# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/35b99fa5-3535-493e-844f-1a2bd13605bd/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 KTe3O6F / R-3 (148) / materials id 554818](https://mdr.nims.go.jp/datasets/0aa088c3-12fd-470d-9926-8902c77fb1db)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     4.740109873333338,     2.736703716666664,     4.604834999999995 ] # a  - [    -4.740109876666661,     2.736703706666664,     4.604834999999995 ] # b  - [     0.000000003333339,    -5.473407423333335,     4.604834999999995 ] # c  points:  - symbol: K  # 1    coordinates: [  0.151502160000000,  0.151502170000003,  0.151502160000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.848497840000000,  0.848497850000002,  0.848497840000000 ]    mass: 39.098300  - symbol: Te # 3    coordinates: [  0.874299640000000,  0.645317280000001,  0.363435720000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.636564280000000,  0.125700370000000,  0.354682700000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.354682700000000,  0.636564290000000,  0.125700360000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.363435720000000,  0.874299620000001,  0.645317300000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.645317300000000,  0.363435700000001,  0.874299640000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.125700360000000,  0.354682710000000,  0.636564280000000 ]    mass: 127.600000  - symbol: O  # 9    coordinates: [  0.451850610000000,  0.952761340000001,  0.347890830000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.952761330000000,  0.347890840000001,  0.451850610000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.652109170000000,  0.548149370000000,  0.047238670000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.347890830000000,  0.451850620000001,  0.952761330000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.061228240000000,  0.654878750000003,  0.144718240000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.654878760000000,  0.144718230000003,  0.061228240000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.144718240000000,  0.061228230000003,  0.654878760000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.548149390000000,  0.047238650000000,  0.652109170000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.938771770000000,  0.345121260000001,  0.855281760000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.855281760000000,  0.938771780000001,  0.345121250000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.345121250000000,  0.855281770000001,  0.938771770000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.047238670000000,  0.652109150000000,  0.548149390000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.651506910000000,  0.651506920000001,  0.651506910000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.348493080000000,  0.348493090000000,  0.348493080000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.105482786872213,     0.060900515511403,     0.072387682367193 ] # a*  - [    -0.105482787000692,     0.060900515382924,     0.072387682367193 ] # b*  - [     0.000000000128479,    -0.121801030894328,     0.072387682367193 ] # c*unit_cell:  lattice:  - [     9.480219750000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.740109880000000,     8.210111130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.814505000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.818168830000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.515164510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.151502160000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.848497840000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.484835490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.181831170000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Te # 7    coordinates: [  0.579948760000000,  0.930915160000000,  0.294350880000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.597581830000000,  0.684299750000000,  0.038982450000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.315700250000000,  0.913282090000000,  0.038982450000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.069084840000000,  0.649033580000000,  0.294350880000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.350966420000000,  0.420051240000000,  0.294350880000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.086717910000000,  0.402418170000000,  0.038982450000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.246615430000000,  0.264248490000000,  0.627684210000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 14    coordinates: [  0.264248490000000,  0.017633090000000,  0.372315790000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 15    coordinates: [  0.982366910000000,  0.246615430000000,  0.372315790000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 16    coordinates: [  0.735751510000000,  0.982366910000000,  0.627684210000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 17    coordinates: [  0.017633090000000,  0.753384570000000,  0.627684210000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 18    coordinates: [  0.753384570000000,  0.735751510000000,  0.372315790000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 19    coordinates: [  0.913282090000000,  0.597581830000000,  0.961017550000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 20    coordinates: [  0.930915160000000,  0.350966420000000,  0.705649120000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 21    coordinates: [  0.649033580000000,  0.579948760000000,  0.705649120000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 22    coordinates: [  0.402418170000000,  0.315700250000000,  0.961017550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 23    coordinates: [  0.684299750000000,  0.086717910000000,  0.961017550000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 24    coordinates: [  0.420051240000000,  0.069084840000000,  0.705649120000000 ]    mass: 127.600000    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.201016350000000,  0.902943430000000,  0.250834260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.701927070000000,  0.798983650000000,  0.250834260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.569610100000000,  0.035260400000000,  0.082499070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.097056570000000,  0.298072930000000,  0.250834260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.107619830000000,  0.808890170000000,  0.953608410000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.701270350000000,  0.892380170000000,  0.953608410000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.191109830000000,  0.298729650000000,  0.953608410000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.465650320000000,  0.430389900000000,  0.082499070000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.559046840000000,  0.524443170000000,  0.379724930000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.475556830000000,  0.034603680000000,  0.379724930000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.965396320000000,  0.440953160000000,  