# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eb90fd44-b4cc-489d-8866-00b561ad950f/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 Rb2Pd3Se4 / Fddd (70) / materials id 14340](https://mdr.nims.go.jp/datasets/f7e1360d-6650-48f8-908e-8633bc54194b)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.531542615000000,    13.388316605000000 ] # a  - [     3.172623920000000,     0.000000000000000,    13.388316605000000 ] # b  - [     3.172623920000000,     5.531542615000000,     0.000000000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.102475110000000,  0.776075650000000,  0.229760090000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.473924350000000,  0.147524890000000,  0.358310850000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.020239910000000,  0.358310850000000,  0.147524890000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.358310850000000,  0.020239910000000,  0.473924350000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.891689150000000,  0.229760090000000,  0.776075650000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.229760090000000,  0.891689150000000,  0.102475110000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.776075650000000,  0.102475110000000,  0.891689150000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.147524890000000,  0.473924350000000,  0.020239910000000 ]    mass: 78.960000  - symbol: Rb # 9    coordinates: [  0.425675820000000,  0.425675820000000,  0.574324180000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.675675820000000,  0.675675820000000,  0.824324180000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.824324180000000,  0.824324180000000,  0.675675820000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.574324180000000,  0.574324180000000,  0.425675820000000 ]    mass: 85.467800  - symbol: Pd # 13    coordinates: [  0.249499440000000,  0.249499440000000,  0.750500560000000 ]    mass: 106.420000  - symbol: Pd # 14    coordinates: [  0.499499440000000,  0.499499440000000,  0.000500560000000 ]    mass: 106.420000  - symbol: Pd # 15    coordinates: [  0.000500560000000,  0.000500560000000,  0.499499440000000 ]    mass: 106.420000  - symbol: Pd # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000  - symbol: Pd # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000  - symbol: Pd # 18    coordinates: [  0.750500560000000,  0.750500560000000,  0.249499440000000 ]    mass: 106.420000  reciprocal_lattice: # without 2pi  - [    -0.157598257028838,     0.090390698363986,     0.037345994627381 ] # a*  - [     0.157598257028838,    -0.090390698363986,     0.037345994627381 ] # b*  - [     0.157598257028838,     0.090390698363986,    -0.037345994627381 ] # c*unit_cell:  lattice:  - [     6.345247840000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.063085230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.776633210000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.502917870000000,  0.166117600000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.752917870000000,  0.416117600000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.252917870000000,  0.583882400000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.747082130000000,  0.416117600000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.002917870000000,  0.333882400000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.497082130000000,  0.166117600000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.997082130000000,  0.333882400000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.247082130000000,  0.583882400000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.502917870000000,  0.666117600000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.752917870000000,  0.916117600000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 11    coordinates: [  0.252917870000000,  0.083882400000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 12    coordinates: [  0.747082130000000,  0.916117600000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.002917870000000,  0.833882400000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 14    coordinates: [  0.497082130000000,  0.666117600000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 15    coordinates: [  0.997082130000000,  0.833882400000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 16    coordinates: [  0.247082130000000,  0.083882400000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 17    coordinates: [  0.002917870000000,  0.166117600000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.252917870000000,  0.416117600000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 19    coordinates: [  0.752917870000000,  0.583882400000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.247082130000000,  0.416117600000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 21    coordinates: [  0.502917870000000,  0.333882400000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.997082130000000,  0.166117600000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 23    coordinates: [  0.497082130000000,  0.333882400000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.747082130000000,  0.583882400000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 25    coordinates: [  0.002917870000000,  0.666117600000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.252917870000000,  0.916117600000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 27    coordinates: [  0.752917870000000,  0.083882400000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 28    coordinates: [  0.247082130000000,  0.916117600000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.502917870000000,  0.833882400000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.997082130000000,  0.666117600000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 31    coordinates: [  0.497082130000000,  0.833882400000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.747082130000000,  0.083882400000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Rb # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.425675820000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.675675820000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.824324180000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.574324180000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.925675820000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.175675820000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.324324180000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.074324180000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.925675820000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.175675820000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.324324180000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.074324180000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.425675820000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.675675820000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.824324180000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.574324180000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Pd # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.749499440000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.499499440000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.500500560000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 53    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 