# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8714b19-70b1-481d-9863-1099c5c57cf5/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 K3Ta3(BO6)2 / P-62m (189) / materials id 9870](https://mdr.nims.go.jp/datasets/76c520ea-fa3b-4181-9343-ff5607bb5a8a)

## 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: "P-62m"  number: 189  Hall_symbol: "P -6 -2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     8.823469370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.411734680000000,     7.641348630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.910901780000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.502364840000000,  0.188417890000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.188417890000000,  0.502364840000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.313946950000000,  0.811582110000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.497635160000000,  0.686053050000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.686053050000000,  0.497635160000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.811582110000000,  0.313946950000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.264205470000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.735794530000000,  0.735794530000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.264205470000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.821259050000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.178740950000000,  0.178740950000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.821259050000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.596325750000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 16    coordinates: [  0.403674250000000,  0.403674250000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 17    coordinates: [  0.596325750000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Ta # 18    coordinates: [  0.000000000000000,  0.246632590000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 19    coordinates: [  0.753367410000000,  0.753367410000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 20    coordinates: [  0.246632590000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.113334104541692,     0.065433475639408,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.130866951427133,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.255695503557238 ] # c*unit_cell:  lattice:  - [     8.823469370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.411734680000000,     7.641348630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.910901780000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.502364840000000,  0.188417890000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.188417890000000,  0.502364840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.313946950000000,  0.811582110000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.497635160000000,  0.686053050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.686053050000000,  0.497635160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.811582110000000,  0.313946950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.264205470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.735794530000000,  0.735794530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.264205470000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.821259050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.178740950000000,  0.178740950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.821259050000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.000000000000000,  0.596325750000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 15  - symbol: K  # 16    coordinates: [  0.403674250000000,  0.403674250000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 16  - symbol: K  # 17    coordinates: [  0.596325750000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 17  - symbol: Ta # 18    coordinates: [  0.000000000000000,  0.246632590000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 18  - symbol: Ta # 19    coordinates: [  0.753367410000000,  0.753367410000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.246632590000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 20supercell:  lattice:  - [     8.823469370000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.411734680000000,     7.641348630000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.732705340000001 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333333333333 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666666666667 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333333333333 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666666666667 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.502364840000000,  0.188417890000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.502364840000000,  0.188417890000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.502364840000000,  0.188417890000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.188417890000000,  0.502364840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.188417890000000,  0.502364840000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.188417890000000,  0.502364840000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.313946950000000,  0.811582110000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.313946950000000,  0.811582110000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.313946950000000,  0.811582110000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.497635160000000,  0.686053050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.497635160000000,  0.686053050000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.497635160000000,  0.686053050000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.686053050000000,  0.497635160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.686053050000000,  0.497635160000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.686053050000000,  0.497635160000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.811582110000000,  0.313946950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.811582110000000,  0.313946950000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.811582110000000,  0.313946950000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.264205470000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.264205470000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.264205470000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.735794530000000,  0.735794530000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.735794530000000,  0.735794530000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.735794530000000,  