# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e356ace4-a7dd-4d04-9f32-39eb62f07592/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 TeCl4 / C2/c (15) / materials id 569561](https://mdr.nims.go.jp/datasets/6a9c26b8-ba81-42f8-99ff-82cd49adb3c9)

## 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:  - [     8.756399300000000,    -5.300510005000000,     0.042350295000000 ] # a  - [     8.756399300000000,     5.300510005000000,     0.042350295000000 ] # b  - [    -7.073683380000000,     0.000000000000000,    14.058761970000001 ] # c  points:  - symbol: Te # 1    coordinates: [  0.114400850000000,  0.158387510000000,  0.315935690000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.265498960000000,  0.736831400000000,  0.386689910000000 ]    mass: 127.600000  - symbol: Te # 3    coordinates: [  0.263168600000000,  0.734501040000000,  0.113310090000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.736831400000000,  0.265498960000000,  0.886689910000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.158387510000000,  0.114400850000000,  0.815935690000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.734501040000000,  0.263168600000000,  0.613310090000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.841612490000000,  0.885599150000000,  0.184064310000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.885599150000000,  0.841612490000000,  0.684064310000000 ]    mass: 127.600000  - symbol: Cl # 9    coordinates: [  0.992055280000000,  0.006296040000000,  0.127388150000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.632593670000000,  0.142024690000000,  0.458717310000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.117411480000000,  0.629749340000000,  0.691590600000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.754478310000000,  0.773353110000000,  0.245962180000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.142024690000000,  0.632593670000000,  0.958717310000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.993703960000000,  0.007944720000000,  0.372611850000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.486997300000000,  0.515427320000000,  0.375618150000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.006296040000000,  0.992055280000000,  0.627388150000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.255276680000000,  0.221526380000000,  0.976087520000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.372918150000000,  0.874741030000000,  0.310743330000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.515427320000000,  0.486997300000000,  0.875618150000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.221526380000000,  0.255276680000000,  0.476087520000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.125258970000000,  0.627081850000000,  0.189256670000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.007944720000000,  0.993703960000000,  0.872611850000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.874741030000000,  0.372918150000000,  0.810743330000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.629749340000000,  0.117411480000000,  0.191590600000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.627081850000000,  0.125258970000000,  0.689256670000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.147133230000000,  0.636508530000000,  0.434365500000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.636508530000000,  0.147133230000000,  0.934365500000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.773353110000000,  0.754478310000000,  0.745962180000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.778473620000000,  0.744723320000000,  0.523912480000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.363491470000000,  0.852866770000000,  0.065634500000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.857975310000000,  0.367406330000000,  0.041282690000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.370250660000000,  0.882588520000000,  0.808409400000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.882588520000000,  0.370250660000000,  0.308409400000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.367406330000000,  0.857975310000000,  0.541282690000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.513002700000000,  0.484572680000000,  0.624381850000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.226646890000000,  0.245521690000000,  0.254037820000000 ]    mass: 35.453000  - symbol: Cl # 37    coordinates: [  0.484572680000000,  0.513002700000000,  0.124381850000000 ]    mass: 35.453000  - symbol: Cl # 38    coordinates: [  0.245521690000000,  0.226646890000000,  0.754037820000000 ]    mass: 35.453000  - symbol: Cl # 39    coordinates: [  0.744723320000000,  0.778473620000000,  0.023912480000000 ]    mass: 35.453000  - symbol: Cl # 40    coordinates: [  0.852866770000000,  0.363491470000000,  0.565634500000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.056962478761401,    -0.094330545462295,     0.028660741262847 ] # a*  - [     0.056962478761401,     0.094330545462295,     0.028660741262847 ] # b*  - [    -0.000343184952505,     0.000000000000000,     0.070957344639160 ] # c*unit_cell:  lattice:  - [    17.512798600000000,     0.000000000000000,     0.084700590000000 ] # a  - [     0.000000000000000,    10.601020009999999,     0.000000000000000 ] # b  - [    -7.073683380000000,     0.000000000000000,    14.058761970000001 ] # c  points:  - symbol: Te # 1    coordinates: [  0.636394180000000,  0.521993330000000,  0.315935690000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.501165180000000,  0.235666220000000,  0.386689910000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.498834820000000,  0.235666220000000,  0.113310090000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.001165180000000,  0.264333780000000,  0.886689910000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.636394180000000,  0.478006670000000,  0.815935690000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.998834820000000,  0.264333780000000,  0.613310090000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.863605820000000,  0.021993330000000,  0.184064310000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.863605820000000,  0.978006670000000,  0.684064310000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.136394180000000,  0.021993330000000,  0.315935690000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 10    coordinates: [  0.001165180000000,  0.735666220000000,  0.386689910000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 11    coordinates: [  0.998834820000000,  0.735666220000000,  0.113310090000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 12    coordinates: [  0.501165180000000,  0.764333780000000,  0.886689910000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 13    coordinates: [  0.136394180000000,  0.978006670000000,  0.815935690000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 14    coordinates: [  0.498834820000000,  0.764333780000000,  0.613310090000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 15    coordinates: [  0.363605820000000,  0.521993330000000,  0.184064310000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 16    coordinates: [  0.363605820000000,  0.478006670000000,  0.684064310000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Cl # 17    coordinates: [  0.999175660000000,  0.007120380000000,  0.127388150000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.887309180000000,  0.254715510000000,  0.458717310000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.873580410000000,  0.756168930000000,  0.691590600000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.763915710000000,  0.009437400000000,  0.245962180000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.887309180000000,  0.745284490000000,  0.958717310000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.000824340000000,  0.007120380000000,  0.372611850000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.501212310000000,  0.014215010000000,  0.375618150000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.499175660000000,  