# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f4c7c93-7cd4-4c0f-91b2-693505fd39ca/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 K3NaTh2O6 / C2/c (15) / materials id 17850](https://mdr.nims.go.jp/datasets/6d70bfc7-3c84-4c25-81fa-bb7bc2b97abc)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.141119355000000,    -5.443226545000000,     0.001057185000000 ] # a  - [     3.141119355000000,     5.443226545000000,     0.001057185000000 ] # b  - [    -2.096663860000000,     0.000000000000000,    12.450283470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.420172060000000,  0.883902260000000,  0.153063140000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.116097740000000,  0.579827940000000,  0.346936860000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.579827940000000,  0.116097740000000,  0.846936860000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.883902260000000,  0.420172060000000,  0.653063140000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.681489460000000,  0.514248300000000,  0.152619500000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.485751700000000,  0.318510540000000,  0.347380500000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.251201360000000,  0.051278040000000,  0.653480210000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.514248300000000,  0.681489460000000,  0.652619500000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.051278040000000,  0.251201360000000,  0.153480210000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.748798640000000,  0.948721960000000,  0.346519790000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.948721960000000,  0.748798640000000,  0.846519790000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.318510540000000,  0.485751700000000,  0.847380500000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.916049290000000,  0.083950710000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.083950710000000,  0.916049290000000,  0.250000000000000 ]    mass: 22.989769  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.688258950000000,  0.844233150000000,  0.000143240000000 ]    mass: 39.098300  - symbol: K  # 18    coordinates: [  0.155766850000000,  0.311741050000000,  0.499856760000000 ]    mass: 39.098300  - symbol: K  # 19    coordinates: [  0.844233150000000,  0.688258950000000,  0.500143240000000 ]    mass: 39.098300  - symbol: K  # 20    coordinates: [  0.311741050000000,  0.155766850000000,  0.999856760000000 ]    mass: 39.098300  - symbol: Th # 21    coordinates: [  0.749812800000000,  0.250187200000000,  0.250000000000000 ]    mass: 232.038060  - symbol: Th # 22    coordinates: [  0.250187200000000,  0.749812800000000,  0.750000000000000 ]    mass: 232.038060  - symbol: Th # 23    coordinates: [  0.417036740000000,  0.582963260000000,  0.250000000000000 ]    mass: 232.038060  - symbol: Th # 24    coordinates: [  0.582963260000000,  0.417036740000000,  0.750000000000000 ]    mass: 232.038060  reciprocal_lattice: # without 2pi  - [     0.159169902826342,    -0.091857282783735,     0.026804673456620 ] # a*  - [     0.159169902826342,     0.091857282783735,     0.026804673456620 ] # b*  - [    -0.000027031036542,    -0.000000000000000,     0.080314904268006 ] # c*unit_cell:  lattice:  - [     6.282238710000000,     0.000000000000000,     0.002114370000000 ] # a  - [     0.000000000000000,    10.886453090000000,     0.000000000000000 ] # b  - [    -2.096663860000000,     0.000000000000000,    12.450283470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.652037160000000,  0.231865100000000,  0.153063140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.347962840000000,  0.231865100000000,  0.346936860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.847962840000000,  0.268134900000000,  0.846936860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.152037160000000,  0.268134900000000,  0.653063140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.097868880000000,  0.416379420000000,  0.152619500000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.902131120000000,  0.416379420000000,  0.347380500000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.651239700000000,  0.400038340000000,  0.653480210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.597868880000000,  0.083620580000000,  0.652619500000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.151239700000000,  0.099961660000000,  0.153480210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.848760300000000,  0.099961660000000,  0.346519790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.348760300000000,  0.400038340000000,  0.846519790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.402131120000000,  0.083620580000000,  0.847380500000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.152037160000000,  0.731865100000000,  0.153063140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.847962840000000,  0.731865100000000,  0.346936860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.347962840000000,  0.768134900000000,  0.846936860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.652037160000000,  0.768134900000000,  0.653063140000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.597868880000000,  0.916379420000000,  0.152619500000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.402131120000000,  0.916379420000000,  0.347380500000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.151239700000000,  0.900038340000000,  0.653480210000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.097868880000000,  0.583620580000000,  0.652619500000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.651239700000000,  0.599961660000000,  0.153480210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.348760300000000,  0.599961660000000,  0.346519790000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.848760300000000,  0.900038340000000,  0.846519790000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.902131120000000,  0.583620580000000,  0.847380500000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.083950710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.416049290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.583950710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.916049290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 26  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 31    coordinates: [  0.766246050000000,  0.077987100000000,  0.000143240000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.233753950000000,  0.077987100000000,  0.499856760000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.266246050000000,  0.422012900000000,  0.500143240000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.733753950000000,  0.422012900000000,  0.999856760000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 29  - symbol: K  # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 30  - symbol: K  # 37    coordinates: [  0.266246050000000,  0.577987100000000,  0.000143240000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 38    coordinates: [  0.733753950000000,  0.577987100000000,  0.499856760000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 39    coordinates: [  0.766246050000000,  0.922012900000000,  