# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/153004f0-f85c-4e8b-a8d3-c9577b2f8e2d/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 KNbO3 / R3m (160) / materials id 7375](https://mdr.nims.go.jp/datasets/466cecde-7048-4f4d-b280-41ac8ee5a975)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     2.855797840000003,     1.648795653333332,     2.338434393333331 ] # a  - [    -2.855797839999997,     1.648795653333332,     2.338434393333331 ] # b  - [     0.000000000000003,    -3.297591306666668,     2.338434393333331 ] # c  points:  - symbol: O  # 1    coordinates: [  0.471288760000000,  0.471288760000002,  0.970018330000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.970018330000000,  0.471288760000002,  0.471288760000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.471288760000000,  0.970018330000002,  0.471288760000000 ]    mass: 15.999400  - symbol: K  # 4    coordinates: [  0.984904540000000,  0.984904540000003,  0.984904540000000 ]    mass: 39.098300  - symbol: Nb # 5    coordinates: [  0.495999600000000,  0.495999600000002,  0.495999600000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.175082421100227,     0.101083882850928,     0.142545514333708 ] # a*  - [    -0.175082421100227,     0.101083882850928,     0.142545514333709 ] # b*  - [     0.000000000000000,    -0.202167765701857,     0.142545514333708 ] # c*unit_cell:  lattice:  - [     5.711595680000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.855797840000000,     4.946386960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.015303180000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.833756810000000,  0.667513620000000,  0.637531950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.332486380000000,  0.166243190000000,  0.637531950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.833756810000000,  0.166243190000000,  0.637531950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500423470000000,  0.000846960000000,  0.970865290000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.999153040000000,  0.499576530000000,  0.970865290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 6    coordinates: [  0.500423470000000,  0.499576530000000,  0.970865290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 7    coordinates: [  0.167090140000000,  0.334180290000000,  0.304198620000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.665819710000000,  0.832909860000000,  0.304198620000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.167090140000000,  0.832909860000000,  0.304198620000000 ]    mass: 15.999400    reduced_to: 3  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.984904540000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.318237870000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.651571210000000 ]    mass: 39.098300    reduced_to: 10  - symbol: Nb # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.495999600000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.829332930000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.162666270000000 ]    mass: 92.906380    reduced_to: 13supercell:  lattice:  - [    11.423191360000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.711595680000000,     9.892773920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.030606360000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.416878405000000,  0.333756810000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.916878405000000,  0.333756810000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.416878405000000,  0.833756810000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.916878405000000,  0.833756810000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.416878405000000,  0.333756810000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.916878405000000,  0.333756810000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.416878405000000,  0.833756810000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.916878405000000,  0.833756810000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.166243190000000,  0.083121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.666243190000000,  0.083121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.166243190000000,  0.583121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.666243190000000,  0.583121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.166243190000000,  0.083121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.666243190000000,  0.083121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.166243190000000,  0.583121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.666243190000000,  0.583121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.416878405000000,  0.083121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.916878405000000,  0.083121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.416878405000000,  0.583121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.916878405000000,  0.583121595000000,  0.318765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.416878405000000,  0.083121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.916878405000000,  0.083121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.416878405000000,  0.583121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.916878405000000,  0.583121595000000,  0.818765975000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.250211735000000,  0.000423480000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.750211735000000,  0.000423480000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.250211735000000,  0.500423480000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.750211735000000,  0.500423480000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.250211735000000,  0.000423480000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.750211735000000,  0.000423480000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.250211735000000,  0.500423480000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.750211735000000,  0.500423480000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.499576520000000,  0.249788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.999576520000000,  0.249788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.499576520000000,  0.749788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.999576520000000,  0.749788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.499576520000000,  0.249788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.999576520000000,  0.249788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.499576520000000,  0.749788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.999576520000000,  0.749788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 41    coordinates: [  0.250211735000000,  0.249788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.750211735000000,  0.249788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.250211735000000,  0.749788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.750211735000000,  0.749788265000000,  0.485432645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.250211735000000,  0.249788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.750211735000000,  0.249788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.250211735000000,  0.749788265000000,  0.985432645000000 ]    mass: 15.999400    reduced_to: 17  - 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symbol: Nb # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.581333135000000 ]    mass: 92.906380    reduced_to: 97born_effective_charge:- # 1 (O)  - [ -1.499398010000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -4.998024970000000,  2.269404010000000 ]  - [  0.000000000000000,  2.103395690000001, -2.882503860000000 ]- # 2 (O)  - [ -4.123368230000003, -1.514949914386132, -1.965361526086823 ]  - [ -1.514949911338989, -2.374054749999997, -1.134702004999999 ]  - [ -1.821594099918737, -1.051697844999997, -2.882503860000000 ]- # 3 (O)  - [ -4.123368229999995,  1.514949914386136,  1.965361526086824 ]  - [  1.514949911338985, -2.374054750000000, -1.134702005000000 ]  - [  1.821594099918737, -1.051697845000004, -2.882503860000004 ]- # 4 (K)  - [  1.170488060000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.170488060000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.148937930000000 ]- # 5 (Nb)  - [  8.575646409999999, -0.000000000000000, -0.000000000000000 ]  - 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