# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1fbdde79-a97b-49ca-87fe-0534164819c4/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 Tb2Ba4Cd3S10 / Cmc2_1 (36) / materials id 17513](https://mdr.nims.go.jp/datasets/2692d8d5-f400-4304-9132-b7af7f74bbaa)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.066349130000000,    -8.910268040000000,     0.000000000000000 ] # a  - [     2.066349130000000,     8.910268040000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.426328949999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.422010210000000,  0.577989790000000,  0.320984060000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.577989790000000,  0.422010210000000,  0.820984060000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.406777580000000,  0.593222420000000,  0.184157700000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.593222420000000,  0.406777580000000,  0.684157700000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.348526770000000,  0.651473230000000,  0.489370040000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.651473230000000,  0.348526770000000,  0.989370040000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.343675020000000,  0.656324980000000,  0.018144630000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.656324980000000,  0.343675020000000,  0.518144630000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.234108420000000,  0.765891580000000,  0.769405240000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.765891580000000,  0.234108420000000,  0.269405240000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.212158960000000,  0.787841040000000,  0.376690080000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.787841040000000,  0.212158960000000,  0.876690080000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.206604680000000,  0.793395320000000,  0.131834130000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.793395320000000,  0.206604680000000,  0.631834130000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.071430940000000,  0.928569060000000,  0.246789100000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.928569060000000,  0.071430940000000,  0.746789100000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.015955980000000,  0.984044020000000,  0.432184000000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.984044020000000,  0.015955980000000,  0.932184000000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.990709570000000,  0.009290430000000,  0.570650220000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.009290430000000,  0.990709570000000,  0.070650220000000 ]    mass: 32.065000  - symbol: Cd # 21    coordinates: [  0.217197730000000,  0.782802270000000,  0.231782870000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.782802270000000,  0.217197730000000,  0.731782870000000 ]    mass: 112.411000  - symbol: Cd # 23    coordinates: [  0.160243580000000,  0.839756420000000,  0.461340550000000 ]    mass: 112.411000  - symbol: Cd # 24    coordinates: [  0.839756420000000,  0.160243580000000,  0.961340550000000 ]    mass: 112.411000  - symbol: Cd # 25    coordinates: [  0.153297750000000,  0.846702250000000,  0.044121820000000 ]    mass: 112.411000  - symbol: Cd # 26    coordinates: [  0.846702250000000,  0.153297750000000,  0.544121820000000 ]    mass: 112.411000  - symbol: Ba # 27    coordinates: [  0.595055080000000,  0.404944920000000,  0.338639770000000 ]    mass: 137.327000  - symbol: Ba # 28    coordinates: [  0.404944920000000,  0.595055080000000,  0.838639770000000 ]    mass: 137.327000  - symbol: Ba # 29    coordinates: [  0.574322020000000,  0.425677980000000,  0.156315750000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.425677980000000,  0.574322020000000,  0.656315750000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.164084060000000,  0.835915940000000,  0.609913220000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.835915940000000,  0.164084060000000,  0.109913220000000 ]    mass: 137.327000  - symbol: Ba # 33    coordinates: [  0.161398520000000,  0.838601480000000,  0.891539230000000 ]    mass: 137.327000  - symbol: Ba # 34    coordinates: [  0.838601480000000,  0.161398520000000,  0.391539230000000 ]    mass: 137.327000  - symbol: Tb # 35    coordinates: [  0.503907460000000,  0.496092540000000,  0.499444210000000 ]    mass: 158.925350  - symbol: Tb # 36    coordinates: [  0.496092540000000,  0.503907460000000,  0.999444210000000 ]    mass: 158.925350  - symbol: Tb # 37    coordinates: [  0.081535170000000,  0.918464830000000,  0.753613340000000 ]    mass: 158.925350  - symbol: Tb # 38    coordinates: [  0.918464830000000,  0.081535170000000,  0.253613340000000 ]    mass: 158.925350  reciprocal_lattice: # without 2pi  - [     0.241972662189956,    -0.056115034671841,     0.000000000000000 ] # a*  - [     0.241972662189956,     0.056115034671841,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.037841048671272 ] # c*unit_cell:  lattice:  - [     4.132698260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.820536080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.426328949999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.577989790000000,  0.320984060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.922010210000000,  0.820984060000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.593222420000000,  0.184157700000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.906777580000000,  