# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a669df3-aa63-4dd9-a3e3-a3cc6cb3bbad/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 K3CO3F / R-3c (167) / materials id 8773](https://mdr.nims.go.jp/datasets/69e2a123-d66e-4328-bfd2-949d2e546eeb)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     3.751021776666670,     2.165653429999998,     5.404957223333328 ] # a  - [    -3.751021773333329,     2.165653429999998,     5.404957223333328 ] # b  - [    -0.000000003333329,    -4.331306860000002,     5.404957223333328 ] # c  points:  - symbol: C  # 1    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 12.010700  - symbol: C  # 2    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 12.010700  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.423863780000003,  0.076136230000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.423863780000000,  0.076136230000003,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.076136230000000,  0.250000000000003,  0.423863780000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.576136230000001,  0.923863780000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.923863780000000,  0.750000000000001,  0.576136230000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.576136230000000,  0.923863780000001,  0.750000000000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.823457730000001,  0.676542270000000 ]    mass: 39.098300  - symbol: K  # 12    coordinates: [  0.823457730000000,  0.676542270000001,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 13    coordinates: [  0.676542270000000,  0.250000000000001,  0.823457730000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.750000000000000,  0.176542270000000,  0.323457720000000 ]    mass: 39.098300  - symbol: K  # 15    coordinates: [  0.176542270000000,  0.323457720000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.323457720000000,  0.750000000000000,  0.176542270000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.133297013451755,     0.076959066550415,     0.061671780101113 ] # a*  - [    -0.133297013451755,     0.076959066755584,     0.061671780101113 ] # b*  - [     0.000000000000000,    -0.153918133305999,     0.061671780101113 ] # c*unit_cell:  lattice:  - [     7.502043550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.751021770000000,     6.496960290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.214871670000001 ] # c  points:  - symbol: C  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.840530440000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.507197110000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.159469560000000,  0.492802890000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.492802890000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.507197110000000,  0.840530440000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.159469560000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.173863780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.173863780000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.826136220000000,  0.826136220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.826136220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.173863780000000,  0.173863780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.826136220000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.507197110000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.840530440000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.492802890000000,  0.159469560000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.159469560000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.840530440000000,  0.507197110000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.492802890000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.573457730000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.573457730000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.426542270000000,  0.426542270000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.666666670000000,  0.759875610000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.093208940000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.240124390000000,  0.906791060000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.666666670000000,  0.906791060000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 38    coordinates: [  0.240124390000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 39    coordinates: [  0.093208940000000,  0.759875610000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.333333330000000,  0.093208940000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 41    coordinates: [  0.759875610000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 42    coordinates: [  0.906791060000000,  0.240124390000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 43    coordinates: [  0.333333330000000,  0.240124390000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 44    coordinates: [  0.906791060000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 45    coordinates: [  0.759875610000000,  0.093208940000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.426542270000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 47    coordinates: [  0.426542270000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 48    coordinates: [  0.573457730000000,  0.573457730000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 36supercell:  lattice:  - [     7.502043550000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.751021770000000,     6.496960290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.214871670000001 ] # c  points:  - symbol: C  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 12.010700    reduced_to: 2  - symbol: C  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 12.010700    reduced_to: 1  - symbol: C  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 12.010700    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.333333330000000,  0.840530440000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.507197110000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.159469560000000,  0.492802890000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.333333330000000,  0.492802890000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.507197110000000,  0.840530440000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.159469560000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.173863780000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.173863780000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.826136220000000,  0.826136220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.826136220000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.173863780000000,  0.173863780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.826136220000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.507197110000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.840530440000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.492802890000000,  0.159469560000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.666666670000000,  0.159469560000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.840530440000000,  0.507197110000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.492802890000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 18.998403    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.573457730000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 32    coordinates: [  0.573457730000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.426542270000000,  0.426542270000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.666666670000000,  0.759875610000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.093208940000000,  0.333333330000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.240124390000000,  0.906791060000000,  0.083333330000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.666666670000000,  0.906791060000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 38    coordinates: [  0.240124390000000,  0.333333330000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 39    coordinates: [  0.093208940000000,  0.759875610000000,  0.583333330000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 40    coordinates: [  0.333333330000000,  0.093208940000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 41    coordinates: [  0.759875610000000,  0.666666670000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 42    coordinates: [  0.906791060000000,  0.240124390000000,  0.416666670000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 43    coordinates: [  0.333333330000000,  0.240124390000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 31  - symbol: K  # 44    coordinates: [  0.906791060000000,  0.666666670000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 32  - symbol: K  # 45    coordinates: [  0.759875610000000,  0.093208940000000,  0.916666670000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 46    coordinates: [  0.000000000000000,  0.426542270000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 47    coordinates: [  0.426542270000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 48    coordinates: [  0.573457730000000,  0.573457730000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.6190774900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001228000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011256200000000, -0.0015219900000000,  0.0000004200000000 ]  - [   0.0055605200000000,  0.0000170600000000,  0.0000010000000000 ]  - [   0.0011256200000000,  0.0015219900000000, -0.0000004200000000 ]  - [   0.0055605200000000, -0.0000170600000000, -0.0000010000000000 ]  - [   0.0001095300000000, -0.0001179400000000, -0.0000035900000000 ]  - [  -0.0000480300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001095300000000,  0.0001179400000000,  0.0000035900000000 ]  - [   0.1483300100000000, -0.1036136700000000, -0.0002671500000000 ]  - [   0.1483300100000000,  0.1036136700000000,  0.0002671500000000 ]  - [   0.3074311100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006436300000000,  0.0007301500000000,  0.0013633500000000 ]  - [  -0.0038595000000000,  0.0022932700000000, -0.0023088100000000 ]  - [  -0.0034022100000000, -0.0009318200000000,  0.0009582200000000 ]  - [  -0.0008923000000000,  0.0011036900000000,  0.0009778600000000 ]  - [  -0.0000660900000000,  0.0004878400000000, -0.0003792500000000 ]  - [  -0.0006092100000000,  0.0000860200000000, -0.0005984200000000 ]  - [  -0.0034022100000000,  0.0009318200000000, -0.0009582200000000 ]  - [  -0.0038595000000000, -0.0022932700000000,  0.0023088100000000 ]  - [  -0.0006436300000000, -0.0007301500000000, -0.0013633500000000 ]  - [  -0.0000660900000000, -0.0004878400000000,  0.0003792500000000 ]  - 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