0.492879620000000,  0.627388150000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.738401530000000,  0.483124850000000,  0.976087520000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.623829590000000,  0.250911440000000,  0.310743330000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.001212310000000,  0.485784990000000,  0.875618150000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.738401530000000,  0.516875150000000,  0.476087520000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.376170410000000,  0.250911440000000,  0.189256670000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.500824340000000,  0.492879620000000,  0.872611850000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.123829590000000,  0.249088560000000,  0.810743330000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.873580410000000,  0.243831070000000,  0.191590600000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.876170410000000,  0.249088560000000,  0.689256670000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.391820880000000,  0.244687650000000,  0.434365500000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.891820880000000,  0.255312350000000,  0.934365500000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.763915710000000,  0.990562600000000,  0.745962180000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.761598470000000,  0.983124850000000,  0.523912480000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.608179120000000,  0.244687650000000,  0.065634500000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.612690820000000,  0.754715510000000,  0.041282690000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.626419590000000,  0.256168930000000,  0.808409400000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.626419590000000,  0.743831070000000,  0.308409400000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.612690820000000,  0.245284490000000,  0.541282690000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.998787690000000,  0.485784990000000,  0.624381850000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.736084290000000,  0.509437400000000,  0.254037820000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 45    coordinates: [  0.498787690000000,  0.014215010000000,  0.124381850000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.736084290000000,  0.490562600000000,  0.754037820000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 47    coordinates: [  0.761598470000000,  0.016875150000000,  0.023912480000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 48    coordinates: [  0.108179120000000,  0.255312350000000,  0.565634500000000 ]    mass: 35.453000    reduced_to: 48  - symbol: Cl # 49    coordinates: [  0.499175660000000,  0.507120380000000,  0.127388150000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 50    coordinates: [  0.387309180000000,  0.754715510000000,  0.458717310000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 51    coordinates: [  0.373580410000000,  0.256168930000000,  0.691590600000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 52    coordinates: [  0.263915710000000,  0.509437400000000,  0.245962180000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 53    coordinates: [  0.387309180000000,  0.245284490000000,  0.958717310000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 54    coordinates: [  0.500824340000000,  0.507120380000000,  0.372611850000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 55    coordinates: [  0.001212310000000,  0.514215010000000,  0.375618150000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 56    coordinates: [  0.999175660000000,  0.992879620000000,  0.627388150000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 57    coordinates: [  0.238401530000000,  0.983124850000000,  0.976087520000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 58    coordinates: [  0.123829590000000,  0.750911440000000,  0.310743330000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 59    coordinates: [  0.501212310000000,  0.985784990000000,  0.875618150000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 60    coordinates: [  0.238401530000000,  0.016875150000000,  0.476087520000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 61    coordinates: [  0.876170410000000,  0.750911440000000,  0.189256670000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 62    coordinates: [  0.000824340000000,  0.992879620000000,  0.872611850000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 63    coordinates: [  0.623829590000000,  0.749088560000000,  0.810743330000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 64    coordinates: [  0.373580410000000,  0.743831070000000,  0.191590600000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 65    coordinates: [  0.376170410000000,  0.749088560000000,  0.689256670000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 66    coordinates: [  0.891820880000000,  0.744687650000000,  0.434365500000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 67    coordinates: [  0.391820880000000,  0.755312350000000,  0.934365500000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 68    coordinates: [  0.263915710000000,  0.490562600000000,  0.745962180000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 69    coordinates: [  0.261598470000000,  0.483124850000000,  0.523912480000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 70    coordinates: [  0.108179120000000,  0.744687650000000,  0.065634500000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 71    coordinates: [  0.112690820000000,  0.254715510000000,  0.041282690000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 72    coordinates: [  0.126419590000000,  0.756168930000000,  0.808409400000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 73    coordinates: [  0.126419590000000,  0.243831070000000,  0.308409400000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 74    coordinates: [  0.112690820000000,  0.745284490000000,  0.541282690000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 75    coordinates: [  0.498787690000000,  0.985784990000000,  0.624381850000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 76    coordinates: [  0.236084290000000,  0.009437400000000,  0.254037820000000 ]    mass: 35.453000    reduced_to: 44  - symbol: Cl # 77    coordinates: [  0.998787690000000,  0.514215010000000,  0.124381850000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 78    coordinates: [  0.236084290000000,  0.990562600000000,  0.754037820000000 ]    mass: 35.453000    reduced_to: 46  - symbol: Cl # 79    coordinates: [  0.261598470000000,  0.516875150000000,  0.023912480000000 ]    mass: 35.453000    reduced_to: 47  - symbol: Cl # 80    coordinates: [  0.608179120000000,  0.755312350000000,  0.565634500000000 ]    mass: 35.453000    reduced_to: 48supercell:  lattice:  - [    17.512798600000000,     0.000000000000000,     0.084700590000000 ] # a  - [     0.000000000000000,    10.601020009999999,     0.000000000000000 ] # b  - [    -7.073683380000000,     0.000000000000000,    14.058761970000001 ] # c  points:  - symbol: Te # 1    coordinates: [  0.636394180000000,  0.521993330000000,  0.315935690000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.501165180000000,  0.235666220000000,  0.386689910000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.498834820000000,  0.235666220000000,  0.113310090000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.001165180000000,  0.264333780000000,  0.886689910000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.636394180000000,  0.478006670000000,  0.815935690000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.998834820000000,  0.264333780000000,  0.613310090000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.863605820000000,  0.021993330000000,  0.184064310000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.863605820000000,  0.978006670000000,  0.684064310000000 ]    mass: 127.600000    reduced_to: 8  - 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