# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/58ac6ca7-df57-4b5d-91a4-e93349cef5e6/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 K2CdP2O7 / C2/c (15) / materials id 554382](https://mdr.nims.go.jp/datasets/21edb76f-15de-488f-8239-ba37a77b0071)

## 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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.889808760000000,    -2.793396035000000,    -0.010811855000000 ] # a  - [     4.889808760000000,     2.793396035000000,    -0.010811855000000 ] # b  - [    -3.699444060000000,     0.000000000000000,    12.292765570000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.643459680000000,  0.057993240000000,  0.832556410000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.356540320000000,  0.942006760000000,  0.167443590000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.942006760000000,  0.356540320000000,  0.667443590000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.057993240000000,  0.643459680000000,  0.332556410000000 ]    mass: 39.098300  - symbol: Cd # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000  - symbol: Cd # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: P  # 7    coordinates: [  0.744335080000000,  0.309847560000000,  0.370348780000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.309847560000000,  0.744335080000000,  0.870348780000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.690152440000000,  0.255664920000000,  0.129651220000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.255664920000000,  0.690152440000000,  0.629651220000000 ]    mass: 30.973762  - symbol: O  # 11    coordinates: [  0.156428940000000,  0.843571060000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.803402720000000,  0.446292400000000,  0.121292690000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.843571060000000,  0.156428940000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.196597280000000,  0.553707600000000,  0.878707310000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.376178180000000,  0.413740820000000,  0.134050510000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.792793260000000,  0.981980300000000,  0.053119210000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.553707600000000,  0.196597280000000,  0.378707310000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.981980300000000,  0.792793260000000,  0.553119210000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.446292400000000,  0.803402720000000,  0.621292690000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.586259180000000,  0.623821820000000,  0.365949490000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.018019700000000,  0.207206740000000,  0.446880790000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.623821820000000,  0.586259180000000,  0.865949490000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.207206740000000,  0.018019700000000,  0.946880790000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.413740820000000,  0.376178180000000,  0.634050510000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.102321574441998,    -0.178993595514286,     0.030793147288442 ] # a*  - [     0.102321574441998,     0.178993595514286,     0.030793147288442 ] # b*  - [     0.000179989770396,     0.000000000000000,     0.081402826433869 ] # c*unit_cell:  lattice:  - [     9.779617520000000,     0.000000000000000,    -0.021623710000000 ] # a  - [     0.000000000000000,     5.586792070000000,     0.000000000000000 ] # b  - [    -3.699444060000000,     0.000000000000000,    12.292765570000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.350726460000000,  0.707266780000000,  0.832556410000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.649273540000000,  0.292733220000000,  0.167443590000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.149273540000000,  0.207266780000000,  0.667443590000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.850726460000000,  0.792733220000000,  0.332556410000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.850726460000000,  0.207266780000000,  0.832556410000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.149273540000000,  0.792733220000000,  0.167443590000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.649273540000000,  0.707266780000000,  0.667443590000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.350726460000000,  0.292733220000000,  0.332556410000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Cd # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 10  - symbol: Cd # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 9  - symbol: Cd # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 10  - symbol: P  # 13    coordinates: [  0.027091320000000,  0.282756240000000,  0.370348780000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.027091320000000,  0.717243760000000,  0.870348780000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.972908680000000,  0.282756240000000,  0.129651220000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.972908680000000,  0.717243760000000,  0.629651220000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.527091320000000,  0.782756240000000,  0.370348780000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.527091320000000,  0.217243760000000,  0.870348780000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 19    coordinates: [  0.472908680000000,  0.782756240000000,  0.129651220000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 20    coordinates: [  0.472908680000000,  0.217243760000000,  0.629651220000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.843571060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.624847560000000,  0.821444840000000,  0.121292690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.156428940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.375152440000000,  0.178555160000000,  0.878707310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.894959500000000,  0.518781320000000,  0.134050510000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.887386780000000,  0.094593520000000,  0.053119210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.875152440000000,  0.321444840000000,  0.378707310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.887386780000000,  0.905406480000000,  0.553119210000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.124847560000000,  0.678555160000000,  0.621292690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.105040500000000,  0.518781320000000,  0.365949490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.112613220000000,  0.094593520000000,  0.446880790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.105040500000000,  0.481218680000000,  0.865949490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.112613220000000,  0.905406480000000,  0.946880790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.894959500000000,  0.481218680000000,  0.634050510000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.343571060000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.124847560000000,  0.321444840000000,  0.121292690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.656428940000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.875152440000000,  0.678555160000000,  0.878707310000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.394959500000000,  0.018781320000000,  0.134050510000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.387386780000000,  0.594593520000000,  0.053119210000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.375152440000000,  0.821444840000000,  0.378707310000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.387386780000000,  0.405406480000000,  0.553119210000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.624847560000000,  0.178555160000000,  0.621292690000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.605040500000000,  0.018781320000000,  0.365949490000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 45    coordinates: [  0.612613220000000,  0.594593520000000,  0.446880790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 46    coordinates: [  0.605040500000000,  