# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/801df89f-fd4a-4829-abdf-4c2530c6b23e/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 Dy2S3 / I-42d (122) / materials id 32826](https://mdr.nims.go.jp/datasets/93b44e34-3713-45f7-8c4a-0defe60c3335)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.088734405000000,     4.088734405000000,    12.250219650000000 ] # a  - [     4.088734405000000,    -4.088734405000000,    12.250219650000000 ] # b  - [     4.088734405000000,     4.088734405000000,   -12.250219650000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.202708810000000,  0.324749760000000,  0.606120770000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.416021010000000,  0.916021010000000,  0.500000000000000 ]    mass: 162.500000  - symbol: Dy # 3    coordinates: [  0.992881140000000,  0.625000000000000,  0.867881140000000 ]    mass: 162.500000  - symbol: Dy # 4    coordinates: [  0.031371010000000,  0.925250240000000,  0.377959050000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.333978990000000,  0.333978990000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 6    coordinates: [  0.757118860000000,  0.125000000000000,  0.132118860000000 ]    mass: 162.500000  - symbol: Dy # 7    coordinates: [  0.547291190000000,  0.653411960000000,  0.622040950000000 ]    mass: 162.500000  - symbol: Dy # 8    coordinates: [  0.346588040000000,  0.968628990000000,  0.893879230000000 ]    mass: 162.500000  - symbol: Dy # 9    coordinates: [  0.375000000000000,  0.242881140000000,  0.367881140000000 ]    mass: 162.500000  - symbol: Dy # 10    coordinates: [  0.666021010000000,  0.666021010000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 11    coordinates: [  0.875000000000000,  0.007118860000000,  0.632118860000000 ]    mass: 162.500000  - symbol: Dy # 12    coordinates: [  0.074749760000000,  0.452708810000000,  0.106120770000000 ]    mass: 162.500000  - symbol: Dy # 13    coordinates: [  0.083978990000000,  0.583978990000000,  0.500000000000000 ]    mass: 162.500000  - symbol: Dy # 14    coordinates: [  0.675250240000000,  0.281371010000000,  0.877959050000000 ]    mass: 162.500000  - symbol: Dy # 15    coordinates: [  0.718628990000000,  0.596588040000000,  0.393879230000000 ]    mass: 162.500000  - symbol: Dy # 16    coordinates: [  0.403411960000000,  0.797291190000000,  0.122040950000000 ]    mass: 162.500000  - symbol: S  # 17    coordinates: [  0.504081610000000,  0.256963620000000,  0.894185910000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.714143390000000,  0.822885820000000,  0.746291490000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.362777710000000,  0.609895700000000,  0.105814090000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.245918390000000,  0.640104300000000,  0.252882010000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.387222290000000,  0.993036380000000,  0.747117990000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.673405670000000,  0.427114180000000,  0.391257570000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.076594330000000,  0.967851900000000,  0.253708510000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.845551350000000,  0.592980920000000,  0.906078750000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.035856610000000,  0.282148100000000,  0.608742430000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.060527400000000,  0.154448650000000,  0.747429570000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.686902170000000,  0.939472600000000,  0.093921250000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.572885820000000,  0.964143390000000,  0.246291490000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.717851900000000,  0.326594330000000,  0.753708510000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.006963620000000,  0.754081610000000,  0.394185910000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.407019080000000,  0.313097830000000,  0.252570430000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.177114180000000,  0.923405670000000,  0.891257570000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.359895700000000,  0.612777710000000,  0.605814090000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.390104300000000,  0.495918390000000,  0.752882010000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.032148100000000,  0.285856610000000,  0.108742430000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.904448650000000,  0.310527400000000,  0.247429570000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.063097830000000,  0.657019080000000,  0.752570430000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.743036380000000,  0.637222290000000,  0.247117990000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.342980920000000,  0.095551350000000,  0.406078750000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.689472600000000,  0.936902170000000,  0.593921250000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.122287228876633,     0.040815594682010 ] # a*  - [     0.122287228876633,     0.000000000000000,     0.040815594682010 ] # b*  - [     0.122287228876633,     0.122287228876633,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.177468810000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.177468810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.500439300000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.864080860000000,  0.742039910000000,  0.460668900000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.916021010000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.750000000000000,  0.117881140000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.135919140000000,  0.242039910000000,  0.789331100000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.833978990000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.250000000000000,  0.882118860000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Dy # 7    coordinates: [  0.864080860000000,  0.757960090000000,  0.789331100000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.257960090000000,  0.635919140000000,  0.710668900000000 ]    mass: 162.500000    reduced_to: 8  - symbol: Dy # 9    coordinates: [  0.617881140000000,  0.750000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.666021010000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 11    coordinates: [  0.382118860000000,  0.250000000000000,  0.625000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 12    coordinates: [  0.742039910000000,  0.364080860000000,  0.710668900000000 ]    mass: 162.500000    reduced_to: 12  - symbol: Dy # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.583978990000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 14    coordinates: [  0.742039910000000,  0.135919140000000,  0.539331100000000 ]    mass: 162.500000    reduced_to: 14  - symbol: Dy # 15    coordinates: [  0.135919140000000,  0.257960090000000,  0.460668900000000 ]    mass: 162.500000    reduced_to: 15  - symbol: Dy # 16    coordinates: [  0.257960090000000,  0.864080860000000,  0.539331100000000 ]    mass: 162.500000    reduced_to: 16  - symbol: Dy # 17    coordinates: [  0.364080860000000,  0.242039910000000,  0.960668900000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.416021010000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 19    coordinates: [  0.250000000000000,  0.617881140000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 20    coordinates: [  0.635919140000000,  0.742039910000000,  0.289331100000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.333978990000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 22    coordinates: [  0.750000000000000,  0.382118860000000,  0.375000000000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Dy # 23    coordinates: [  0.364080860000000,  0.257960090000000,  