# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/99a54621-6ca6-4a45-b8ea-76063d519c19/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 Er2Se3 / Fddd (70) / materials id 209](https://mdr.nims.go.jp/datasets/34f8bce8-4c62-4f10-b89b-a9e977e97f8a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.621875125000000,    11.947414580000000 ] # a  - [     4.029340115000000,     0.000000000000000,    11.947414580000000 ] # b  - [     4.029340115000000,     5.621875125000000,     0.000000000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.339363230000000,  0.823919330000000,  0.162971410000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.673746030000000,  0.162971410000000,  0.823919330000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.162971410000000,  0.673746030000000,  0.339363230000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.823919330000000,  0.339363230000000,  0.673746030000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.910636770000000,  0.426080670000000,  0.087028590000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.576253970000000,  0.087028590000000,  0.426080670000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.087028590000000,  0.576253970000000,  0.910636770000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.426080670000000,  0.910636770000000,  0.576253970000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.994619240000000,  0.505380760000000,  0.505380760000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.505380760000000,  0.994619240000000,  0.994619240000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.255380760000000,  0.744619240000000,  0.744619240000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.744619240000000,  0.255380760000000,  0.255380760000000 ]    mass: 78.960000  - symbol: Er # 13    coordinates: [  0.247439210000000,  0.247439210000000,  0.752560790000000 ]    mass: 167.259000  - symbol: Er # 14    coordinates: [  0.752560790000000,  0.752560790000000,  0.247439210000000 ]    mass: 167.259000  - symbol: Er # 15    coordinates: [  0.002560790000000,  0.002560790000000,  0.497439210000000 ]    mass: 167.259000  - symbol: Er # 16    coordinates: [  0.497439210000000,  0.497439210000000,  0.002560790000000 ]    mass: 167.259000  - symbol: Er # 17    coordinates: [  0.583913510000000,  0.583913510000000,  0.416086490000000 ]    mass: 167.259000  - symbol: Er # 18    coordinates: [  0.416086490000000,  0.416086490000000,  0.583913510000000 ]    mass: 167.259000  - symbol: Er # 19    coordinates: [  0.666086490000000,  0.666086490000000,  0.833913510000000 ]    mass: 167.259000  - symbol: Er # 20    coordinates: [  0.833913510000000,  0.833913510000000,  0.666086490000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [    -0.124089797765806,     0.088938297077525,     0.041850058575602 ] # a*  - [     0.124089797765806,    -0.088938297077525,     0.041850058575602 ] # b*  - [     0.124089797765806,     0.088938297077525,    -0.041850058575602 ] # c*unit_cell:  lattice:  - [     8.058680230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.243750250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.894829160000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.493445370000000,  0.751167320000000,  0.081641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.993445370000000,  0.748832680000000,  0.918358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.506554630000000,  0.751167320000000,  0.918358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.006554630000000,  0.748832680000000,  0.081641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.256554630000000,  0.498832680000000,  0.668358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.756554630000000,  0.501167320000000,  0.831641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.243445370000000,  0.498832680000000,  0.831641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.743445370000000,  0.501167320000000,  0.668358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.005380760000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.994619240000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.744619240000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.755380760000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.493445370000000,  0.251167320000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 14    coordinates: [  0.993445370000000,  0.248832680000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 15    coordinates: [  0.506554630000000,  0.251167320000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 16    coordinates: [  0.006554630000000,  0.248832680000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 17    coordinates: [  0.256554630000000,  0.998832680000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 18    coordinates: [  0.756554630000000,  0.001167320000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 19    coordinates: [  0.243445370000000,  0.998832680000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 20    coordinates: [  0.743445370000000,  0.001167320000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 21    coordinates: [  0.005380760000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 22    coordinates: [  0.994619240000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 23    coordinates: [  0.744619240000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 24    coordinates: [  0.755380760000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 25    coordinates: [  0.993445370000000,  0.751167320000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.493445370000000,  0.748832680000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 27    coordinates: [  0.006554630000000,  0.751167320000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 28    coordinates: [  0.506554630000000,  0.748832680000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.756554630000000,  0.498832680000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.256554630000000,  0.501167320000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 31    coordinates: [  0.743445370000000,  0.498832680000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.243445370000000,  0.501167320000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 33    coordinates: [  0.505380760000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.494619240000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 35    coordinates: [  0.244619240000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 36    coordinates: [  0.255380760000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 37    coordinates: [  0.993445370000000,  0.251167320000000,  0.081641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 38    coordinates: [  0.493445370000000,  0.248832680000000,  0.918358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 39    coordinates: [  0.006554630000000,  0.251167320000000,  0.918358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 40    coordinates: [  0.506554630000000,  0.248832680000000,  0.081641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 41    coordinates: [  0.756554630000000,  0.998832680000000,  0.668358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 42    coordinates: [  0.256554630000000,  0.001167320000000,  0.831641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 43    coordinates: [  0.743445370000000,  0.998832680000000,  0.831641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 