0002218900000000, -0.0003679100000000, -0.0142246600000000 ]  - [  -0.0002247200000000,  0.0003679800000000, -0.0145122300000000 ]  - [   0.0004268200000000,  0.0000023300000000, -0.0143683500000000 ]  - [  -0.0002237600000000, -0.0003830400000000, -0.0147610000000000 ]  - [   0.0004268600000000,  0.0000004700000000, -0.0143648200000000 ]  - [  -0.0002229400000000,  0.0003874000000000, -0.0139781900000000 ]  - [   0.0004329200000000, -0.0021638500000000, -0.0039509400000000 ]  - [   0.0003664500000000,  0.0021679400000000,  0.0328244600000000 ]  - [   0.0039202700000000,  0.0000059400000000,  0.0143728000000000 ]  - [   0.0013471000000000, -0.0014742000000000,  0.0137875100000000 ]  - [  -0.0026968000000000, -0.0000012500000000,  0.0143690400000000 ]  - [   0.0013546100000000,  0.0014922800000000,  0.0149415000000000 ]  - [  -0.0033511000000000,  0.0000345100000000,  0.0142966000000000 ]  - [   0.0009994500000000, -0.0021479300000000,  0.0163526300000000 ]  - 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