54    coordinates: [  0.500000000000000,  0.500000000000000,  0.750500560000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.249499440000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 56    coordinates: [  0.250000000000000,  0.750000000000000,  0.999499440000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 57    coordinates: [  0.750000000000000,  0.750000000000000,  0.000500560000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 60    coordinates: [  0.500000000000000,  0.000000000000000,  0.250500560000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.249499440000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.999499440000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 63    coordinates: [  0.250000000000000,  0.250000000000000,  0.000500560000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 64    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 66    coordinates: [  0.000000000000000,  0.500000000000000,  0.250500560000000 ]    mass: 106.420000    reduced_to: 54  - symbol: Pd # 67    coordinates: [  0.500000000000000,  0.000000000000000,  0.749499440000000 ]    mass: 106.420000    reduced_to: 49  - symbol: Pd # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.499499440000000 ]    mass: 106.420000    reduced_to: 50  - symbol: Pd # 69    coordinates: [  0.250000000000000,  0.750000000000000,  0.500500560000000 ]    mass: 106.420000    reduced_to: 51  - symbol: Pd # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 52  - symbol: Pd # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 106.420000    reduced_to: 53  - symbol: Pd # 72    coordinates: [  0.000000000000000,  0.000000000000000,  0.750500560000000 ]    mass: 106.420000    reduced_to: 54supercell:  lattice:  - [    12.690495680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.063085230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.776633210000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.251458935000000,  0.166117600000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.751458935000000,  0.166117600000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.376458935000000,  0.416117600000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.876458935000000,  0.416117600000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 5    coordinates: [  0.126458935000000,  0.583882400000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.626458935000000,  0.583882400000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.373541065000000,  0.416117600000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.873541065000000,  0.416117600000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 9    coordinates: [  0.001458935000000,  0.333882400000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.501458935000000,  0.333882400000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.248541065000000,  0.166117600000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.748541065000000,  0.166117600000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 13    coordinates: [  0.498541065000000,  0.333882400000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.998541065000000,  0.333882400000000,  0.439275380000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.123541065000000,  0.583882400000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.623541065000000,  0.583882400000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.251458935000000,  0.666117600000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.751458935000000,  0.666117600000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 19    coordinates: [  0.376458935000000,  0.916117600000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.876458935000000,  0.916117600000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 21    coordinates: [  0.126458935000000,  0.083882400000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.626458935000000,  0.083882400000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 23    coordinates: [  0.373541065000000,  0.916117600000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.873541065000000,  0.916117600000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 25    coordinates: [  0.001458935000000,  0.833882400000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 26    coordinates: [  0.501458935000000,  0.833882400000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 27    coordinates: [  0.248541065000000,  0.666117600000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 28    coordinates: [  0.748541065000000,  0.666117600000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 29    coordinates: [  0.498541065000000,  0.833882400000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 30    coordinates: [  0.998541065000000,  0.833882400000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 31    coordinates: [  0.123541065000000,  0.083882400000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 32    coordinates: [  0.623541065000000,  0.083882400000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 33    coordinates: [  0.001458935000000,  0.166117600000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 34    coordinates: [  0.501458935000000,  0.166117600000000,  0.939275380000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 35    coordinates: [  0.126458935000000,  0.416117600000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 36    coordinates: [  0.626458935000000,  0.416117600000000,  0.310724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 37    coordinates: [  0.376458935000000,  0.583882400000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 38    coordinates: [  0.876458935000000,  0.583882400000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 39    coordinates: [  0.123541065000000,  0.416117600000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 40    coordinates: [  0.623541065000000,  0.416117600000000,  0.189275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 41    coordinates: [  0.251458935000000,  0.333882400000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 42    coordinates: [  0.751458935000000,  0.333882400000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 43    coordinates: [  0.498541065000000,  0.166117600000000,  0.060724620000000 ]    mass: 78.960000    reduced_to: 11  - 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symbol: Se # 52    coordinates: [  0.626458935000000,  0.916117600000000,  0.810724620000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 53    coordinates: [  0.376458935000000,  0.083882400000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 54    coordinates: [  0.876458935000000,  0.083882400000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 55    coordinates: [  0.123541065000000,  0.916117600000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 56    coordinates: [  0.623541065000000,  0.916117600000000,  0.689275380000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 57    coordinates: [  0.251458935000000,  0.833882400000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 58    coordinates: [  0.751458935000000,  0.833882400000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 59    coordinates: [  0.498541065000000,  0.666117600000000,  0.560724620000000 ]    mass: 78.960000    reduced_to: 11  - 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