# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/285321bd-19cc-4e4b-9700-3974a91f55dd/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 K3TmSi2O7 / P6_3/mcm (193) / materials id 16598](https://mdr.nims.go.jp/datasets/bac0fb03-869f-43bb-9abd-3fc561e06907)

## 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: "P6_3/mcm"  number: 193  Hall_symbol: "-P 6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.795029950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.897514970000000,     8.482744759999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.275411840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.411660660000000,  0.411660660000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.411660660000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.411660660000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.588339340000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.588339340000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.588339340000000,  0.588339340000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.824093210000000,  0.000000000000000,  0.149452780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.175906790000000,  0.175906790000000,  0.149452780000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.824093210000000,  0.149452780000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.175906790000000,  0.649452780000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.175906790000000,  0.175906790000000,  0.350547220000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.175906790000000,  0.000000000000000,  0.649452780000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.824093210000000,  0.824093210000000,  0.649452780000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.175906790000000,  0.000000000000000,  0.850547220000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.175906790000000,  0.850547220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.824093210000000,  0.350547220000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.824093210000000,  0.000000000000000,  0.350547220000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.824093210000000,  0.824093210000000,  0.850547220000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.322149240000000,  0.479258100000000,  0.090212720000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.157108860000000,  0.677850760000000,  0.090212720000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.520741900000000,  0.842891140000000,  0.090212720000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.479258100000000,  0.157108860000000,  0.590212720000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.677850760000000,  0.157108860000000,  0.409787280000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.677850760000000,  0.520741900000000,  0.590212720000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.842891140000000,  0.322149240000000,  0.590212720000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.157108860000000,  0.479258100000000,  0.909787280000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.520741900000000,  0.677850760000000,  0.909787280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.479258100000000,  0.322149240000000,  0.409787280000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.842891140000000,  0.520741900000000,  0.409787280000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.322149240000000,  0.842891140000000,  0.909787280000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.677850760000000,  0.520741900000000,  0.909787280000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.842891140000000,  0.322149240000000,  0.909787280000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.479258100000000,  0.157108860000000,  0.909787280000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.520741900000000,  0.842891140000000,  0.409787280000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.322149240000000,  0.842891140000000,  0.590212720000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.322149240000000,  0.479258100000000,  0.409787280000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.677850760000000,  0.157108860000000,  0.090212720000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.157108860000000,  0.479258100000000,  0.590212720000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.520741900000000,  0.677850760000000,  0.590212720000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.479258100000000,  0.322149240000000,  0.090212720000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.842891140000000,  0.520741900000000,  0.090212720000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.157108860000000,  0.677850760000000,  0.409787280000000 ]    mass: 15.999400  - symbol: Si # 43    coordinates: [  0.657783730000000,  0.000000000000000,  0.142345960000000 ]    mass: 28.085500  - symbol: Si # 44    coordinates: [  0.342216270000000,  0.342216270000000,  0.142345960000000 ]    mass: 28.085500  - symbol: Si # 45    coordinates: [  0.000000000000000,  0.657783730000000,  0.142345960000000 ]    mass: 28.085500  - symbol: Si # 46    coordinates: [  0.000000000000000,  0.342216270000000,  0.642345960000000 ]    mass: 28.085500  - symbol: Si # 47    coordinates: [  0.342216270000000,  0.342216270000000,  0.357654040000000 ]    mass: 28.085500  - symbol: Si # 48    coordinates: [  0.342216270000000,  0.000000000000000,  0.642345960000000 ]    mass: 28.085500  - symbol: Si # 49    coordinates: [  0.657783730000000,  0.657783730000000,  0.642345960000000 ]    mass: 28.085500  - symbol: Si # 50    coordinates: [  0.342216270000000,  0.000000000000000,  0.857654040000000 ]    mass: 28.085500  - symbol: Si # 51    coordinates: [  0.000000000000000,  0.342216270000000,  0.857654040000000 ]    mass: 28.085500  - symbol: Si # 52    coordinates: [  0.000000000000000,  0.657783730000000,  0.357654040000000 ]    mass: 28.085500  - symbol: Si # 53    coordinates: [  0.657783730000000,  0.000000000000000,  0.357654040000000 ]    mass: 28.085500  - symbol: Si # 54    coordinates: [  0.657783730000000,  0.657783730000000,  0.857654040000000 ]    mass: 28.085500  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 56    coordinates: [  0.332899750000000,  0.332899750000000,  0.908217280000000 ]    mass: 39.098300  - symbol: K  # 57    coordinates: [  0.332899750000000,  0.000000000000000,  0.408217280000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.332899750000000,  0.408217280000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.000000000000000,  0.667100250000000,  0.908217280000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.667100250000000,  0.000000000000000,  0.908217280000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.332899750000000,  0.332899750000000,  0.591782720000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.333333330000000,  0.666666670000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 67    coordinates: [  0.667100250000000,  0.000000000000000,  0.591782720000000 ]    mass: 39.098300  - symbol: K  # 68    coordinates: [  0.667100250000000,  0.667100250000000,  0.091782720000000 ]    mass: 39.098300  - symbol: K  # 69    coordinates: [  0.000000000000000,  0.332899750000000,  