# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a3cbab1-8a8e-4d4f-9cd0-82fe24ab3323/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 CdSeO3 / P2_1/c (14) / materials id 559203](https://mdr.nims.go.jp/datasets/15aed4c5-48ff-4deb-8cb7-98ecc0b89c26)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.749125770000000,     0.000000000000000,    -0.030449770000000 ] # a  - [     0.000000000000000,    12.969994150000000,     0.000000000000000 ] # b  - [    -1.717404620000000,     0.000000000000000,     8.479568860000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.380845710000000,  0.244927810000000,  0.850161150000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.814794460000000,  0.424154920000000,  0.110902690000000 ]    mass: 112.411000  - symbol: Cd # 3    coordinates: [  0.619154290000000,  0.744927810000000,  0.649838850000000 ]    mass: 112.411000  - symbol: Cd # 4    coordinates: [  0.185205540000000,  0.924154920000000,  0.389097310000000 ]    mass: 112.411000  - symbol: Cd # 5    coordinates: [  0.619154290000000,  0.755072190000000,  0.149838850000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.814794460000000,  0.075845080000000,  0.610902690000000 ]    mass: 112.411000  - symbol: Cd # 7    coordinates: [  0.380845710000000,  0.255072190000000,  0.350161150000000 ]    mass: 112.411000  - symbol: Cd # 8    coordinates: [  0.185205540000000,  0.575845080000000,  0.889097310000000 ]    mass: 112.411000  - symbol: Se # 9    coordinates: [  0.581868590000000,  0.025584150000000,  0.231120130000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.027236260000000,  0.669472300000000,  0.484129400000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.581868590000000,  0.474415850000000,  0.731120130000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.972763740000000,  0.169472300000000,  0.015870600000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.027236260000000,  0.830527700000000,  0.984129400000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.418131410000000,  0.525584150000000,  0.268879870000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.418131410000000,  0.974415850000000,  0.768879870000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.972763740000000,  0.330527700000000,  0.515870600000000 ]    mass: 78.960000  - symbol: O  # 17    coordinates: [  0.963916890000000,  0.650727940000000,  0.668067250000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.239561980000000,  0.765814690000000,  0.508684320000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.842282710000000,  0.018626280000000,  0.367509350000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.036083110000000,  0.150727940000000,  0.831932750000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.842282710000000,  0.481373720000000,  0.867509350000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.454385590000000,  0.595196880000000,  0.721656400000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.157717290000000,  0.981373720000000,  0.632490650000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.400625590000000,  0.421457930000000,  0.847276920000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.157717290000000,  0.518626280000000,  0.132490650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.232454570000000,  0.236555490000000,  0.084481850000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.232454570000000,  0.263444510000000,  0.584481850000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.760438020000000,  0.265814690000000,  0.991315680000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.760438020000000,  0.234185310000000,  0.491315680000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.400625590000000,  0.078542070000000,  0.347276920000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.545614410000000,  0.404803120000000,  0.278343600000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.454385590000000,  0.904803120000000,  0.221656400000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.545614410000000,  0.095196880000000,  0.778343600000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.599374410000000,  0.578542070000000,  0.152723080000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.767545430000000,  0.763444510000000,  0.915518150000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.239561980000000,  0.734185310000000,  0.008684320000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.963916890000000,  0.849272060000000,  0.168067250000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.036083110000000,  0.349272060000000,  0.331932750000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.767545430000000,  0.736555490000000,  0.415518150000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.599374410000000,  0.921457930000000,  0.652723080000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174126275690637,     0.000000000000000,     0.035266565467161 ] # a*  - [     0.000000000000000,     0.077101037088748,     0.000000000000000 ] # b*  - [     0.000625280027001,     0.000000000000000,     0.118057164855333 ] # c*unit_cell:  lattice:  - [     5.749125770000000,     0.000000000000000,    -0.030449770000000 ] # a  - [     0.000000000000000,    12.969994150000000,     0.000000000000000 ] # b  - [    -1.717404620000000,     0.000000000000000,     8.479568860000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.380845710000000,  0.244927810000000,  0.850161150000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.814794460000000,  0.424154920000000,  0.110902690000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.619154290000000,  0.744927810000000,  0.649838850000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.185205540000000,  0.924154920000000,  0.389097310000000 ]    mass: 112.411000    reduced_to: 4  - symbol: Cd # 5    coordinates: [  0.619154290000000,  0.755072190000000,  0.149838850000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.814794460000000,  0.075845080000000,  0.610902690000000 ]    mass: 112.411000    reduced_to: 6  - symbol: Cd # 7    coordinates: [  0.380845710000000,  0.255072190000000,  0.350161150000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.185205540000000,  0.575845080000000,  0.889097310000000 ]    mass: 112.411000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.581868590000000,  0.025584150000000,  0.231120130000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.027236260000000,  0.669472300000000,  0.484129400000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.581868590000000,  0.474415850000000,  0.731120130000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.972763740000000,  0.169472300000000,  0.015870600000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.027236260000000,  0.830527700000000,  0.984129400000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.418131410000000,  0.525584150000000,  0.268879870000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.418131410000000,  0.974415850000000,  0.768879870000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.972763740000000,  0.330527700000000,  0.515870600000000 ]    mass: 78.960000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.963916890000000,  0.650727940000000,  0.668067250000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.239561980000000,  0.765814690000000,  0.508684320000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.842282710000000,  0.018626280000000,  0.367509350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.036083110000000,  0.150727940000000,  0.831932750000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.842282710000000,  0.481373720000000,  0.867509350000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.454385590000000,  0.595196880000000,  0.721656400000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.157717290000000,  0.981373720000000,  0.632490650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.400625590000000,  0.421457930000000,  0.847276920000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.157717290000000,  0.518626280000000,  0.132490650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.232454570000000,  0.236555490000000,  0.084481850000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.232454570000000,  0.263444510000000,  0.584481850000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.760438020000000,  0.265814690000000,  0.991315680000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.760438020000000,  0.234185310000000,  0.491315680000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.400625590000000,  0.078542070000000,  0.347276920000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.545614410000000,  0.404803120000000,  0.278343600000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.454385590000000,  0.904803120000000,  0.221656400000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.545614410000000,  0.095196880000000,  0.778343600000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.599374410000000,  0.578542070000000,  0.152723080000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.767545430000000,  0.763444510000000,  0.915518150000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.239561980000000,  0.734185310000000,  0.008684320000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.963916890000000,  0.849272060000000,  0.168067250000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.036083110000000,  0.349272060000000,  0.331932750000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.767545430000000,  0.736555490000000,  0.415518150000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.599374410000000,  0.921457930000000,  0.652723080000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.498251540000000,     0.000000000000000,    -0.060899540000000 ] # a  - [     0.000000000000000,    12.969994150000000,     0.000000000000000 ] # b  - [    -1.717404620000000,     0.000000000000000,     8.479568860000001 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.190422855000000,  0.244927810000000,  0.850161150000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.690422855000000,  0.244927810000000,  0.850161150000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 3    coordinates: [  0.407397230000000,  0.424154920000000,  0.110902690000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 4    coordinates: [  0.907397230000000,  0.424154920000000,  0.110902690000000 ]    mass: 112.411000    reduced_to: 3  - symbol: Cd # 5    coordinates: [  0.309577145000000,  0.744927810000000,  0.649838850000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 6    coordinates: [  0.809577145000000,  0.744927810000000,  0.649838850000000 ]    mass: 112.411000    reduced_to: 5  - symbol: Cd # 7    coordinates: [  0.092602770000000,  0.924154920000000,  0.389097310000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 8    coordinates: [  0.592602770000000,  0.924154920000000,  0.389097310000000 ]    mass: 112.411000    reduced_to: 7  - symbol: Cd # 9    coordinates: [  0.309577145000000,  0.755072190000000,  0.149838850000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.809577145000000,  0.755072190000000,  0.149838850000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 11    coordinates: [  0.407397230000000,  0.075845080000000,  0.610902690000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 12    coordinates: [  0.907397230000000,  0.075845080000000,  0.610902690000000 ]    mass: 112.411000    reduced_to: 11  - symbol: Cd # 13    coordinates: [  0.190422855000000,  0.255072190000000,  