# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42c928ef-d793-4122-bce9-34d4954ef9da/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 K4BaTa6(Si2O13)2 / Amm2 (38) / materials id 677011](https://mdr.nims.go.jp/datasets/e14d7e67-03f6-4abc-b927-d5d860ce9319)

## 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: "Amm2"  number: 38  Hall_symbol: "A 2 -2"primitive_matrix:- [  1.000000000000000,  0.000000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.500000000000000, -0.500000000000000 ]- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.780794860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.851116960000000,     4.567832915000000 ] # b  - [     0.000000000000000,    -7.851116960000000,     4.567832915000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.001702680000000,  0.602678880000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.999999360000000,  0.598343160000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.598343160000000,  0.999999360000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.602678880000000,  0.001702680000000 ]    mass: 39.098300  - symbol: Ba # 5    coordinates: [  0.500000000000000,  0.392645430000000,  0.392645430000000 ]    mass: 137.327000  - symbol: Ta # 6    coordinates: [  0.752183310000000,  0.237779850000000,  0.998598210000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.247816690000000,  0.237779850000000,  0.998598210000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.247816690000000,  0.998598210000000,  0.237779850000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.752183310000000,  0.998598210000000,  0.237779850000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.249570750000000,  0.764033020000000,  0.764033020000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.750429250000000,  0.764033020000000,  0.764033020000000 ]    mass: 180.947880  - symbol: Si # 12    coordinates: [  0.790061990000000,  0.662979330000000,  0.335703310000000 ]    mass: 28.085500  - symbol: Si # 13    coordinates: [  0.209938010000000,  0.662979330000000,  0.335703310000000 ]    mass: 28.085500  - symbol: Si # 14    coordinates: [  0.790061990000000,  0.335703310000000,  0.662979330000000 ]    mass: 28.085500  - symbol: Si # 15    coordinates: [  0.209938010000000,  0.335703310000000,  0.662979330000000 ]    mass: 28.085500  - symbol: O  # 16    coordinates: [  0.236171120000000,  0.173842000000000,  0.173842000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.778212890000000,  0.778212890000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.719721230000000,  0.484421820000000,  0.183593920000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.280278770000000,  0.484421820000000,  0.183593920000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.716868470000000,  0.693394670000000,  0.515517390000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.283131530000000,  0.693394670000000,  0.515517390000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.663528860000000,  0.337611740000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.769286960000000,  0.001143900000000,  0.823033400000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.230713040000000,  0.001143900000000,  0.823033400000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.270694800000000,  0.817651820000000,  0.306111080000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.729305200000000,  0.817651820000000,  0.306111080000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.231129760000000,  0.002342280000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.277370250000000,  0.998667650000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.230713040000000,  0.823033400000000,  0.001143900000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.998667650000000,  0.277370250000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.002342280000000,  0.231129760000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.270694800000000,  0.306111080000000,  0.817651820000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.729305200000000,  0.306111080000000,  0.817651820000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.719721230000000,  0.183593920000000,  0.484421820000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.280278770000000,  0.183593920000000,  0.484421820000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.337611740000000,  0.663528860000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.763828880000000,  0.173842000000000,  0.173842000000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.716868470000000,  0.515517390000000,  0.693394670000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.283131530000000,  0.515517390000000,  0.693394670000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.769286960000000,  0.823033400000000,  0.001143900000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.730156530000000,  0.730156530000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.128521573694336,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.063685205881839,     0.109461096608434 ] # b*  - [     0.000000000000000,    -0.063685205881839,     0.109461096608434 ] # c*unit_cell:  lattice:  - [     7.780794860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.702233919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.135665830000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.199511900000000,  0.802190780000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.700828100000000,  0.299171260000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.299171900000000,  0.299171260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.800488100000000,  0.802190780000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.699511900000000,  0.302190780000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.200828100000000,  0.799171260000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.799171900000000,  0.799171260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.300488100000000,  0.302190780000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Ba # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.892645430000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ba # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.392645430000000 ]    mass: 137.327000    reduced_to: 9  - symbol: Ta # 11    coordinates: [  0.752183310000000,  0.119590820000000,  0.118189030000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.247816690000000,  0.119590820000000,  0.118189030000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.247816690000000,  0.880409180000000,  0.118189030000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.752183310000000,  0.880409180000000,  0.118189030000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.249570750000000,  0.500000000000000,  0.264033020000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.750429250000000,  0.500000000000000,  0.264033020000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Ta # 17    coordinates: [  0.752183310000000,  0.619590820000000,  0.618189030000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 18    coordinates: [  0.247816690000000,  0.619590820000000,  0.618189030000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 19    coordinates: [  0.247816690000000,  0.380409180000000,  0.618189030000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 20    coordinates: [  0.752183310000000,  0.380409180000000,  0.618189030000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 