# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d3e665e-2fcd-44ff-a861-7edd1eb88676/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 Rb2Cu2SnS4 / Ibam (72) / materials id 18006](https://mdr.nims.go.jp/datasets/f03783eb-f384-41d7-bb21-e21d2d679e37)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"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,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.678351715000000,     5.771389295000000,     6.819171840000000 ] # a  - [     2.678351715000000,    -5.771389295000000,     6.819171840000000 ] # b  - [     2.678351715000000,     5.771389295000000,    -6.819171840000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.984855840000000,  0.585406990000000,  0.866329730000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.515144160000000,  0.381473890000000,  0.600551150000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.780922740000000,  0.914593010000000,  0.399448850000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.719077260000000,  0.118526110000000,  0.133670270000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.015144160000000,  0.414593010000000,  0.133670270000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.484855840000000,  0.618526110000000,  0.399448850000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.280922740000000,  0.881473890000000,  0.866329730000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.219077260000000,  0.085406990000000,  0.600551150000000 ]    mass: 32.065000  - symbol: Cu # 9    coordinates: [  0.479339960000000,  0.250000000000000,  0.229339960000000 ]    mass: 63.546000  - symbol: Cu # 10    coordinates: [  0.020660040000000,  0.250000000000000,  0.770660040000000 ]    mass: 63.546000  - symbol: Cu # 11    coordinates: [  0.520660040000000,  0.750000000000000,  0.770660040000000 ]    mass: 63.546000  - symbol: Cu # 12    coordinates: [  0.979339960000000,  0.750000000000000,  0.229339960000000 ]    mass: 63.546000  - symbol: Rb # 13    coordinates: [  0.375750390000000,  0.730580310000000,  0.106330700000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.124249610000000,  0.230580310000000,  0.354829920000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.875750390000000,  0.769419690000000,  0.645170080000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.624249610000000,  0.269419690000000,  0.893669300000000 ]    mass: 85.467800  - symbol: Sn # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 118.710000  - symbol: Sn # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 118.710000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.086634252940305,     0.073322686644600 ] # a*  - [     0.186681979517391,     0.000000000000000,     0.073322686644600 ] # b*  - [     0.186681979517391,     0.086634252940305,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.356703430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.542778589999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.638343680000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.733440440000000,  0.132889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.733440440000000,  0.867110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.266559560000000,  0.132889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.266559560000000,  0.867110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.266559560000000,  0.867110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.266559560000000,  0.132889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.733440440000000,  0.132889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.733440440000000,  0.867110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.233440440000000,  0.632889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.233440440000000,  0.367110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.766559560000000,  0.632889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.766559560000000,  0.367110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.766559560000000,  0.367110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.766559560000000,  0.632889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.233440440000000,  0.632889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.233440440000000,  0.367110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cu # 17    coordinates: [  0.000000000000000,  0.229339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.000000000000000,  0.770660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.000000000000000,  0.770660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 20    coordinates: [  0.000000000000000,  0.229339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 20  - symbol: Cu # 21    coordinates: [  0.500000000000000,  0.729339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 22    coordinates: [  0.500000000000000,  0.270660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 23    coordinates: [  0.500000000000000,  0.270660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 19  - symbol: Cu # 24    coordinates: [  0.500000000000000,  0.729339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 20  - symbol: Rb # 25    coordinates: [  0.230580310000000,  0.875750390000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.730580310000000,  0.624249610000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.269419690000000,  0.375750390000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 28    coordinates: [  0.769419690000000,  0.124249610000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Rb # 29    coordinates: [  0.730580310000000,  0.375750390000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.230580310000000,  0.124249610000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 31    coordinates: [  0.769419690000000,  0.875750390000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 27  - symbol: Rb # 32    coordinates: [  0.269419690000000,  0.624249610000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 28  - symbol: Sn # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 34  - symbol: Sn # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 118.710000    reduced_to: 33  - symbol: Sn # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 118.710000    reduced_to: 34supercell:  lattice:  - [    16.070110289999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.542778589999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.638343680000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.244480146666667,  0.132889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.577813480000000,  0.132889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.911146813333333,  0.132889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.244480146666667,  