0.981218680000000,  0.865949490000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 47    coordinates: [  0.612613220000000,  0.405406480000000,  0.946880790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.394959500000000,  0.981218680000000,  0.634050510000000 ]    mass: 15.999400    reduced_to: 34supercell:  lattice:  - [     9.779617520000000,     0.000000000000000,    -0.021623710000000 ] # a  - [     0.000000000000000,    11.173584140000001,     0.000000000000000 ] # b  - [    -3.699444060000000,     0.000000000000000,    12.292765570000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.350726460000000,  0.353633390000000,  0.832556410000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.350726460000000,  0.853633390000000,  0.832556410000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.649273540000000,  0.146366610000000,  0.167443590000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.649273540000000,  0.646366610000000,  0.167443590000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.149273540000000,  0.103633390000000,  0.667443590000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.149273540000000,  0.603633390000000,  0.667443590000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.850726460000000,  0.396366610000000,  0.332556410000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.850726460000000,  0.896366610000000,  0.332556410000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.850726460000000,  0.103633390000000,  0.832556410000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.850726460000000,  0.603633390000000,  0.832556410000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.149273540000000,  0.396366610000000,  0.167443590000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.149273540000000,  0.896366610000000,  0.167443590000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.649273540000000,  0.353633390000000,  0.667443590000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.649273540000000,  0.853633390000000,  0.667443590000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.350726460000000,  0.146366610000000,  0.332556410000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.350726460000000,  0.646366610000000,  0.332556410000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Cd # 17    coordinates: [  0.250000000000000,  0.125000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 18    coordinates: [  0.250000000000000,  0.625000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 19    coordinates: [  0.750000000000000,  0.125000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 20    coordinates: [  0.750000000000000,  0.625000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 21    coordinates: [  0.750000000000000,  0.375000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 22    coordinates: [  0.750000000000000,  0.875000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 17  - symbol: Cd # 23    coordinates: [  0.250000000000000,  0.375000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: Cd # 24    coordinates: [  0.250000000000000,  0.875000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 19  - symbol: P  # 25    coordinates: [  0.027091320000000,  0.141378120000000,  0.370348780000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.027091320000000,  0.641378120000000,  0.370348780000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.027091320000000,  0.358621880000000,  0.870348780000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.027091320000000,  0.858621880000000,  0.870348780000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.972908680000000,  0.141378120000000,  0.129651220000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.972908680000000,  0.641378120000000,  0.129651220000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.972908680000000,  0.358621880000000,  0.629651220000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.972908680000000,  0.858621880000000,  0.629651220000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 33    coordinates: [  0.527091320000000,  0.391378120000000,  0.370348780000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.527091320000000,  0.891378120000000,  0.370348780000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 35    coordinates: [  0.527091320000000,  0.108621880000000,  0.870348780000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 36    coordinates: [  0.527091320000000,  0.608621880000000,  0.870348780000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 37    coordinates: [  0.472908680000000,  0.391378120000000,  0.129651220000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 38    coordinates: [  0.472908680000000,  0.891378120000000,  0.129651220000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 39    coordinates: [  0.472908680000000,  0.108621880000000,  0.629651220000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 40    coordinates: [  0.472908680000000,  0.608621880000000,  0.629651220000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.421785530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.921785530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.624847560000000,  0.410722420000000,  0.121292690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.624847560000000,  0.910722420000000,  0.121292690000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.078214470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.578214470000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.375152440000000,  0.089277580000000,  0.878707310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.375152440000000,  0.589277580000000,  0.878707310000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.894959500000000,  0.259390660000000,  0.134050510000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.894959500000000,  0.759390660000000,  0.134050510000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.887386780000000,  0.047296760000000,  0.053119210000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.887386780000000,  0.547296760000000,  0.053119210000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.875152440000000,  0.160722420000000,  0.378707310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.875152440000000,  0.660722420000000,  0.378707310000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.887386780000000,  0.452703240000000,  0.553119210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.887386780000000,  0.952703240000000,  0.553119210000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.124847560000000,  0.339277580000000,  0.621292690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.124847560000000,  0.839277580000000,  0.621292690000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.105040500000000,  0.259390660000000,  0.365949490000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.105040500000000,  0.759390660000000,  0.365949490000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.112613220000000,  0.047296760000000,  0.446880790000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.112613220000000,  0.547296760000000,  0.446880790000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.105040500000000,  0.240609340000000,  0.865949490000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.105040500000000,  0.740609340000000,  0.865949490000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 65    coordinates: [  0.112613220000000,  0.452703240000000,  0.946880790000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.112613220000000,  0.952703240000000,  0.946880790000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.894959500000000,  0.240609340000000,  0.634050510000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 68    coordinates: [  0.894959500000000,  0.740609340000000,  0.634050510000000 ]    mass: 15.999400    reduced_to: 67  - symbol: O  # 69    coordinates: [  0.500000000000000,  0.171785530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.671785530000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - 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