0.379724930000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.964739600000000,  0.534349680000000,  0.082499070000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.867683020000000,  0.236276760000000,  0.584167590000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.368593740000000,  0.132316980000000,  0.584167590000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.236276760000000,  0.368593740000000,  0.415832410000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.763723240000000,  0.631406260000000,  0.584167590000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 41    coordinates: [  0.774286490000000,  0.142223500000000,  0.286941740000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 42    coordinates: [  0.367937020000000,  0.225713510000000,  0.286941740000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 43    coordinates: [  0.857776500000000,  0.632062980000000,  0.286941740000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 44    coordinates: [  0.132316980000000,  0.763723240000000,  0.415832410000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 45    coordinates: [  0.225713510000000,  0.857776500000000,  0.713058260000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.142223500000000,  0.367937020000000,  0.713058260000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 47    coordinates: [  0.632062980000000,  0.774286490000000,  0.713058260000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 48    coordinates: [  0.631406260000000,  0.867683020000000,  0.415832410000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 49    coordinates: [  0.534349680000000,  0.569610100000000,  0.917500930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.035260400000000,  0.465650320000000,  0.917500930000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 51    coordinates: [  0.902943430000000,  0.701927070000000,  0.749165740000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 52    coordinates: [  0.430389900000000,  0.964739600000000,  0.917500930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 53    coordinates: [  0.440953160000000,  0.475556830000000,  0.620275070000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.034603680000000,  0.559046840000000,  0.620275070000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 55    coordinates: [  0.524443170000000,  0.965396320000000,  0.620275070000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 56    coordinates: [  0.798983650000000,  0.097056570000000,  0.749165740000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 57    coordinates: [  0.892380170000000,  0.191109830000000,  0.046391590000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.808890170000000,  0.701270350000000,  0.046391590000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 59    coordinates: [  0.298729650000000,  0.107619830000000,  0.046391590000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.298072930000000,  0.201016350000000,  0.749165740000000 ]    mass: 15.999400    reduced_to: 36  - symbol: F  # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.318173580000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.333333330000000,  0.666666670000000,  0.015159750000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.651506920000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.348493080000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.984840250000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 66    coordinates: [  0.666666670000000,  0.333333330000000,  0.681826420000000 ]    mass: 18.998403    reduced_to: 62supercell:  lattice:  - [     9.480219750000000,     0.000000010000000,     0.000000000000000 ] # a  - [    -4.740109880000000,     8.210111130000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.814505000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.818168830000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.515164510000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.151502160000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.848497840000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.484835490000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.181831170000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Te # 7    coordinates: [  0.579948760000000,  0.930915160000000,  0.294350880000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.597581830000000,  0.684299750000000,  0.038982450000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.315700250000000,  0.913282090000000,  0.038982450000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.069084840000000,  0.649033580000000,  0.294350880000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.350966420000000,  0.420051240000000,  0.294350880000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.086717910000000,  0.402418170000000,  0.038982450000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.246615430000000,  0.264248490000000,  0.627684210000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 14    coordinates: [  0.264248490000000,  0.017633090000000,  0.372315790000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 15    coordinates: [  0.982366910000000,  0.246615430000000,  0.372315790000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 16    coordinates: [  0.735751510000000,  0.982366910000000,  0.627684210000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 17    coordinates: [  0.017633090000000,  0.753384570000000,  0.627684210000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 18    coordinates: [  0.753384570000000,  0.735751510000000,  0.372315790000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 19    coordinates: [  0.913282090000000,  0.597581830000000,  0.961017550000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 20    coordinates: [  0.930915160000000,  0.350966420000000,  0.705649120000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Te # 21    coordinates: [  0.649033580000000,  0.579948760000000,  0.705649120000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 22    coordinates: [  0.402418170000000,  0.315700250000000,  0.961017550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 23    coordinates: [  0.684299750000000,  0.086717910000000,  0.961017550000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 24    coordinates: [  0.420051240000000,  0.069084840000000,  0.705649120000000 ]    mass: 127.600000    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.201016350000000,  0.902943430000000,  0.250834260000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.701927070000000,  0.798983650000000,  0.250834260000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.569610100000000,  0.035260400000000,  0.082499070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.097056570000000,  0.298072930000000,  0.250834260000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.107619830000000,  0.808890170000000,  0.953608410000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.701270350000000,  0.892380170000000,  0.953608410000000 ]    mass: 15.999400    reduced_to: 30  - 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