# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/37441fd8-86cc-42ce-a18d-d7e6b97e0d8c/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 Er2SeO2 / P-3m1 (164) / materials id 13975](https://mdr.nims.go.jp/datasets/09778d29-8743-4334-b65a-1c4970a9c69d)

## 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:  - [     3.754211210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.877105600000000,     3.251242280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.682628800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.374094480000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.625905520000000 ]    mass: 15.999400  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Er # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.708825650000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.291174350000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.266367538761891,     0.153787369752144,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.307574740323566,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.149641709861245 ] # c*unit_cell:  lattice:  - [     3.754211210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.877105600000000,     3.251242280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.682628800000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.374094480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.625905520000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.708825650000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.291174350000000 ]    mass: 167.259000    reduced_to: 5supercell:  lattice:  - [    11.262633630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.631316800000000,     9.753726840000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.365257600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.187047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.687047240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.312952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.812952760000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.812952760000000 ]    mass: 15.999400    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: Er # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.354412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.854412825000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.145587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73  - symbol: Er # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.645587175000000 ]    mass: 167.259000    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.634912070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.634912070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.932897370000000 ]- # 2 (O)  - [ -2.634912070000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.634912070000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.932897370000000 ]- # 3 (Se)  - [ -2.065579890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.065579890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.240215270000000 ]- # 4 (Er)  - [  3.667702010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.667702010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.053005010000000 ]- # 5 (Er)  - [  3.667702010000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.667702010000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.053005010000000 ]dielectric_constant:  - [  5.782602750000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.782602750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.596826240000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1047093500000000, -0.0012981400000000,  0.0015361800000000 ]  - [   0.0072546300000000, -0.0028224700000000,  0.0019520000000000 ]  - [   0.0071996900000000,  0.0027957000000000,  0.0001347900000000 ]  - [  -0.0011677000000000, -0.0076233000000000,  0.0000345400000000 ]  - [  -0.0011912700000000,  0.0077010400000000,  0.0020734700000000 ]  - [   0.0011594300000000,  0.0000068200000000,  0.0010363900000000 ]  - [  -0.0011989200000000, -0.0020409700000000,  0.0009219100000000 ]  - [   0.0011599400000000,  0.0000010600000000,  0.0010392900000000 ]  - [  -0.0011590100000000,  0.0020457100000000,  0.0011459000000000 ]  - [  -0.0003355000000000, -0.0000006400000000,  0.0010344900000000 ]  - [   0.0002388400000000,  0.0000144800000000,  0.0006600700000000 ]  - [   0.0002427000000000, -0.0000167700000000,  0.0014110300000000 ]  - [  -0.0001360500000000, -0.0002023300000000,  0.0010681900000000 ]  - [  -0.0001357400000000,  0.0002021800000000,  0.0010012200000000 ]  - [   0.0002808500000000,  0.0000008600000000,  0.0010336800000000 ]  - [  -0.0001370600000000, -0.0002306800000000,  0.0006919000000000 ]  - [   0.0002812700000000,  0.0000010600000000,  0.0010359100000000 ]  - [  -0.0001363000000000,  0.0002343700000000,  0.0013756500000000 ]  - [   0.0102213000000000, -0.0091770700000000, -0.0162662200000000 ]  - [   0.0102434100000000,  0.0092802000000000,  0.0143895800000000 ]  - [   0.0025634700000000,  0.0000017700000000, -0.0010276200000000 ]  - [   0.0011891300000000, -0.0007866600000000, -0.0012848600000000 ]  - [  -0.0026092400000000,  0.0000014200000000, -0.0010300500000000 ]  - [   0.0011921000000000,  0.0007983600000000, -0.0007752700000000 ]  - [  -0.0057526600000000,  0.0000736200000000, -0.0010791600000000 ]  - [   0.0002686200000000, -0.0016712900000000, -0.0004222300000000 ]  - 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