0.350161150000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.690422855000000,  0.255072190000000,  0.350161150000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 15    coordinates: [  0.092602770000000,  0.575845080000000,  0.889097310000000 ]    mass: 112.411000    reduced_to: 15  - symbol: Cd # 16    coordinates: [  0.592602770000000,  0.575845080000000,  0.889097310000000 ]    mass: 112.411000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.290934295000000,  0.025584150000000,  0.231120130000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.790934295000000,  0.025584150000000,  0.231120130000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.013618130000000,  0.669472300000000,  0.484129400000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.513618130000000,  0.669472300000000,  0.484129400000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.290934295000000,  0.474415850000000,  0.731120130000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.790934295000000,  0.474415850000000,  0.731120130000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.486381870000000,  0.169472300000000,  0.015870600000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.986381870000000,  0.169472300000000,  0.015870600000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.013618130000000,  0.830527700000000,  0.984129400000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.513618130000000,  0.830527700000000,  0.984129400000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.209065705000000,  0.525584150000000,  0.268879870000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.709065705000000,  0.525584150000000,  0.268879870000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.209065705000000,  0.974415850000000,  0.768879870000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.709065705000000,  0.974415850000000,  0.768879870000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.486381870000000,  0.330527700000000,  0.515870600000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.986381870000000,  0.330527700000000,  0.515870600000000 ]    mass: 78.960000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.481958445000000,  0.650727940000000,  0.668067250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.981958445000000,  0.650727940000000,  0.668067250000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.119780990000000,  0.765814690000000,  0.508684320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.619780990000000,  0.765814690000000,  0.508684320000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.421141355000000,  0.018626280000000,  0.367509350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.921141355000000,  0.018626280000000,  0.367509350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.018041555000000,  0.150727940000000,  0.831932750000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.518041555000000,  0.150727940000000,  0.831932750000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.421141355000000,  0.481373720000000,  0.867509350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.921141355000000,  0.481373720000000,  0.867509350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.227192795000000,  0.595196880000000,  0.721656400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.727192795000000,  0.595196880000000,  0.721656400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.078858645000000,  0.981373720000000,  0.632490650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.578858645000000,  0.981373720000000,  0.632490650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.200312795000000,  0.421457930000000,  0.847276920000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.700312795000000,  0.421457930000000,  0.847276920000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.078858645000000,  0.518626280000000,  0.132490650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.578858645000000,  0.518626280000000,  0.132490650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.116227285000000,  0.236555490000000,  0.084481850000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.616227285000000,  0.236555490000000,  0.084481850000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.116227285000000,  0.263444510000000,  0.584481850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.616227285000000,  0.263444510000000,  0.584481850000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.380219010000000,  0.265814690000000,  0.991315680000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.880219010000000,  0.265814690000000,  0.991315680000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.380219010000000,  0.234185310000000,  0.491315680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.880219010000000,  0.234185310000000,  0.491315680000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.200312795000000,  0.078542070000000,  0.347276920000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.700312795000000,  0.078542070000000,  0.347276920000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.272807205000000,  0.404803120000000,  0.278343600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.772807205000000,  0.404803120000000,  0.278343600000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.227192795000000,  0.904803120000000,  0.221656400000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.727192795000000,  0.904803120000000,  0.221656400000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.272807205000000,  0.095196880000000,  0.778343600000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.772807205000000,  0.095196880000000,  0.778343600000000 ]    mass: 15.999400    reduced_to: 65  - 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