0.735794530000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.264205470000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.264205470000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.264205470000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.821259050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.821259050000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.821259050000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.178740950000000,  0.178740950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.178740950000000,  0.178740950000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.178740950000000,  0.178740950000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.821259050000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.821259050000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.821259050000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 40  - symbol: K  # 43    coordinates: [  0.000000000000000,  0.596325750000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.000000000000000,  0.596325750000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 45    coordinates: [  0.000000000000000,  0.596325750000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 46    coordinates: [  0.403674250000000,  0.403674250000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.403674250000000,  0.403674250000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 48    coordinates: [  0.403674250000000,  0.403674250000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 49    coordinates: [  0.596325750000000,  0.000000000000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.596325750000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.596325750000000,  0.000000000000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 49  - symbol: Ta # 52    coordinates: [  0.000000000000000,  0.246632590000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 52  - symbol: Ta # 53    coordinates: [  0.000000000000000,  0.246632590000000,  0.333333333333333 ]    mass: 180.947880    reduced_to: 52  - symbol: Ta # 54    coordinates: [  0.000000000000000,  0.246632590000000,  0.666666666666667 ]    mass: 180.947880    reduced_to: 52  - symbol: Ta # 55    coordinates: [  0.753367410000000,  0.753367410000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 55  - symbol: Ta # 56    coordinates: [  0.753367410000000,  0.753367410000000,  0.333333333333333 ]    mass: 180.947880    reduced_to: 55  - symbol: Ta # 57    coordinates: [  0.753367410000000,  0.753367410000000,  0.666666666666667 ]    mass: 180.947880    reduced_to: 55  - symbol: Ta # 58    coordinates: [  0.246632590000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.246632590000000,  0.000000000000000,  0.333333333333333 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 60    coordinates: [  0.246632590000000,  0.000000000000000,  0.666666666666667 ]    mass: 180.947880    reduced_to: 58born_effective_charge:- # 1 (B)  - [  4.237357750000000, -0.492694050000000,  0.000000000000000 ]  - [  0.492694050000000,  4.237357750000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.358868570000000 ]- # 2 (B)  - [  4.237357749822467,  0.492694050307496,  0.000000000000000 ]  - [ -0.492694049692503,  4.237357750177534,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.358868570000000 ]- # 3 (O)  - [ -3.252723400000000, -1.959258200000000,  0.000000000000000 ]  - [ -1.517967670000000, -3.286307280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.110485730000000 ]- # 4 (O)  - [ -1.772228342177948, -0.663203452031711,  0.000000000000000 ]  - [ -1.104493979849430, -4.766802337822051,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.110485730000000 ]- # 5 (O)  - [ -3.252723397435978,  1.959258200000000,  0.000000000000000 ]  - [  1.517967669956050, -3.286307282564021,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.110485730000000 ]- # 6 (O)  - [ -4.783594279952946, -0.634118956550466,  0.000000000000000 ]  - [ -1.075409480473481, -1.755436400047054,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.110485730000000 ]- # 7 (O)  - [ -1.772228341310034,  0.663203452031711,  0.000000000000000 ]  - [  1.104493975930522, -4.766802338689966,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.110485730000000 ]- # 8 (O)  - [ -4.783594279123094,  0.634118956550466,  0.000000000000000 ]  - [  1.075409484436338, -1.755436400876906,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.110485730000000 ]- # 9 (O)  - [ -1.319413050000000,  0.049965930000000,  0.000000000000000 ]  - [  0.049965930000000, -1.377108740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.830547020000000 ]- # 10 (O)  - [ -1.319413052796285, -0.049965931693767,  0.000000000000000 ]  - [ -0.049965931535104, -1.377108737203715,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.830547020000000 ]- # 11 (O)  - [ -1.405956582203715,  0.000000001518142,  0.000000000000000 ]  - [  0.000000001710730, -1.290565207796285,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.830547020000000 ]- # 12 (O)  - [ -4.261934100000000, -1.614356860000000,  0.000000000000000 ]  - [ -1.614356860000000, -2.397835360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.361756390000000 ]- # 13 (O)  - [ -4.261934096533679,  1.614356864564413,  0.000000000000000 ]  - [  1.614356859438151, -2.397835363466323,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.361756390000000 ]- # 14 (O)  - [ -1.465785993466322,  0.000000001109900,  0.000000000000000 ]  - [ -0.000000005112464, -5.193983466533679,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.361756390000000 ]- # 15 (K)  - [  1.112164960000000, -0.218186880000000,  0.000000000000000 ]  - [ -0.218186880000000,  1.364105470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.215785460000000 ]- # 16 (K)  - [  1.112164961647533,  0.218186881297621,  0.000000000000000 ]  - [  0.218186880604786,  1.364105468352467,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.215785460000000 ]- # 17 (K)  - [  1.490075723352467, -0.000000000530715,  0.000000000000000 ]  - [ -0.000000001371692,  0.986194706647533,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.215785460000000 ]- # 18 (Ta)  - [  6.851142110000000, -0.524800680000000,  0.000000000000000 ]  - [ -0.524800680000000,  7.457129740000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.958243700000001 ]- # 19 (Ta)  - [  6.851142111696653,  0.524800681812794,  0.000000000000000 ]  - [  0.524800680146332,  7.457129738303347,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.958243700000001 ]- # 20 (Ta)  - [  7.760123553303348,  0.000000000031831,  0.000000000000000 ]  - [ -0.000000001990956,  6.548148296696652,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.958243700000001 ]dielectric_constant:  - [  4.179761520000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.179761530000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.393346340000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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