44    coordinates: [  0.243445370000000,  0.001167320000000,  0.668358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 45    coordinates: [  0.505380760000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 46    coordinates: [  0.494619240000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 47    coordinates: [  0.244619240000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 48    coordinates: [  0.255380760000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Er # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.747439210000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.752560790000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 51    coordinates: [  0.750000000000000,  0.750000000000000,  0.002560790000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.997439210000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.083913510000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.916086490000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 55    coordinates: [  0.750000000000000,  0.750000000000000,  0.666086490000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.833913510000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.247439210000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.252560790000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 59    coordinates: [  0.750000000000000,  0.250000000000000,  0.502560790000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.497439210000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.583913510000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.416086490000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 63    coordinates: [  0.750000000000000,  0.250000000000000,  0.166086490000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 64    coordinates: [  0.750000000000000,  0.250000000000000,  0.333913510000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 65    coordinates: [  0.500000000000000,  0.500000000000000,  0.247439210000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.252560790000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.502560790000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 68    coordinates: [  0.250000000000000,  0.250000000000000,  0.497439210000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 69    coordinates: [  0.500000000000000,  0.500000000000000,  0.583913510000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 70    coordinates: [  0.500000000000000,  0.500000000000000,  0.416086490000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.166086490000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 72    coordinates: [  0.250000000000000,  0.750000000000000,  0.333913510000000 ]    mass: 167.259000    reduced_to: 56  - symbol: Er # 73    coordinates: [  0.500000000000000,  0.000000000000000,  0.747439210000000 ]    mass: 167.259000    reduced_to: 49  - symbol: Er # 74    coordinates: [  0.500000000000000,  0.500000000000000,  0.752560790000000 ]    mass: 167.259000    reduced_to: 50  - symbol: Er # 75    coordinates: [  0.250000000000000,  0.250000000000000,  0.002560790000000 ]    mass: 167.259000    reduced_to: 51  - symbol: Er # 76    coordinates: [  0.250000000000000,  0.750000000000000,  0.997439210000000 ]    mass: 167.259000    reduced_to: 52  - symbol: Er # 77    coordinates: [  0.500000000000000,  0.000000000000000,  0.083913510000000 ]    mass: 167.259000    reduced_to: 53  - symbol: Er # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.916086490000000 ]    mass: 167.259000    reduced_to: 54  - symbol: Er # 79    coordinates: [  0.250000000000000,  0.250000000000000,  0.666086490000000 ]    mass: 167.259000    reduced_to: 55  - symbol: Er # 80    coordinates: [  0.250000000000000,  0.250000000000000,  0.833913510000000 ]    mass: 167.259000    reduced_to: 56supercell:  lattice:  - [     8.058680230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.243750250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.894829160000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.493445370000000,  0.751167320000000,  0.081641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.993445370000000,  0.748832680000000,  0.918358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.506554630000000,  0.751167320000000,  0.918358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.006554630000000,  0.748832680000000,  0.081641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.256554630000000,  0.498832680000000,  0.668358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.756554630000000,  0.501167320000000,  0.831641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.243445370000000,  0.498832680000000,  0.831641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.743445370000000,  0.501167320000000,  0.668358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.005380760000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.994619240000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.744619240000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.755380760000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.493445370000000,  0.251167320000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 14    coordinates: [  0.993445370000000,  0.248832680000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 15    coordinates: [  0.506554630000000,  0.251167320000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 16    coordinates: [  0.006554630000000,  0.248832680000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 17    coordinates: [  0.256554630000000,  0.998832680000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 18    coordinates: [  0.756554630000000,  0.001167320000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 19    coordinates: [  0.243445370000000,  0.998832680000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 20    coordinates: [  0.743445370000000,  0.001167320000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 21    coordinates: [  0.005380760000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 22    coordinates: [  0.994619240000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 23    coordinates: [  0.744619240000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 24    coordinates: [  0.755380760000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 25    coordinates: [  0.993445370000000,  0.751167320000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.493445370000000,  0.748832680000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 27    coordinates: [  0.006554630000000,  0.751167320000000,  0.418358720000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 28    coordinates: [  0.506554630000000,  0.748832680000000,  0.581641280000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.756554630000000,  0.498832680000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.256554630000000,  0.501167320000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 31    coordinates: [  0.743445370000000,  0.498832680000000,  0.331641280000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.243445370000000,  0.501167320000000,  0.168358720000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 33    coordinates: [  0.505380760000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 34    coordinates: [  0.494619240000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 10  - 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