# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5dd0e09-8af3-472c-9d78-b6fddeb83588/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 KNO3 / R32 (155) / materials id 676851](https://mdr.nims.go.jp/datasets/e35385a5-0e2c-48b0-9433-193014059fcb)

## 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: "R32"  number: 155  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:  - [     2.790497346666669,     1.611094393333331,     3.273531039999996 ] # a  - [    -2.790497343333330,     1.611094393333331,     3.273531039999996 ] # b  - [    -0.000000003333330,    -3.222188786666668,     3.273531039999996 ] # c  points:  - symbol: K  # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 39.098300  - symbol: N  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700  - symbol: O  # 3    coordinates: [  1.000000000000000,  0.773848750000000,  0.226151250000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.773848750000000,  0.226151250000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.226151240000000,  0.000000000000001,  0.773848750000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.179179529016896,     0.103449349124233,     0.101826843631620 ] # a*  - [    -0.179179529016896,     0.103449349494953,     0.101826843631620 ] # b*  - [     0.000000000000000,    -0.206898698619186,     0.101826843631620 ] # c*unit_cell:  lattice:  - [     5.580994690000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.790497340000000,     4.833283180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.820593120000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 14.006700    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.773848750000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.773848750000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.892817910000000,  0.559484580000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.666666670000000,  0.107182090000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 11    coordinates: [  0.440515420000000,  0.333333330000000,  0.333333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 12    coordinates: [  0.559484580000000,  0.892817910000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.333333330000000,  0.440515420000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.107182090000000,  0.666666670000000,  0.666666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.226151250000000,  0.226151250000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9supercell:  lattice:  - [    11.161989380000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.580994680000000,     9.666566359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.641186240000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.083333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.583333335000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.416666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.916666665000000 ]    mass: 39.098300    reduced_to: 1  - symbol: N  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 27    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 33    coordinates: [  0.333333335000000,  0.166666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 34    coordinates: [  0.833333335000000,  0.166666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 35    coordinates: [  0.333333335000000,  0.666666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 36    coordinates: [  0.833333335000000,  0.666666665000000,  0.166666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.666666665000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 41    coordinates: [  0.166666665000000,  0.333333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 42    coordinates: [  0.666666665000000,  0.333333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 43    coordinates: [  0.166666665000000,  0.833333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 44    coordinates: [  0.666666665000000,  0.833333335000000,  0.333333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 45    coordinates: [  0.166666665000000,  0.333333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 46    coordinates: [  0.666666665000000,  0.333333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 47    coordinates: [  0.166666665000000,  0.833333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: N  # 48    coordinates: [  0.666666665000000,  0.833333335000000,  0.833333335000000 ]    mass: 14.006700    reduced_to: 25  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.386924375000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.386924375000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.886924375000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.886924375000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.386924375000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.386924375000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.886924375000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - 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symbol: O  # 120    coordinates: [  0.613075625000000,  0.613075625000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 65born_effective_charge:- # 1 (K)  - [  1.235401730000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.235401730000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.146073820000000 ]- # 2 (N)  - [  2.766462340000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.766462340000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.080902870000000 ]- # 3 (O)  - [ -1.018478380000000,  0.546421000000000, -0.024613250000000 ]  - [  0.546421000000000, -1.649431000000000, -0.014210460000000 ]  - [ -0.047943690000000, -0.027680300000000, -0.408992230000000 ]- # 4 (O)  - [ -1.964907312161297, -0.000000002235259,  0.000000005618298 ]  - [ -0.000000000260391, -0.703002067838703,  0.028420929782102 ]  - [  0.000000002058948,  0.055360603467002, -0.408992230000000 ]- # 5 (O)  - [ -1.018478377838703, -0.546420998768894,  0.024613244381702 ]  - 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