# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13cfc7d0-566d-4712-b9fe-d6500fc9db27/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 K3NdSi2O7 / P6_3/mcm (193) / materials id 8614](https://mdr.nims.go.jp/datasets/fb60072c-ce76-48b8-b062-05d1d4b4b333)

## 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: "P6_3/mcm"  number: 193  Hall_symbol: "-P 6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.075458160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.037729080000000,     8.725602719999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.616998219999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.321534520000000,  0.846645320000000,  0.906085780000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.525110800000000,  0.678465480000000,  0.906085780000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.153354680000000,  0.474889200000000,  0.906085780000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.846645320000000,  0.525110800000000,  0.406085780000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.678465480000000,  0.525110800000000,  0.593914220000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.678465480000000,  0.153354680000000,  0.406085780000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.474889200000000,  0.321534520000000,  0.406085780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.525110800000000,  0.846645320000000,  0.093914220000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.153354680000000,  0.678465480000000,  0.093914220000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.846645320000000,  0.321534520000000,  0.593914220000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.474889200000000,  0.153354680000000,  0.593914220000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.321534520000000,  0.474889200000000,  0.093914220000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.678465480000000,  0.153354680000000,  0.093914220000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.474889200000000,  0.321534520000000,  0.093914220000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.846645320000000,  0.525110800000000,  0.093914220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.153354680000000,  0.474889200000000,  0.593914220000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.321534520000000,  0.474889200000000,  0.406085780000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.321534520000000,  0.846645320000000,  0.593914220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.525110800000000,  0.678465480000000,  0.593914220000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.474889200000000,  0.153354680000000,  0.906085780000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.846645320000000,  0.321534520000000,  0.906085780000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.153354680000000,  0.678465480000000,  0.406085780000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.525110800000000,  0.846645320000000,  0.406085780000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.678465480000000,  0.525110800000000,  0.906085780000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.402297760000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.597702240000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.402297760000000,  0.402297760000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.597702240000000,  0.597702240000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.402297760000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.597702240000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.178094280000000,  0.178094280000000,  0.145155790000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.821905720000000,  0.145155790000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.821905720000000,  0.000000000000000,  0.145155790000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.178094280000000,  0.000000000000000,  0.645155790000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.821905720000000,  0.000000000000000,  0.354844210000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.821905720000000,  0.821905720000000,  0.645155790000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.178094280000000,  0.000000000000000,  0.854844210000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.821905720000000,  0.354844210000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.178094280000000,  0.178094280000000,  0.354844210000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.821905720000000,  0.821905720000000,  0.854844210000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.178094280000000,  0.854844210000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.178094280000000,  0.645155790000000 ]    mass: 15.999400  - symbol: Si # 43    coordinates: [  0.659972670000000,  0.659972670000000,  0.643667230000000 ]    mass: 28.085500  - symbol: Si # 44    coordinates: [  0.000000000000000,  0.340027330000000,  0.643667230000000 ]    mass: 28.085500  - symbol: Si # 45    coordinates: [  0.340027330000000,  0.000000000000000,  0.643667230000000 ]    mass: 28.085500  - symbol: Si # 46    coordinates: [  0.659972670000000,  0.000000000000000,  0.143667230000000 ]    mass: 28.085500  - symbol: Si # 47    coordinates: [  0.340027330000000,  0.000000000000000,  0.856332770000000 ]    mass: 28.085500  - symbol: Si # 48    coordinates: [  0.340027330000000,  0.340027330000000,  0.143667230000000 ]    mass: 28.085500  - symbol: Si # 49    coordinates: [  0.000000000000000,  0.659972670000000,  0.143667230000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.000000000000000,  0.659972670000000,  0.356332770000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.340027330000000,  0.340027330000000,  0.356332770000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.659972670000000,  0.659972670000000,  0.856332770000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.000000000000000,  0.340027330000000,  0.856332770000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.659972670000000,  0.000000000000000,  0.356332770000000 ]    mass: 28.085500  - symbol: K  # 55    coordinates: [  0.331384100000000,  0.331384100000000,  0.588691530000000 ]    mass: 39.098300  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.668615900000000,  0.588691530000000 ]    mass: 39.098300  - symbol: K  # 57    coordinates: [  0.668615900000000,  0.000000000000000,  0.588691530000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.331384100000000,  0.000000000000000,  0.088691530000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.668615900000000,  0.000000000000000,  0.911308470000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.668615900000000,  0.668615900000000,  0.088691530000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.331384100000000,  0.088691530000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.000000000000000,  0.331384100000000,  0.411308470000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.668615900000000,  0.668615900000000,  0.411308470000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.331384100000000,  0.331384100000000,  0.911308470000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.000000000000000,  0.668615900000000,  0.911308470000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.331384100000000,  0.000000000000000,  0.411308470000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 69    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 70    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 71    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 72    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Nd # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 75    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 144.242000  - symbol: Nd # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 144.242000  - symbol: Nd # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 144.242000  - symbol: Nd # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.099251069690314,     0.057302631811777,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.114605263623554,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.068413499471576 ] # c*unit_cell:  lattice:  - [    10.075458160000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.037729080000000,     8.725602719999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.616998219999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.321534520000000,  0.846645320000000,  0.906085780000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.525110800000000,  0.678465480000000,  0.906085780000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.153354680000000,  0.474889200000000,  0.906085780000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.846645320000000,  0.525110800000000,  0.406085780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.678465480000000,  0.525110800000000,  0.593914220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.678465480000000,  0.153354680000000,  0.406085780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.474889200000000,  0.321534520000000,  0.406085780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.525110800000000,  0.846645320000000,  0.093914220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.153354680000000,  0.678465480000000,  0.093914220000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.846645320000000,  0.321534520000000,  0.593914220000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.474889200000000,  0.153354680000000,  0.593914220000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.321534520000000,  0.474889200000000,  0.093914220000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.678465480000000,  0.153354680000000,  0.093914220000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.474889200000000,  0.321534520000000,  0.093914220000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.846645320000000,  0.525110800000000,  0.093914220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.153354680000000,  0.474889200000000,  0.593914220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.321534520000000,  0.474889200000000,  0.406085780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.321534520000000,  0.846645320000000,  0.593914220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.525110800000000,  0.678465480000000,  0.593914220000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.474889200000000,  0.153354680000000,  0.906085780000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.846645320000000,  0.321534520000000,  0.906085780000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.153354680000000,  0.678465480000000,  0.406085780000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.525110800000000,  0.846645320000000,  0.406085780000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.678465480000000,  0.525110800000000,  0.906085780000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.402297760000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.597702240000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.402297760000000,  0.402297760000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.597702240000000,  0.597702240000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.402297760000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.597702240000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.178094280000000,  0.178094280000000,  0.145155790000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.821905720000000,  0.145155790000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.821905720000000,  0.000000000000000,  0.145155790000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.178094280000000,  0.000000000000000,  0.645155790000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.821905720000000,  0.000000000000000,  0.354844210000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.821905720000000,  0.821905720000000,  0.645155790000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.178094280000000,  0.000000000000000,  0.854844210000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.821905720000000,  0.354844210000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.178094280000000,  0.178094280000000,  0.354844210000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.821905720000000,  0.821905720000000,  0.854844210000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.178094280000000,  0.854844210000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.000000000000000,  0.178094280000000,  0.645155790000000 ]    mass: 15.999400    reduced_to: 42  - symbol: Si # 43    coordinates: [  0.659972670000000,  0.659972670000000,  0.643667230000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.000000000000000,  0.340027330000000,  0.643667230000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Si # 45    coordinates: [  0.340027330000000,  0.000000000000000,  0.643667230000000 ]    mass: 28.085500    reduced_to: 45  - symbol: Si # 46    coordinates: [  0.659972670000000,  0.000000000000000,  0.143667230000000 ]    mass: 28.085500    reduced_to: 46  - symbol: Si # 47    coordinates: [  0.340027330000000,  0.000000000000000,  0.856332770000000 ]    mass: 28.085500    reduced_to: 47  - symbol: Si # 48    coordinates: [  0.340027330000000,  0.340027330000000,  0.143667230000000 ]    mass: 28.085500    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.000000000000000,  0.659972670000000,  0.143667230000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.000000000000000,  0.659972670000000,  0.356332770000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.340027330000000,  0.340027330000000,  0.356332770000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.659972670000000,  0.659972670000000,  0.856332770000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.000000000000000,  0.340027330000000,  0.856332770000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.659972670000000,  0.000000000000000,  0.356332770000000 ]    mass: 28.085500    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.331384100000000,  0.331384100000000,  0.588691530000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.000000000000000,  0.668615900000000,  0.588691530000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.668615900000000,  0.000000000000000,  0.588691530000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.331384100000000,  0.000000000000000,  0.088691530000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.668615900000000,  0.000000000000000,  0.911308470000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.668615900000000,  0.668615900000000,  0.088691530000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.331384100000000,  0.088691530000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.000000000000000,  0.331384100000000,  0.411308470000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.668615900000000,  0.668615900000000,  0.411308470000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.331384100000000,  0.331384100000000,  0.911308470000000 ]    mass: 39.098300    reduced_to: 64  - symbol: K  # 65    coordinates: [  0.000000000000000,  0.668615900000000,  0.911308470000000 ]    mass: 39.098300    reduced_to: 65  - symbol: K  # 66    coordinates: [  0.331384100000000,  0.000000000000000,  0.411308470000000 ]    mass: 39.098300    reduced_to: 66  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 68  - symbol: K  # 69    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 69  - symbol: K  # 70    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 70  - symbol: K  # 71    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 71  - symbol: K  # 72    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 72  - symbol: Nd # 73    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 73  - symbol: Nd # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 144.242000    reduced_to: 74  - 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