# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/498923f1-6cae-4055-9362-6d4f6c364a00/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 Cs4Zr3S14 / C2/c (15) / materials id 680246](https://mdr.nims.go.jp/datasets/fe7df733-dbc9-465d-8615-f609c6e903d7)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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:  - [    10.903652100000000,    -4.203513835000000,     0.090823475000000 ] # a  - [    10.903652100000000,     4.203513835000000,     0.090823475000000 ] # b  - [    -5.298708490000000,     0.000000000000000,    12.833949060000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.886829850000000,  0.522440210000000,  0.609487070000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.303652210000000,  0.820641950000000,  0.642421100000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.477559790000000,  0.113170150000000,  0.890512930000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.179358050000000,  0.696347790000000,  0.857578900000000 ]    mass: 132.905452  - symbol: Cs # 5    coordinates: [  0.113170150000000,  0.477559790000000,  0.390512930000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.696347790000000,  0.179358050000000,  0.357578900000000 ]    mass: 132.905452  - symbol: Cs # 7    coordinates: [  0.522440210000000,  0.886829850000000,  0.109487070000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.820641950000000,  0.303652210000000,  0.142421100000000 ]    mass: 132.905452  - symbol: Zr # 9    coordinates: [  0.916326280000000,  0.419274240000000,  0.913444390000000 ]    mass: 91.224000  - symbol: Zr # 10    coordinates: [  0.261366160000000,  0.738633840000000,  0.250000000000000 ]    mass: 91.224000  - symbol: Zr # 11    coordinates: [  0.419274240000000,  0.916326280000000,  0.413444390000000 ]    mass: 91.224000  - symbol: Zr # 12    coordinates: [  0.580725760000000,  0.083673720000000,  0.586555610000000 ]    mass: 91.224000  - symbol: Zr # 13    coordinates: [  0.083673720000000,  0.580725760000000,  0.086555610000000 ]    mass: 91.224000  - symbol: Zr # 14    coordinates: [  0.738633840000000,  0.261366160000000,  0.750000000000000 ]    mass: 91.224000  - symbol: S  # 15    coordinates: [  0.936667180000000,  0.259199720000000,  0.710781250000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.398660840000000,  0.433163560000000,  0.132003300000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.149004890000000,  0.986597610000000,  0.413638590000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.382123690000000,  0.704205390000000,  0.109653230000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.986597610000000,  0.149004890000000,  0.913638590000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.601339160000000,  0.566836440000000,  0.867996700000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.312788870000000,  0.351066430000000,  0.666768520000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.648933570000000,  0.687211130000000,  0.833231480000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.062874710000000,  0.497672010000000,  0.898518890000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.433163560000000,  0.398660840000000,  0.632003300000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.809489880000000,  0.906135900000000,  0.111065010000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.937125290000000,  0.502327990000000,  0.101481110000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.850995110000000,  0.013402390000000,  0.586361410000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.740800280000000,  0.063332820000000,  0.789218750000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.617876310000000,  0.295794610000000,  0.890346770000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.906135900000000,  0.809489880000000,  0.611065010000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.497672010000000,  0.062874710000000,  0.398518890000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.351066430000000,  0.312788870000000,  0.166768520000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.295794610000000,  0.617876310000000,  0.390346770000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.093864100000000,  0.190510120000000,  0.388934990000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.566836440000000,  0.601339160000000,  0.367996700000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.704205390000000,  0.382123690000000,  0.609653230000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.502327990000000,  0.937125290000000,  0.601481110000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.013402390000000,  0.850995110000000,  0.086361410000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.259199720000000,  0.936667180000000,  0.210781250000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.687211130000000,  0.648933570000000,  0.333231480000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.063332820000000,  0.740800280000000,  0.289218750000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.190510120000000,  0.093864100000000,  0.888934990000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.045699034974549,    -0.118948103807062,     0.018867603687095 ] # a*  - [     0.045699034974549,     0.118948103807062,     0.018867603687095 ] # b*  - [    -0.000646807173868,     0.000000000000000,     0.077651294443928 ] # c*unit_cell:  lattice:  - [    21.807304200000001,     0.000000000000000,     0.181646950000000 ] # a  - [     0.000000000000000,     8.407027670000000,     0.000000000000000 ] # b  - [    -5.298708490000000,     0.000000000000000,    12.833949060000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.704635030000000,  0.817805180000000,  0.609487070000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.562147080000000,  0.258494870000000,  0.642421100000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.795364970000000,  0.317805180000000,  0.890512930000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.937852920000000,  0.758494870000000,  