# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97dc6511-6261-4bcb-9a3e-0f66c33e144e/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 Tm2SeO2 / P-3m1 (164) / materials id 753920](https://mdr.nims.go.jp/datasets/b8abe5e3-d84c-4804-b9d9-099f1cd910a4)

## 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:  - [     3.733344120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.866672070000000,     3.233170850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.655952840000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.791598370000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.208401630000000 ]    mass: 168.934210  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.125838050000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.874161950000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.267856368943563,     0.154646947493840,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.309293893330753,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.150241449126614 ] # c*unit_cell:  lattice:  - [     3.733344120000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.866672070000000,     3.233170850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.655952840000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.791598370000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.208401630000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.125838050000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.874161950000000 ]    mass: 15.999400    reduced_to: 5supercell:  lattice:  - [    11.200032360000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.600016210000000,     9.699512550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.311905680000001 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.395799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.895799185000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.104200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Tm # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.604200815000000 ]    mass: 168.934210    reduced_to: 19  - symbol: Se # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.062919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.562919025000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.437080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.937080975000000 ]    mass: 15.999400    reduced_to: 73born_effective_charge:- # 1 (Tm)  - [  3.648199280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.648199280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.044122790000000 ]- # 2 (Tm)  - [  3.648199280000001,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.648199280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.044122790000000 ]- # 3 (Se)  - [ -2.060145200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.060145200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.230663070000000 ]- # 4 (O)  - [ -2.618126680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.618126680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.928791260000000 ]- # 5 (O)  - [ -2.618126680000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.618126680000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.928791260000000 ]dielectric_constant:  - [  5.784903190000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.784903190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.585353150000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1388755600000000, -0.0008972200000000, -0.0008721800000000 ]  - [   0.0229078000000000, -0.0032930400000000, -0.0022008300000000 ]  - [   0.0226143700000000,  0.0032797300000000,  0.0014279500000000 ]  - [   0.0001248600000000, -0.0163004300000000,  0.0036932800000000 ]  - [   0.0001377100000000,  0.0164039800000000, -0.0044550900000000 ]  - [   0.0027345600000000,  0.0000106800000000, -0.0003757000000000 ]  - [   0.0000728800000000, -0.0097825000000000,  0.0019027100000000 ]  - [   0.0027361600000000, -0.0000021900000000, -0.0003827900000000 ]  - [   0.0001879300000000,  0.0097726900000000, -0.0026182300000000 ]  - [  -0.0009494600000000, -0.0000022000000000, -0.0003931800000000 ]  - [   0.0004471200000000,  0.0000128900000000, -0.0009628100000000 ]  - [   0.0004506000000000, -0.0000184500000000,  0.0001857600000000 ]  - [  -0.0002198900000000, -0.0003692700000000, -0.0002234000000000 ]  - [  -0.0002229600000000,  0.0003719100000000, -0.0005533400000000 ]  - [   0.0004463500000000,  0.0000026100000000, -0.0003887100000000 ]  - [  -0.0002211700000000, -0.0004014000000000, -0.0007984500000000 ]  - [   0.0004449900000000, -0.0000001900000000, -0.0003843400000000 ]  - [  -0.0002206100000000,  0.0004046500000000,  0.0000193100000000 ]  - [  -0.0013576300000000, -0.0044807700000000,  0.0039926500000000 ]  - [  -0.0013436500000000,  0.0044831700000000, -0.0032429000000000 ]  - [   0.0031052800000000, -0.0000021500000000,  0.0003763500000000 ]  - [   0.0000202300000000, -0.0017748700000000,  0.0014245000000000 ]  - [   0.0003140600000000,  0.0000139400000000,  0.0003766000000000 ]  - [   0.0000253800000000,  0.0017842100000000, -0.0006606400000000 ]  - [  -0.0091133000000000, -0.0000067000000000,  0.0003814500000000 ]  - [   0.0046496800000000, -0.0025034200000000, -0.0020342100000000 ]  - 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