0.867110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.577813480000000,  0.867110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 6    coordinates: [  0.911146813333333,  0.867110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 7    coordinates: [  0.088853186666667,  0.132889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.422186520000000,  0.132889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.755519853333333,  0.132889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.088853186666667,  0.867110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.422186520000000,  0.867110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.755519853333333,  0.867110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.088853186666667,  0.867110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.422186520000000,  0.867110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.755519853333333,  0.867110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.088853186666667,  0.132889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.422186520000000,  0.132889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 18    coordinates: [  0.755519853333333,  0.132889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 19    coordinates: [  0.244480146666667,  0.132889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.577813480000000,  0.132889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.911146813333333,  0.132889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.244480146666667,  0.867110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.577813480000000,  0.867110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 24    coordinates: [  0.911146813333333,  0.867110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 25    coordinates: [  0.077813480000000,  0.632889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.411146813333333,  0.632889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.744480146666667,  0.632889290000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.077813480000000,  0.367110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.411146813333333,  0.367110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 30    coordinates: [  0.744480146666667,  0.367110710000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 31    coordinates: [  0.255519853333333,  0.632889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.588853186666667,  0.632889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 33    coordinates: [  0.922186520000000,  0.632889290000000,  0.148033450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 34    coordinates: [  0.255519853333333,  0.367110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.588853186666667,  0.367110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.922186520000000,  0.367110710000000,  0.351966550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.255519853333333,  0.367110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.588853186666667,  0.367110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 39    coordinates: [  0.922186520000000,  0.367110710000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 40    coordinates: [  0.255519853333333,  0.632889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 41    coordinates: [  0.588853186666667,  0.632889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 42    coordinates: [  0.922186520000000,  0.632889290000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 43    coordinates: [  0.077813480000000,  0.632889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.411146813333333,  0.632889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 45    coordinates: [  0.744480146666667,  0.632889290000000,  0.648033450000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 46    coordinates: [  0.077813480000000,  0.367110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.411146813333333,  0.367110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 48    coordinates: [  0.744480146666667,  0.367110710000000,  0.851966550000000 ]    mass: 32.065000    reduced_to: 22  - symbol: Cu # 49    coordinates: [  0.000000000000000,  0.229339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 50    coordinates: [  0.333333333333333,  0.229339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 51    coordinates: [  0.666666666666667,  0.229339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 52    coordinates: [  0.000000000000000,  0.770660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 52  - symbol: Cu # 53    coordinates: [  0.333333333333333,  0.770660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 52  - symbol: Cu # 54    coordinates: [  0.666666666666667,  0.770660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 52  - symbol: Cu # 55    coordinates: [  0.000000000000000,  0.770660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 56    coordinates: [  0.333333333333333,  0.770660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 57    coordinates: [  0.666666666666667,  0.770660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 58    coordinates: [  0.000000000000000,  0.229339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 58  - symbol: Cu # 59    coordinates: [  0.333333333333333,  0.229339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 58  - symbol: Cu # 60    coordinates: [  0.666666666666667,  0.229339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 58  - symbol: Cu # 61    coordinates: [  0.166666666666667,  0.729339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 62    coordinates: [  0.500000000000000,  0.729339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 63    coordinates: [  0.833333333333333,  0.729339960000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 49  - symbol: Cu # 64    coordinates: [  0.166666666666667,  0.270660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 52  - symbol: Cu # 65    coordinates: [  0.500000000000000,  0.270660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 52  - symbol: Cu # 66    coordinates: [  0.833333333333333,  0.270660040000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 52  - symbol: Cu # 67    coordinates: [  0.166666666666667,  0.270660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 68    coordinates: [  0.500000000000000,  0.270660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 69    coordinates: [  0.833333333333333,  0.270660040000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 55  - symbol: Cu # 70    coordinates: [  0.166666666666667,  0.729339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 58  - symbol: Cu # 71    coordinates: [  0.500000000000000,  0.729339960000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 58  - 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