# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e03886a-c54b-4e78-9809-8db00dd9277e/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 Pr2SeO2 / P-3m1 (164) / materials id 4764](https://mdr.nims.go.jp/datasets/1eba3f28-4ae7-460b-96f9-b9ffaa590520)

## 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:  - [     4.002982720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.001491360000000,     3.466684720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.029888020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.373978260000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.626021740000000 ]    mass: 15.999400  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Pr # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.287619880000000 ]    mass: 140.907650  - symbol: Pr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.712380120000000 ]    mass: 140.907650  reciprocal_lattice: # without 2pi  - [     0.249813718906086,     0.144230018125213,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.288460036250427,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.142249776547650 ] # c*unit_cell:  lattice:  - [     4.002982720000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.001491360000000,     3.466684720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.029888020000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.373978260000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.626021740000000 ]    mass: 15.999400    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Pr # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.287619880000000 ]    mass: 140.907650    reduced_to: 4  - symbol: Pr # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.712380120000000 ]    mass: 140.907650    reduced_to: 5supercell:  lattice:  - [    12.008948160000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.004474080000000,    10.400054160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.059776039999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.186989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.686989130000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.313010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.813010870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.813010870000000 ]    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: Pr # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.143809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.643809940000000 ]    mass: 140.907650    reduced_to: 55  - symbol: Pr # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.356190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73  - symbol: Pr # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.856190060000000 ]    mass: 140.907650    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -2.790101490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.790101490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.980289490000000 ]- # 2 (O)  - [ -2.790101490000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.790101490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.980289490000000 ]- # 3 (Se)  - [ -2.153892620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.153892620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.385353230000000 ]- # 4 (Pr)  - [  3.867047800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.867047800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.172966110000000 ]- # 5 (Pr)  - [  3.867047800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.867047800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.172966110000000 ]dielectric_constant:  - [  5.824352050000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.824352050000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.784718420000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0835727000000000, -0.0010017100000000,  0.0008273500000000 ]  - [   0.0067363800000000, -0.0027844800000000,  0.0014954600000000 ]  - [   0.0066830700000000,  0.0027576500000000, -0.0006593900000000 ]  - [  -0.0011248800000000, -0.0072647000000000, -0.0008003600000000 ]  - [  -0.0011445400000000,  0.0073346200000000,  0.0016500900000000 ]  - [   0.0010943300000000,  0.0000053300000000,  0.0004124000000000 ]  - [  -0.0011560300000000, -0.0017523500000000,  0.0002615600000000 ]  - [   0.0010942300000000,  0.0000012500000000,  0.0004116000000000 ]  - [  -0.0011131000000000,  0.0017625900000000,  0.0005572300000000 ]  - [  -0.0002432800000000, -0.0000007800000000,  0.0004066400000000 ]  - [   0.0001590200000000, -0.0000003400000000,  0.0000320900000000 ]  - [   0.0001634700000000, -0.0000019500000000,  0.0007812200000000 ]  - [  -0.0000836400000000, -0.0001420300000000,  0.0004329300000000 ]  - [  -0.0000867000000000,  0.0001411800000000,  0.0003812300000000 ]  - [   0.0001414300000000,  0.0000009700000000,  0.0004062500000000 ]  - [  -0.0000859800000000, -0.0001407600000000,  0.0000584500000000 ]  - [   0.0001415300000000, -0.0000000100000000,  0.0004074200000000 ]  - [  -0.0000845500000000,  0.0001452100000000,  0.0007555300000000 ]  - [   0.0068884200000000, -0.0062351100000000, -0.0126620400000000 ]  - [   0.0068857200000000,  0.0062957600000000,  0.0119959900000000 ]  - [   0.0021787600000000,  0.0000021100000000, -0.0004032600000000 ]  - [   0.0010627500000000, -0.0006368500000000, -0.0006800800000000 ]  - [  -0.0022905400000000,  0.0000006900000000, -0.0004049200000000 ]  - [   0.0010670800000000,  0.0006491500000000, -0.0001331900000000 ]  - [  -0.0039644000000000,  0.0000544400000000, -0.0004427400000000 ]  - [   0.0002535200000000, -0.0014770100000000,  0.0001125900000000 ]  - 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