0.500143240000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.233753950000000,  0.922012900000000,  0.999856760000000 ]    mass: 39.098300    reduced_to: 34  - symbol: Th # 41    coordinates: [  0.000000000000000,  0.250187200000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 41  - symbol: Th # 42    coordinates: [  0.500000000000000,  0.249812800000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 42  - symbol: Th # 43    coordinates: [  0.500000000000000,  0.082963260000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 43  - symbol: Th # 44    coordinates: [  0.000000000000000,  0.417036740000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 44  - symbol: Th # 45    coordinates: [  0.500000000000000,  0.750187200000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 41  - symbol: Th # 46    coordinates: [  0.000000000000000,  0.749812800000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 42  - symbol: Th # 47    coordinates: [  0.000000000000000,  0.582963260000000,  0.250000000000000 ]    mass: 232.038060    reduced_to: 43  - symbol: Th # 48    coordinates: [  0.500000000000000,  0.917036740000000,  0.750000000000000 ]    mass: 232.038060    reduced_to: 44supercell:  lattice:  - [    12.564477419999999,     0.000000000000000,     0.004228740000000 ] # a  - [     0.000000000000000,    10.886453090000000,     0.000000000000000 ] # b  - [    -2.096663860000000,     0.000000000000000,    12.450283470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.326018580000000,  0.231865100000000,  0.153063140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.826018580000000,  0.231865100000000,  0.153063140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.173981420000000,  0.231865100000000,  0.346936860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.673981420000000,  0.231865100000000,  0.346936860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.423981420000000,  0.268134900000000,  0.846936860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.923981420000000,  0.268134900000000,  0.846936860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.076018580000000,  0.268134900000000,  0.653063140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.576018580000000,  0.268134900000000,  0.653063140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.048934440000000,  0.416379420000000,  0.152619500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.548934440000000,  0.416379420000000,  0.152619500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.451065560000000,  0.416379420000000,  0.347380500000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.951065560000000,  0.416379420000000,  0.347380500000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.325619850000000,  0.400038340000000,  0.653480210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.825619850000000,  0.400038340000000,  0.653480210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.298934440000000,  0.083620580000000,  0.652619500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.798934440000000,  0.083620580000000,  0.652619500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.075619850000000,  0.099961660000000,  0.153480210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.575619850000000,  0.099961660000000,  0.153480210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.424380150000000,  0.099961660000000,  0.346519790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.924380150000000,  0.099961660000000,  0.346519790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.174380150000000,  0.400038340000000,  0.846519790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.674380150000000,  0.400038340000000,  0.846519790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.201065560000000,  0.083620580000000,  0.847380500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.701065560000000,  0.083620580000000,  0.847380500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.076018580000000,  0.731865100000000,  0.153063140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.576018580000000,  0.731865100000000,  0.153063140000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.423981420000000,  0.731865100000000,  0.346936860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.923981420000000,  0.731865100000000,  0.346936860000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 29    coordinates: [  0.173981420000000,  0.768134900000000,  0.846936860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.673981420000000,  0.768134900000000,  0.846936860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.326018580000000,  0.768134900000000,  0.653063140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.826018580000000,  0.768134900000000,  0.653063140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 33    coordinates: [  0.298934440000000,  0.916379420000000,  0.152619500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.798934440000000,  0.916379420000000,  0.152619500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.201065560000000,  0.916379420000000,  0.347380500000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.701065560000000,  0.916379420000000,  0.347380500000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 37    coordinates: [  0.075619850000000,  0.900038340000000,  0.653480210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.575619850000000,  0.900038340000000,  0.653480210000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.048934440000000,  0.583620580000000,  0.652619500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.548934440000000,  0.583620580000000,  0.652619500000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 41    coordinates: [  0.325619850000000,  0.599961660000000,  0.153480210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.825619850000000,  0.599961660000000,  0.153480210000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.174380150000000,  0.599961660000000,  0.346519790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.674380150000000,  0.599961660000000,  0.346519790000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 45    coordinates: [  0.424380150000000,  0.900038340000000,  0.846519790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.924380150000000,  0.900038340000000,  0.846519790000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.451065560000000,  0.583620580000000,  0.847380500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.951065560000000,  0.583620580000000,  0.847380500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: Na # 49    coordinates: [  0.000000000000000,  0.083950710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.500000000000000,  0.083950710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 51    coordinates: [  0.250000000000000,  0.416049290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.750000000000000,  0.416049290000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 53    coordinates: [  0.250000000000000,  0.583950710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 54    coordinates: [  0.750000000000000,  0.583950710000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 49  - 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