0.857578900000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.795364970000000,  0.682194820000000,  0.390512930000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.937852920000000,  0.241505130000000,  0.357578900000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.704635030000000,  0.182194820000000,  0.109487070000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.562147080000000,  0.741505130000000,  0.142421100000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Cs # 9    coordinates: [  0.204635030000000,  0.317805180000000,  0.609487070000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.062147080000000,  0.758494870000000,  0.642421100000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 11    coordinates: [  0.295364970000000,  0.817805180000000,  0.890512930000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 12    coordinates: [  0.437852920000000,  0.258494870000000,  0.857578900000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 13    coordinates: [  0.295364970000000,  0.182194820000000,  0.390512930000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 14    coordinates: [  0.437852920000000,  0.741505130000000,  0.357578900000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 15    coordinates: [  0.204635030000000,  0.682194820000000,  0.109487070000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 16    coordinates: [  0.062147080000000,  0.241505130000000,  0.142421100000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Zr # 17    coordinates: [  0.667800260000000,  0.751473980000000,  0.913444390000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.000000000000000,  0.738633840000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 19    coordinates: [  0.667800260000000,  0.248526020000000,  0.413444390000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 20    coordinates: [  0.832199740000000,  0.251473980000000,  0.586555610000000 ]    mass: 91.224000    reduced_to: 20  - symbol: Zr # 21    coordinates: [  0.832199740000000,  0.748526020000000,  0.086555610000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 22    coordinates: [  0.000000000000000,  0.261366160000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 22  - symbol: Zr # 23    coordinates: [  0.167800260000000,  0.251473980000000,  0.913444390000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 24    coordinates: [  0.500000000000000,  0.238633840000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 18  - symbol: Zr # 25    coordinates: [  0.167800260000000,  0.748526020000000,  0.413444390000000 ]    mass: 91.224000    reduced_to: 19  - symbol: Zr # 26    coordinates: [  0.332199740000000,  0.751473980000000,  0.586555610000000 ]    mass: 91.224000    reduced_to: 20  - symbol: Zr # 27    coordinates: [  0.332199740000000,  0.248526020000000,  0.086555610000000 ]    mass: 91.224000    reduced_to: 21  - symbol: Zr # 28    coordinates: [  0.500000000000000,  0.761366160000000,  0.750000000000000 ]    mass: 91.224000    reduced_to: 22  - symbol: S  # 29    coordinates: [  0.597933450000000,  0.661266270000000,  0.710781250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.915912200000000,  0.517251360000000,  0.132003300000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.567801250000000,  0.418796360000000,  0.413638590000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.543164540000000,  0.161040850000000,  0.109653230000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.567801250000000,  0.581203640000000,  0.913638590000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.584087800000000,  0.982748640000000,  0.867996700000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.831927650000000,  0.519138780000000,  0.666768520000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.668072350000000,  0.019138780000000,  0.833231480000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.780273360000000,  0.717398650000000,  0.898518890000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.915912200000000,  0.482748640000000,  0.632003300000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.857812890000000,  0.048323010000000,  0.111065010000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.719726640000000,  0.782601350000000,  0.101481110000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.932198750000000,  0.081203640000000,  0.586361410000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.902066550000000,  0.161266270000000,  0.789218750000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.956835460000000,  0.338959150000000,  0.890346770000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.857812890000000,  0.951676990000000,  0.611065010000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.780273360000000,  0.282601350000000,  0.398518890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.831927650000000,  0.480861220000000,  0.166768520000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.956835460000000,  0.661040850000000,  0.390346770000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.642187110000000,  0.548323010000000,  0.388934990000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.584087800000000,  0.017251360000000,  0.367996700000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.543164540000000,  0.838959150000000,  0.609653230000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.719726640000000,  0.217398650000000,  0.601481110000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.932198750000000,  0.918796360000000,  0.086361410000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.597933450000000,  0.338733730000000,  0.210781250000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.668072350000000,  0.980861220000000,  0.333231480000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.902066550000000,  0.838733730000000,  0.289218750000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.642187110000000,  0.451676990000000,  0.888934990000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.097933450000000,  0.161266270000000,  