# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/11da7185-b3aa-4e75-abb1-caaebfeab47d/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 NaLiY2F8 / Cmcm (63) / materials id 558597](https://mdr.nims.go.jp/datasets/87574b75-4ba6-4412-a168-2bd4b0f78f51)

## 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: "Cmcm"  number: 63  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,   2 ]primitive_cell:  lattice:  - [     5.203338400000000,    -4.127122940000000,     0.000000000000000 ] # a  - [     5.203338400000000,     4.127122940000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.992180420000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.339898180000000,  0.660101820000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.660101820000000,  0.339898180000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Y  # 5    coordinates: [  0.077196470000000,  0.549598670000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.450401330000000,  0.922803530000000,  0.750000000000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.922803530000000,  0.450401330000000,  0.250000000000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.549598670000000,  0.077196470000000,  0.250000000000000 ]    mass: 88.905850  - symbol: F  # 9    coordinates: [  0.746100240000000,  0.690147540000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.690147540000000,  0.746100240000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.937796320000000,  0.337304120000000,  0.551166660000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.062203680000000,  0.662695880000000,  0.448833340000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.253899760000000,  0.309852460000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.662695880000000,  0.062203680000000,  0.551166660000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.062203680000000,  0.662695880000000,  0.051166660000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.309852460000000,  0.253899760000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.912181300000000,  0.087818700000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.392256790000000,  0.607743210000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.662695880000000,  0.062203680000000,  0.948833340000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.087818700000000,  0.912181300000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.337304120000000,  0.937796320000000,  0.448833340000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.607743210000000,  0.392256790000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.937796320000000,  0.337304120000000,  0.948833340000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.337304120000000,  0.937796320000000,  0.051166660000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.096092154990342,    -0.121149771225376,     0.000000000000000 ] # a*  - [     0.096092154990342,     0.121149771225376,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.143016904589541 ] # c*unit_cell:  lattice:  - [    10.406676800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.254245879999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.992180420000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.660101820000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.339898180000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.160101820000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.500000000000000,  0.839898180000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Y  # 9    coordinates: [  0.813397570000000,  0.736201100000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.186602430000000,  0.736201100000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 11    coordinates: [  0.186602430000000,  0.263798900000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.813397570000000,  0.263798900000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 12  - symbol: Y  # 13    coordinates: [  0.313397570000000,  0.236201100000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 14    coordinates: [  0.686602430000000,  0.236201100000000,  0.750000000000000 ]    mass: 88.905850    reduced_to: 10  - symbol: Y  # 15    coordinates: [  0.686602430000000,  0.763798900000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 16    coordinates: [  0.313397570000000,  0.763798900000000,  0.250000000000000 ]    mass: 88.905850    reduced_to: 12  - symbol: F  # 17    coordinates: [  0.218123890000000,  0.472023650000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.218123890000000,  0.527976350000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.137550220000000,  0.199753900000000,  0.551166660000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.862449780000000,  0.800246100000000,  0.448833340000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.781876110000000,  0.527976350000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.862449780000000,  0.199753900000000,  0.551166660000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.862449780000000,  0.800246100000000,  0.051166660000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.781876110000000,  0.472023650000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.087818700000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.607743210000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.862449780000000,  0.199753900000000,  0.948833340000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.000000000000000,  0.912181300000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.137550220000000,  0.800246100000000,  0.448833340000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.392256790000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.137550220000000,  0.199753900000000,  0.948833340000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.137550220000000,  0.800246100000000,  0.051166660000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.718123890000000,  0.972023650000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 34    coordinates: [  0.718123890000000,  0.027976350000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 35    coordinates: [  0.637550220000000,  0.699753900000000,  0.551166660000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 36    coordinates: [  0.362449780000000,  0.300246100000000,  0.448833340000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 37    coordinates: [  0.281876110000000,  0.027976350000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 38    coordinates: [  0.362449780000000,  0.699753900000000,  0.551166660000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 39    coordinates: [  0.362449780000000,  0.300246100000000,  0.051166660000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 40    coordinates: [  0.281876110000000,  0.972023650000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 41    coordinates: [  0.500000000000000,  0.587818700000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 42    coordinates: [  0.500000000000000,  0.107743210000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 43    coordinates: [  0.362449780000000,  0.699753900000000,  0.948833340000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 44    coordinates: [  0.500000000000000,  0.412181300000000,  0.750000000000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 45    coordinates: [  0.637550220000000,  0.300246100000000,  0.448833340000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 46    coordinates: [  0.500000000000000,  0.892256790000000,  0.250000000000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 47    coordinates: [  0.637550220000000,  0.699753900000000,  0.948833340000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 48    coordinates: [  0.637550220000000,  0.300246100000000,  0.051166660000000 ]    mass: 18.998403    reduced_to: 32supercell:  lattice:  - [    10.406676800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.254245879999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.984360840000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.660101820000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.660101820000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.339898180000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.339898180000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.160101820000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.500000000000000,  0.160101820000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.839898180000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.500000000000000,  0.839898180000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Li # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Li # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 11  - symbol: Y  # 17    coordinates: [  0.813397570000000,  0.736201100000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 18    coordinates: [  0.813397570000000,  0.736201100000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 19    coordinates: [  0.186602430000000,  0.736201100000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 20    coordinates: [  0.186602430000000,  0.736201100000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 21    coordinates: [  0.186602430000000,  0.263798900000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 22    coordinates: [  0.186602430000000,  0.263798900000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 23    coordinates: [  0.813397570000000,  0.263798900000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 24    coordinates: [  0.813397570000000,  0.263798900000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 25    coordinates: [  0.313397570000000,  0.236201100000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 26    coordinates: [  0.313397570000000,  0.236201100000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 17  - symbol: Y  # 27    coordinates: [  0.686602430000000,  0.236201100000000,  0.375000000000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 28    coordinates: [  0.686602430000000,  0.236201100000000,  0.875000000000000 ]    mass: 88.905850    reduced_to: 19  - symbol: Y  # 29    coordinates: [  0.686602430000000,  0.763798900000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 30    coordinates: [  0.686602430000000,  0.763798900000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 21  - symbol: Y  # 31    coordinates: [  0.313397570000000,  0.763798900000000,  0.125000000000000 ]    mass: 88.905850    reduced_to: 23  - symbol: Y  # 32    coordinates: [  0.313397570000000,  0.763798900000000,  0.625000000000000 ]    mass: 88.905850    reduced_to: 23  - symbol: F  # 33    coordinates: [  0.218123890000000,  0.472023650000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.218123890000000,  0.472023650000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 35    coordinates: [  0.218123890000000,  0.527976350000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.218123890000000,  0.527976350000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 37    coordinates: [  0.137550220000000,  0.199753900000000,  0.275583330000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.137550220000000,  0.199753900000000,  0.775583330000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.862449780000000,  0.800246100000000,  0.224416670000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.862449780000000,  0.800246100000000,  0.724416670000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 41    coordinates: [  0.781876110000000,  0.527976350000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.781876110000000,  0.527976350000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 43    coordinates: [  0.862449780000000,  0.199753900000000,  0.275583330000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.862449780000000,  0.199753900000000,  0.775583330000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 45    coordinates: [  0.862449780000000,  0.800246100000000,  0.025583330000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.862449780000000,  0.800246100000000,  0.525583330000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 47    coordinates: [  0.781876110000000,  0.472023650000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.781876110000000,  0.472023650000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 49    coordinates: [  0.000000000000000,  0.087818700000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.000000000000000,  0.087818700000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 51    coordinates: [  0.000000000000000,  0.607743210000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.000000000000000,  0.607743210000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 53    coordinates: [  0.862449780000000,  0.199753900000000,  0.474416670000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.862449780000000,  0.199753900000000,  0.974416670000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 55    coordinates: [  0.000000000000000,  0.912181300000000,  0.375000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.000000000000000,  0.912181300000000,  0.875000000000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 57    coordinates: [  0.137550220000000,  0.800246100000000,  0.224416670000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.137550220000000,  0.800246100000000,  0.724416670000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 59    coordinates: [  0.000000000000000,  0.392256790000000,  0.125000000000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.000000000000000,  0.392256790000000,  0.625000000000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 61    coordinates: [  0.137550220000000,  0.199753900000000,  0.474416670000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.137550220000000,  0.199753900000000,  0.974416670000000 ]    mass: 18.998403    reduced_to: 61  - 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