0.289331100000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 24    coordinates: [  0.757960090000000,  0.135919140000000,  0.210668900000000 ]    mass: 162.500000    reduced_to: 8  - symbol: Dy # 25    coordinates: [  0.117881140000000,  0.250000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.166021010000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 27    coordinates: [  0.882118860000000,  0.750000000000000,  0.125000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 28    coordinates: [  0.242039910000000,  0.864080860000000,  0.210668900000000 ]    mass: 162.500000    reduced_to: 12  - symbol: Dy # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.083978990000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 30    coordinates: [  0.242039910000000,  0.635919140000000,  0.039331100000000 ]    mass: 162.500000    reduced_to: 14  - symbol: Dy # 31    coordinates: [  0.635919140000000,  0.757960090000000,  0.960668900000000 ]    mass: 162.500000    reduced_to: 15  - symbol: Dy # 32    coordinates: [  0.757960090000000,  0.364080860000000,  0.039331100000000 ]    mass: 162.500000    reduced_to: 16  - symbol: S  # 33    coordinates: [  0.323533960000000,  0.570651950000000,  0.933429660000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.927516960000000,  0.818774530000000,  0.895368860000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.676466040000000,  0.429348050000000,  0.933429660000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.823533960000000,  0.429348050000000,  0.816570340000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.176466040000000,  0.570651950000000,  0.816570340000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.572483040000000,  0.818774530000000,  0.854631140000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.072483040000000,  0.181225470000000,  0.895368860000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.826754160000000,  0.079324590000000,  0.766226760000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.427516960000000,  0.181225470000000,  0.854631140000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.420675410000000,  0.326754160000000,  0.733773240000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.173245840000000,  0.920675410000000,  0.766226760000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.318774530000000,  0.927516960000000,  0.645368860000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.681225470000000,  0.072483040000000,  0.645368860000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.070651950000000,  0.323533960000000,  0.683429660000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.579324590000000,  0.673245840000000,  0.733773240000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.318774530000000,  0.572483040000000,  0.604631140000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.929348050000000,  0.676466040000000,  0.683429660000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.929348050000000,  0.823533960000000,  0.566570340000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.681225470000000,  0.427516960000000,  0.604631140000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.826754160000000,  0.420675410000000,  0.483773240000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.173245840000000,  0.579324590000000,  0.483773240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.070651950000000,  0.176466040000000,  0.566570340000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.579324590000000,  0.826754160000000,  0.516226760000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.420675410000000,  0.173245840000000,  0.516226760000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.823533960000000,  0.070651950000000,  0.433429660000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 58    coordinates: [  0.427516960000000,  0.318774530000000,  0.395368860000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 59    coordinates: [  0.176466040000000,  0.929348050000000,  0.433429660000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 60    coordinates: [  0.323533960000000,  0.929348050000000,  0.316570340000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 61    coordinates: [  0.676466040000000,  0.070651950000000,  0.316570340000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.072483040000000,  0.318774530000000,  0.354631140000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 63    coordinates: [  0.572483040000000,  0.681225470000000,  0.395368860000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 64    coordinates: [  0.326754160000000,  0.579324590000000,  0.266226760000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 65    coordinates: [  0.927516960000000,  0.681225470000000,  0.354631140000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 66    coordinates: [  0.920675410000000,  0.826754160000000,  0.233773240000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 67    coordinates: [  0.673245840000000,  0.420675410000000,  0.266226760000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 68    coordinates: [  0.818774530000000,  0.427516960000000,  0.145368860000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 69    coordinates: [  0.181225470000000,  0.572483040000000,  0.145368860000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 70    coordinates: [  0.570651950000000,  0.823533960000000,  0.183429660000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 71    coordinates: [  0.079324590000000,  0.173245840000000,  0.233773240000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 72    coordinates: [  0.818774530000000,  0.072483040000000,  0.104631140000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 73    coordinates: [  0.429348050000000,  0.176466040000000,  0.183429660000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 74    coordinates: [  0.429348050000000,  0.323533960000000,  0.066570340000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 75    coordinates: [  0.181225470000000,  0.927516960000000,  0.104631140000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 76    coordinates: [  0.326754160000000,  0.920675410000000,  0.983773240000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 77    coordinates: [  0.673245840000000,  0.079324590000000,  0.983773240000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 78    coordinates: [  0.570651950000000,  0.676466040000000,  0.066570340000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 79    coordinates: [  0.079324590000000,  0.326754160000000,  0.016226760000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 80    coordinates: [  0.920675410000000,  0.673245840000000,  0.016226760000000 ]    mass: 32.065000    reduced_to: 56supercell:  lattice:  - [     8.177468810000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.177468810000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.500439300000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.864080860000000,  0.742039910000000,  0.460668900000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.916021010000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.750000000000000,  0.117881140000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.135919140000000,  0.242039910000000,  0.789331100000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.833978990000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.250000000000000,  0.882118860000000,  0.875000000000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Dy # 7    coordinates: [  0.864080860000000,  0.757960090000000,  0.789331100000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.257960090000000,  0.635919140000000,  0.710668900000000 ]    mass: 162.500000    reduced_to: 8  - 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