0.710781250000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 58    coordinates: [  0.415912200000000,  0.017251360000000,  0.132003300000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 59    coordinates: [  0.067801250000000,  0.918796360000000,  0.413638590000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 60    coordinates: [  0.043164540000000,  0.661040850000000,  0.109653230000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 61    coordinates: [  0.067801250000000,  0.081203640000000,  0.913638590000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 62    coordinates: [  0.084087800000000,  0.482748640000000,  0.867996700000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 63    coordinates: [  0.331927650000000,  0.019138780000000,  0.666768520000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 64    coordinates: [  0.168072350000000,  0.519138780000000,  0.833231480000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 65    coordinates: [  0.280273360000000,  0.217398650000000,  0.898518890000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 66    coordinates: [  0.415912200000000,  0.982748640000000,  0.632003300000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 67    coordinates: [  0.357812890000000,  0.548323010000000,  0.111065010000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 68    coordinates: [  0.219726640000000,  0.282601350000000,  0.101481110000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 69    coordinates: [  0.432198750000000,  0.581203640000000,  0.586361410000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 70    coordinates: [  0.402066550000000,  0.661266270000000,  0.789218750000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 71    coordinates: [  0.456835460000000,  0.838959150000000,  0.890346770000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 72    coordinates: [  0.357812890000000,  0.451676990000000,  0.611065010000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 73    coordinates: [  0.280273360000000,  0.782601350000000,  0.398518890000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 74    coordinates: [  0.331927650000000,  0.980861220000000,  0.166768520000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 75    coordinates: [  0.456835460000000,  0.161040850000000,  0.390346770000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 76    coordinates: [  0.142187110000000,  0.048323010000000,  0.388934990000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 77    coordinates: [  0.084087800000000,  0.517251360000000,  0.367996700000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 78    coordinates: [  0.043164540000000,  0.338959150000000,  0.609653230000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 79    coordinates: [  0.219726640000000,  0.717398650000000,  0.601481110000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 80    coordinates: [  0.432198750000000,  0.418796360000000,  0.086361410000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 81    coordinates: [  0.097933450000000,  0.838733730000000,  0.210781250000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 82    coordinates: [  0.168072350000000,  0.480861220000000,  0.333231480000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 83    coordinates: [  0.402066550000000,  0.338733730000000,  0.289218750000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 84    coordinates: [  0.142187110000000,  0.951676990000000,  0.888934990000000 ]    mass: 32.065000    reduced_to: 56supercell:  lattice:  - [    21.807304200000001,     0.000000000000000,     0.181646950000000 ] # a  - [     0.000000000000000,     8.407027670000000,     0.000000000000000 ] # b  - [    -5.298708490000000,     0.000000000000000,    12.833949060000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.704635030000000,  0.817805180000000,  0.609487070000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.562147080000000,  0.258494870000000,  0.642421100000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.795364970000000,  0.317805180000000,  0.890512930000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.937852920000000,  0.758494870000000,  0.857578900000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.795364970000000,  0.682194820000000,  0.390512930000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.937852920000000,  0.241505130000000,  0.357578900000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 7    coordinates: [  0.704635030000000,  0.182194820000000,  0.109487070000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 8    coordinates: [  0.562147080000000,  0.741505130000000,  0.142421100000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Cs # 9    coordinates: [  0.204635030000000,  0.317805180000000,  0.609487070000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 10    coordinates: [  0.062147080000000,  0.758494870000000,  0.642421100000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 11    coordinates: [  0.295364970000000,  0.817805180000000,  0.890512930000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 12    coordinates: [  0.437852920000000,  0.258494870000000,  0.857578900000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 13    coordinates: [  0.295364970000000,  0.182194820000000,  0.390512930000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 14    coordinates: [  0.437852920000000,  0.741505130000000,  0.357578900000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Cs # 15    coordinates: [  0.204635030000000,  0.682194820000000,  0.109487070000000 ]    mass: 132.905452    reduced_to: 7  - symbol: Cs # 16    coordinates: [  0.062147080000000,  0.241505130000000,  0.142421100000000 ]    mass: 132.905452    reduced_to: 8  - symbol: Zr # 17    coordinates: [  0.667800260000000,  0.751473980000000,  0.913444390000000 ]    mass: 91.224000    reduced_to: 17  - symbol: Zr # 18    coordinates: [  0.000000000000000,  0.738633840000000,  0.250000000000000 ]    mass: 91.224000    reduced_to: 18  - 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