21    coordinates: [  0.249570750000000,  0.000000000000000,  0.764033020000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 22    coordinates: [  0.750429250000000,  0.000000000000000,  0.764033020000000 ]    mass: 180.947880    reduced_to: 16  - symbol: Si # 23    coordinates: [  0.790061990000000,  0.663638010000000,  0.999341320000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.209938010000000,  0.663638010000000,  0.999341320000000 ]    mass: 28.085500    reduced_to: 24  - symbol: Si # 25    coordinates: [  0.790061990000000,  0.336361990000000,  0.999341320000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.209938010000000,  0.336361990000000,  0.999341320000000 ]    mass: 28.085500    reduced_to: 26  - symbol: Si # 27    coordinates: [  0.790061990000000,  0.163638010000000,  0.499341320000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 28    coordinates: [  0.209938010000000,  0.163638010000000,  0.499341320000000 ]    mass: 28.085500    reduced_to: 24  - symbol: Si # 29    coordinates: [  0.790061990000000,  0.836361990000000,  0.499341320000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 30    coordinates: [  0.209938010000000,  0.836361990000000,  0.499341320000000 ]    mass: 28.085500    reduced_to: 26  - symbol: O  # 31    coordinates: [  0.236171120000000,  0.500000000000000,  0.673842000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.278212890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.719721230000000,  0.650413950000000,  0.834007870000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.280278770000000,  0.650413950000000,  0.834007870000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.716868470000000,  0.588938640000000,  0.104456030000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.283131530000000,  0.588938640000000,  0.104456030000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.662958560000000,  0.000570300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.769286960000000,  0.089055250000000,  0.912088650000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.230713040000000,  0.089055250000000,  0.912088650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.270694800000000,  0.755770370000000,  0.061881450000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.729305200000000,  0.755770370000000,  0.061881450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.614393740000000,  0.616736020000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.139351300000000,  0.138018950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.230713040000000,  0.910944750000000,  0.912088650000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.860648700000000,  0.138018950000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.385606260000000,  0.616736020000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.270694800000000,  0.244229630000000,  0.061881450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.729305200000000,  0.244229630000000,  0.061881450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.719721230000000,  0.349586050000000,  0.834007870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.280278770000000,  0.349586050000000,  0.834007870000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.337041440000000,  0.000570300000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.763828880000000,  0.500000000000000,  0.673842000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.716868470000000,  0.411061360000000,  0.104456030000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.283131530000000,  0.411061360000000,  0.104456030000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.769286960000000,  0.910944750000000,  0.912088650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.230156530000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.236171120000000,  0.000000000000000,  0.173842000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.778212890000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 59    coordinates: [  0.719721230000000,  0.150413950000000,  0.334007870000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.280278770000000,  0.150413950000000,  0.334007870000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 61    coordinates: [  0.716868470000000,  0.088938640000000,  0.604456030000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 62    coordinates: [  0.283131530000000,  0.088938640000000,  0.604456030000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 63    coordinates: [  0.000000000000000,  0.162958560000000,  0.500570300000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.769286960000000,  0.589055250000000,  0.412088650000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 65    coordinates: [  0.230713040000000,  0.589055250000000,  0.412088650000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 66    coordinates: [  0.270694800000000,  0.255770370000000,  0.561881450000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 67    coordinates: [  0.729305200000000,  0.255770370000000,  0.561881450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.114393740000000,  0.116736020000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.639351300000000,  0.638018950000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 70    coordinates: [  0.230713040000000,  0.410944750000000,  0.412088650000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.360648700000000,  0.638018950000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.885606260000000,  0.116736020000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 73    coordinates: [  0.270694800000000,  0.744229630000000,  0.561881450000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 74    coordinates: [  0.729305200000000,  0.744229630000000,  0.561881450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 75    coordinates: [  0.719721230000000,  0.849586050000000,  0.334007870000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 76    coordinates: [  0.280278770000000,  0.849586050000000,  0.334007870000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.837041440000000,  0.500570300000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 78    coordinates: [  0.763828880000000,  0.000000000000000,  0.173842000000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 79    coordinates: [  0.716868470000000,  0.911061360000000,  0.604456030000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 80    coordinates: [  0.283131530000000,  0.911061360000000,  0.604456030000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 81    coordinates: [  0.769286960000000,  0.410944750000000,  0.412088650000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.730156530000000 ]    mass: 15.999400    reduced_to: 56supercell:  lattice:  - [     7.780794860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.702233919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.135665830000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.199511900000000,  0.802190780000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.700828100000000,  0.299171260000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.299171900000000,  0.299171260000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.800488100000000,  0.802190780000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.699511900000000,  0.302190780000000 ]    mass: 39.098300    reduced_to: 1  - 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