0.684157700000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.651473230000000,  0.489370040000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.848526770000000,  0.989370040000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.656324980000000,  0.018144630000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.843675020000000,  0.518144630000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.765891580000000,  0.769405240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.734108420000000,  0.269405240000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.787841040000000,  0.376690080000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.712158960000000,  0.876690080000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.793395320000000,  0.131834130000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.706604680000000,  0.631834130000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.928569060000000,  0.246789100000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.571430940000000,  0.746789100000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.984044020000000,  0.432184000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.500000000000000,  0.515955980000000,  0.932184000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.500000000000000,  0.509290430000000,  0.570650220000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.000000000000000,  0.990709570000000,  0.070650220000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.500000000000000,  0.077989790000000,  0.320984060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.422010210000000,  0.820984060000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 23    coordinates: [  0.500000000000000,  0.093222420000000,  0.184157700000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 24    coordinates: [  0.000000000000000,  0.406777580000000,  0.684157700000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 25    coordinates: [  0.500000000000000,  0.151473230000000,  0.489370040000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 26    coordinates: [  0.000000000000000,  0.348526770000000,  0.989370040000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 27    coordinates: [  0.500000000000000,  0.156324980000000,  0.018144630000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 28    coordinates: [  0.000000000000000,  0.343675020000000,  0.518144630000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 29    coordinates: [  0.500000000000000,  0.265891580000000,  0.769405240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 30    coordinates: [  0.000000000000000,  0.234108420000000,  0.269405240000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.500000000000000,  0.287841040000000,  0.376690080000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 32    coordinates: [  0.000000000000000,  0.212158960000000,  0.876690080000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 33    coordinates: [  0.500000000000000,  0.293395320000000,  0.131834130000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 34    coordinates: [  0.000000000000000,  0.206604680000000,  0.631834130000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.428569060000000,  0.246789100000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 36    coordinates: [  0.000000000000000,  0.071430940000000,  0.746789100000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 37    coordinates: [  0.500000000000000,  0.484044020000000,  0.432184000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 38    coordinates: [  0.000000000000000,  0.015955980000000,  0.932184000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 39    coordinates: [  0.000000000000000,  0.009290430000000,  0.570650220000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.490709570000000,  0.070650220000000 ]    mass: 32.065000    reduced_to: 20  - symbol: Cd # 41    coordinates: [  0.000000000000000,  0.782802270000000,  0.231782870000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.500000000000000,  0.717197730000000,  0.731782870000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.000000000000000,  0.839756420000000,  0.461340550000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 44    coordinates: [  0.500000000000000,  0.660243580000000,  0.961340550000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 45    coordinates: [  0.000000000000000,  0.846702250000000,  0.044121820000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 46    coordinates: [  0.500000000000000,  0.653297750000000,  0.544121820000000 ]    mass: 112.411000    reduced_to: 46  - symbol: Cd # 47    coordinates: [  0.500000000000000,  0.282802270000000,  0.231782870000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 48    coordinates: [  0.000000000000000,  0.217197730000000,  0.731782870000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 49    coordinates: [  0.500000000000000,  0.339756420000000,  0.461340550000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 50    coordinates: [  0.000000000000000,  0.160243580000000,  0.961340550000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.346702250000000,  0.044121820000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 52    coordinates: [  0.000000000000000,  0.153297750000000,  0.544121820000000 ]    mass: 112.411000    reduced_to: 46  - symbol: Ba # 53    coordinates: [  0.500000000000000,  0.904944920000000,  