0.091782720000000 ]    mass: 39.098300  - symbol: K  # 70    coordinates: [  0.000000000000000,  0.667100250000000,  0.591782720000000 ]    mass: 39.098300  - symbol: K  # 71    coordinates: [  0.667100250000000,  0.667100250000000,  0.408217280000000 ]    mass: 39.098300  - symbol: K  # 72    coordinates: [  0.332899750000000,  0.000000000000000,  0.091782720000000 ]    mass: 39.098300  - symbol: Tm # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 75    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 76    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 77    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 78    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [     0.102092592376402,     0.058943185682925,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.117886371486203,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.070050518416427 ] # c*unit_cell:  lattice:  - [     9.795029950000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.897514970000000,     8.482744759999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.275411840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.411660660000000,  0.411660660000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.411660660000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.411660660000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.588339340000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.588339340000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.588339340000000,  0.588339340000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.824093210000000,  0.000000000000000,  0.149452780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.175906790000000,  0.175906790000000,  0.149452780000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.824093210000000,  0.149452780000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.175906790000000,  0.649452780000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.175906790000000,  0.175906790000000,  0.350547220000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.175906790000000,  0.000000000000000,  0.649452780000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.824093210000000,  0.824093210000000,  0.649452780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.175906790000000,  0.000000000000000,  0.850547220000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.175906790000000,  0.850547220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.824093210000000,  0.350547220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.824093210000000,  0.000000000000000,  0.350547220000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.824093210000000,  0.824093210000000,  0.850547220000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.322149240000000,  0.479258100000000,  0.090212720000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.157108860000000,  0.677850760000000,  0.090212720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.520741900000000,  0.842891140000000,  0.090212720000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.479258100000000,  0.157108860000000,  0.590212720000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.677850760000000,  0.157108860000000,  0.409787280000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.677850760000000,  0.520741900000000,  0.590212720000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.842891140000000,  0.322149240000000,  0.590212720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.157108860000000,  0.479258100000000,  0.909787280000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.520741900000000,  0.677850760000000,  0.909787280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.479258100000000,  0.322149240000000,  0.409787280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.842891140000000,  0.520741900000000,  0.409787280000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.322149240000000,  0.842891140000000,  0.909787280000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.677850760000000,  0.520741900000000,  0.909787280000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.842891140000000,  0.322149240000000,  0.909787280000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.479258100000000,  0.157108860000000,  0.909787280000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.520741900000000,  0.842891140000000,  0.409787280000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.322149240000000,  0.842891140000000,  0.590212720000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.322149240000000,  0.479258100000000,  0.409787280000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.677850760000000,  0.157108860000000,  0.090212720000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.157108860000000,  0.479258100000000,  0.590212720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.520741900000000,  0.677850760000000,  0.590212720000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.479258100000000,  0.322149240000000,  0.090212720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.842891140000000,  0.520741900000000,  0.090212720000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.157108860000000,  0.677850760000000,  0.409787280000000 ]    mass: 15.999400    reduced_to: 42  - symbol: Si # 43    coordinates: [  0.657783730000000,  0.000000000000000,  0.142345960000000 ]    mass: 28.085500    reduced_to: 43  - symbol: Si # 44    coordinates: [  0.342216270000000,  0.342216270000000,  0.142345960000000 ]    mass: 28.085500    reduced_to: 44  - symbol: Si # 45    coordinates: [  0.000000000000000,  0.657783730000000,  0.142345960000000 ]    mass: 28.085500    reduced_to: 45  - symbol: Si # 46    coordinates: [  0.000000000000000,  0.342216270000000,  0.642345960000000 ]    mass: 28.085500    reduced_to: 46  - symbol: Si # 47    coordinates: [  0.342216270000000,  0.342216270000000,  0.357654040000000 ]    mass: 28.085500    reduced_to: 47  - symbol: Si # 48    coordinates: [  0.342216270000000,  0.000000000000000,  0.642345960000000 ]    mass: 28.085500    reduced_to: 48  - symbol: Si # 49    coordinates: [  0.657783730000000,  0.657783730000000,  0.642345960000000 ]    mass: 28.085500    reduced_to: 49  - symbol: Si # 50    coordinates: [  0.342216270000000,  0.000000000000000,  0.857654040000000 ]    mass: 28.085500    reduced_to: 50  - symbol: Si # 51    coordinates: [  0.000000000000000,  0.342216270000000,  0.857654040000000 ]    mass: 28.085500    reduced_to: 51  - symbol: Si # 52    coordinates: [  0.000000000000000,  0.657783730000000,  0.357654040000000 ]    mass: 28.085500    reduced_to: 52  - symbol: Si # 53    coordinates: [  0.657783730000000,  0.000000000000000,  0.357654040000000 ]    mass: 28.085500    reduced_to: 53  - symbol: Si # 54    coordinates: [  0.657783730000000,  0.657783730000000,  0.857654040000000 ]    mass: 28.085500    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.332899750000000,  0.332899750000000,  0.908217280000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.332899750000000,  0.000000000000000,  0.408217280000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.332899750000000,  0.408217280000000 ]    mass: 39.098300    reduced_to: 58  - 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