# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f8918bb1-8f25-4abf-8ba0-e840c1285aa5/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 / I4/mmm (139) / materials id 754475](https://mdr.nims.go.jp/datasets/74dfe8cf-2165-42f5-8e34-3194638dfcb2)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -1.865772730000000,     1.865772730000000,     5.877658955000000 ] # a  - [     1.865772730000000,    -1.865772730000000,     5.877658955000000 ] # b  - [     1.865772730000000,     1.865772730000000,    -5.877658955000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.343367650000000,  0.343367650000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 2    coordinates: [  0.656632350000000,  0.656632350000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.267985479667719,     0.085067882268783 ] # a*  - [     0.267985479667719,     0.000000000000000,     0.085067882268783 ] # b*  - [     0.267985479667719,     0.267985479667719,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     3.731545460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.731545460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.755317910000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.156632350000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Tm # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.656632350000000 ]    mass: 168.934210    reduced_to: 2  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    11.194636380000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.194636380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.755317910000000 ] # c  points:  - symbol: Tm # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.343367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.156632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 19    coordinates: [  0.166666666666667,  0.166666666666667,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 20    coordinates: [  0.500000000000000,  0.166666666666667,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 21    coordinates: [  0.833333333333333,  0.166666666666667,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 22    coordinates: [  0.166666666666667,  0.500000000000000,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 24    coordinates: [  0.833333333333333,  0.500000000000000,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 25    coordinates: [  0.166666666666667,  0.833333333333333,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 26    coordinates: [  0.500000000000000,  0.833333333333333,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 27    coordinates: [  0.833333333333333,  0.833333333333333,  0.843367650000000 ]    mass: 168.934210    reduced_to: 1  - symbol: Tm # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - symbol: Tm # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.656632350000000 ]    mass: 168.934210    reduced_to: 10  - 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: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 49    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 51    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 52    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 53    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 54    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.666666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.333333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.666666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.166666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 83    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 84    coordinates: [  0.833333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.166666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 87    coordinates: [  0.833333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 88    coordinates: [  0.166666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 89    coordinates: [  0.500000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 90    coordinates: [  0.833333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 64born_effective_charge:- # 1 (Tm)  - [  4.468311650000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.468311650000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.505371110000000 ]- # 2 (Tm)  - [  4.468311650000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.468311650000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  3.505371110000000 ]- # 3 (Se)  - [ -3.274820280000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.274820280000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.776313620000000 ]- # 4 (O)  - [ -2.830901510000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.830901510000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.617214300000000 ]- # 5 (O)  - [ -2.830901510000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.830901510000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.617214300000000 ]dielectric_constant:  - [  7.928717710000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.928717710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.303713280000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1442198500000000,  0.0000000000000000, -0.0011917900000000 ]  - [   0.0265006900000000,  0.0000000000000000,  0.0016066400000000 ]  - [   0.0261901900000000,  0.0000000000000000, -0.0072368500000000 ]  - [  -0.0060210200000000, -0.0000443700000000, -0.0028487100000000 ]  - [   0.0029615600000000,  0.0027972200000000, -0.0033705000000000 ]  - [   0.0029689000000000, -0.0027826300000000, -0.0022837900000000 ]  - [  -0.0060210200000000,  0.0000443700000000, -0.0028487100000000 ]  - [   0.0029615600000000, -0.0027972200000000, -0.0033705000000000 ]  - [   0.0029689000000000,  0.0027826300000000, -0.0022837900000000 ]  - [  -0.0000617200000000,  0.0187795800000000, -0.0097677000000000 ]  - [   0.0053731700000000,  0.0000050500000000,  0.0028305400000000 ]  - [  -0.0000035200000000, -0.0186098900000000,  0.0153261800000000 ]  - [  -0.0008318900000000,  0.0000000000000000,  0.0019303700000000 ]  - [   0.0017216900000000,  0.0000000000000000,  0.0028374900000000 ]  - [  -0.0008223400000000,  0.0000000000000000,  0.0037485700000000 ]  - [  -0.0000617200000000, -0.0187795800000000, -0.0097677000000000 ]  - [   0.0053731700000000, -0.0000050500000000,  0.0028305400000000 ]  - [  -0.0000035200000000,  0.0186098900000000,  0.0153261800000000 ]  - [  -0.0011865400000000, -0.0000137600000000, -0.0017736000000000 ]  - [   0.0023192700000000,  0.0000037700000000, -0.0028414800000000 ]  - [  -0.0011934400000000,  0.0000164500000000, -0.0039070000000000 ]  - [  -0.0009262000000000,  0.0000000000000000, -0.0023177700000000 ]  - [   0.0018301200000000,  0.0000000000000000, -0.0028412100000000 ]  - [  -0.0009351300000000,  0.0000000000000000, -0.0033583200000000 ]  - [  -0.0011865400000000,  0.0000137600000000, -0.0017736000000000 ]  - [   0.0023192700000000, -0.0000037700000000, -0.0028414800000000 ]  - [  -0.0011934400000000, -0.0000164500000000, -0.0039070000000000 ]  - [  -0.0075113000000000,  0.0000000000000000,  0.0028063000000000 ]  - [   0.0034974700000000,  0.0000000000000000,  0.0047914400000000 ]  - [   0.0035032100000000,  0.0000000000000000,  0.0008773000000000 ]  - 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