0.338639770000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 54    coordinates: [  0.000000000000000,  0.595055080000000,  0.838639770000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 55    coordinates: [  0.500000000000000,  0.925677980000000,  0.156315750000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.000000000000000,  0.574322020000000,  0.656315750000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 57    coordinates: [  0.000000000000000,  0.835915940000000,  0.609913220000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 58    coordinates: [  0.500000000000000,  0.664084060000000,  0.109913220000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.000000000000000,  0.838601480000000,  0.891539230000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 60    coordinates: [  0.500000000000000,  0.661398520000000,  0.391539230000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Ba # 61    coordinates: [  0.000000000000000,  0.404944920000000,  0.338639770000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 62    coordinates: [  0.500000000000000,  0.095055080000000,  0.838639770000000 ]    mass: 137.327000    reduced_to: 54  - symbol: Ba # 63    coordinates: [  0.000000000000000,  0.425677980000000,  0.156315750000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 64    coordinates: [  0.500000000000000,  0.074322020000000,  0.656315750000000 ]    mass: 137.327000    reduced_to: 56  - symbol: Ba # 65    coordinates: [  0.500000000000000,  0.335915940000000,  0.609913220000000 ]    mass: 137.327000    reduced_to: 57  - symbol: Ba # 66    coordinates: [  0.000000000000000,  0.164084060000000,  0.109913220000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 67    coordinates: [  0.500000000000000,  0.338601480000000,  0.891539230000000 ]    mass: 137.327000    reduced_to: 59  - symbol: Ba # 68    coordinates: [  0.000000000000000,  0.161398520000000,  0.391539230000000 ]    mass: 137.327000    reduced_to: 60  - symbol: Tb # 69    coordinates: [  0.500000000000000,  0.996092540000000,  0.499444210000000 ]    mass: 158.925350    reduced_to: 69  - symbol: Tb # 70    coordinates: [  0.000000000000000,  0.503907460000000,  0.999444210000000 ]    mass: 158.925350    reduced_to: 70  - symbol: Tb # 71    coordinates: [  0.000000000000000,  0.918464830000000,  0.753613340000000 ]    mass: 158.925350    reduced_to: 71  - symbol: Tb # 72    coordinates: [  0.500000000000000,  0.581535170000000,  0.253613340000000 ]    mass: 158.925350    reduced_to: 72  - symbol: Tb # 73    coordinates: [  0.000000000000000,  0.496092540000000,  0.499444210000000 ]    mass: 158.925350    reduced_to: 69  - symbol: Tb # 74    coordinates: [  0.500000000000000,  0.003907460000000,  0.999444210000000 ]    mass: 158.925350    reduced_to: 70  - symbol: Tb # 75    coordinates: [  0.500000000000000,  0.418464830000000,  0.753613340000000 ]    mass: 158.925350    reduced_to: 71  - symbol: Tb # 76    coordinates: [  0.000000000000000,  0.081535170000000,  0.253613340000000 ]    mass: 158.925350    reduced_to: 72supercell:  lattice:  - [     4.132698260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.820536080000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    26.426328949999998 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.577989790000000,  0.320984060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.500000000000000,  0.922010210000000,  0.820984060000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.593222420000000,  0.184157700000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.906777580000000,  0.684157700000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.651473230000000,  0.489370040000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.500000000000000,  0.848526770000000,  0.989370040000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.656324980000000,  0.018144630000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.500000000000000,  0.843675020000000,  0.518144630000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.765891580000000,  0.769405240000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.500000000000000,  0.734108420000000,  0.269405240000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.000000000000000,  0.787841040000000,  0.376690080000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.712158960000000,  0.876690080000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.793395320000000,  0.131834130000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.706604680000000,  0.631834130000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.000000000000000,  0.928569060000000,  0.246789100000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.500000000000000,  0.571430940000000,  0.746789100000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.984044020000000,  0.432184000000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.500000000000000,  0.515955980000000,  0.932184000000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.500000000000000,  0.509290430000000,  0.570650220000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.000000000000000,  0.990709570000000,  0.070650220000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.500000000000000,  0.077989790000000,  0.320984060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.422010210000000,  0.820984060000000 ]    mass: 32.065000    reduced_to: 2  - 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