# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f4253fb-05c8-4eaa-be76-506dcd0a5be6/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 Ba3Ti3(BO6)2 / P-62m (189) / materials id 11772](https://mdr.nims.go.jp/datasets/b81a0ef9-b9f8-4b00-9a5a-a625a14d4bf7)

## 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:  - [     8.784390810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.392195400000000,     7.607505600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.811964690000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.495781260000000,  0.815650830000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.815650830000000,  0.495781260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.680130430000000,  0.184349170000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.504218740000000,  0.319869570000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.319869570000000,  0.504218740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.184349170000000,  0.680130430000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.734816940000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.734816940000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.265183060000000,  0.265183060000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.185312770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.185312770000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.814687230000000,  0.814687230000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Ti # 15    coordinates: [  0.235465910000000,  0.235465910000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.000000000000000,  0.764534090000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ti # 17    coordinates: [  0.764534090000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Ba # 18    coordinates: [  0.596552850000000,  0.596552850000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 19    coordinates: [  0.000000000000000,  0.403447150000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 20    coordinates: [  0.403447150000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.113838286755368,     0.065724565412191,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.131449130974021,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.262331915776481 ] # c*unit_cell:  lattice:  - [     8.784390810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.392195400000000,     7.607505600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.811964690000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.495781260000000,  0.815650830000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.815650830000000,  0.495781260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.680130430000000,  0.184349170000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.504218740000000,  0.319869570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.319869570000000,  0.504218740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.184349170000000,  0.680130430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.734816940000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.734816940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.265183060000000,  0.265183060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.185312770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.185312770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.814687230000000,  0.814687230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Ti # 15    coordinates: [  0.235465910000000,  0.235465910000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 15  - symbol: Ti # 16    coordinates: [  0.000000000000000,  0.764534090000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.764534090000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ba # 18    coordinates: [  0.596552850000000,  0.596552850000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 18  - symbol: Ba # 19    coordinates: [  0.000000000000000,  0.403447150000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 19  - symbol: Ba # 20    coordinates: [  0.403447150000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 20supercell:  lattice:  - [     8.784390810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.392195400000000,     7.607505600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.435894070000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333333333333 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.666666666666667 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.333333333333333 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666666666667 ]    mass: 10.811000    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.495781260000000,  0.815650830000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.495781260000000,  0.815650830000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.495781260000000,  0.815650830000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.815650830000000,  0.495781260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.815650830000000,  0.495781260000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.815650830000000,  0.495781260000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.680130430000000,  0.184349170000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.680130430000000,  0.184349170000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.680130430000000,  0.184349170000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.504218740000000,  0.319869570000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.504218740000000,  0.319869570000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.504218740000000,  0.319869570000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.319869570000000,  0.504218740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.319869570000000,  0.504218740000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.319869570000000,  0.504218740000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.184349170000000,  0.680130430000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.184349170000000,  0.680130430000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.184349170000000,  0.680130430000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.734816940000000,  0.000000000000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.734816940000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.734816940000000,  0.000000000000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.734816940000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.734816940000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.734816940000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.265183060000000,  0.265183060000000,  0.166666666666667 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.265183060000000,  0.265183060000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.265183060000000,  0.265183060000000,  0.833333333333333 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.185312770000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.185312770000000,  0.000000000000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.185312770000000,  0.000000000000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.185312770000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.185312770000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.185312770000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.814687230000000,  0.814687230000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.814687230000000,  0.814687230000000,  0.333333333333333 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.814687230000000,  0.814687230000000,  0.666666666666667 ]    mass: 15.999400    reduced_to: 40  - symbol: Ti # 43    coordinates: [  0.235465910000000,  0.235465910000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 44    coordinates: [  0.235465910000000,  0.235465910000000,  0.333333333333333 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 45    coordinates: [  0.235465910000000,  0.235465910000000,  0.666666666666667 ]    mass: 47.867000    reduced_to: 43  - symbol: Ti # 46    coordinates: [  0.000000000000000,  0.764534090000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 46  - symbol: Ti # 47    coordinates: [  0.000000000000000,  0.764534090000000,  0.333333333333333 ]    mass: 47.867000    reduced_to: 46  - symbol: Ti # 48    coordinates: [  0.000000000000000,  0.764534090000000,  0.666666666666667 ]    mass: 47.867000    reduced_to: 46  - symbol: Ti # 49    coordinates: [  0.764534090000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 50    coordinates: [  0.764534090000000,  0.000000000000000,  0.333333333333333 ]    mass: 47.867000    reduced_to: 49  - symbol: Ti # 51    coordinates: [  0.764534090000000,  0.000000000000000,  0.666666666666667 ]    mass: 47.867000    reduced_to: 49  - symbol: Ba # 52    coordinates: [  0.596552850000000,  0.596552850000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 53    coordinates: [  0.596552850000000,  0.596552850000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 54    coordinates: [  0.596552850000000,  0.596552850000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 52  - symbol: Ba # 55    coordinates: [  0.000000000000000,  0.403447150000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 56    coordinates: [  0.000000000000000,  0.403447150000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 57    coordinates: [  0.000000000000000,  0.403447150000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 55  - symbol: Ba # 58    coordinates: [  0.403447150000000,  0.000000000000000,  0.166666666666667 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 59    coordinates: [  0.403447150000000,  0.000000000000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 58  - symbol: Ba # 60    coordinates: [  0.403447150000000,  0.000000000000000,  0.833333333333333 ]    mass: 137.327000    reduced_to: 58born_effective_charge:- # 1 (B)  - [  3.537670630000000, -0.377156200000000,  0.000000000000000 ]  - [  0.377156200000000,  3.537670630000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.115037010000000 ]- # 2 (B)  - [  3.537670630047972,  0.377156199916911,  0.000000000000000 ]  - [ -0.377156200083089,  3.537670629952028,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.115037010000000 ]- # 3 (O)  - [ -2.924515240000000, -1.154682870000000,  0.000000000000000 ]  - [ -0.888194350000000, -2.962613820000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403941470000000 ]- # 4 (O)  - [ -2.068497391009808, -0.393972215016229,  0.000000000000000 ]  - [ -0.660460735471130, -3.818631668990192,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403941470000000 ]- # 5 (O)  - [ -2.924515238482179,  1.154682870000000,  0.000000000000000 ]  - [  0.888194349949920, -2.962613821517821,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403941470000000 ]- # 6 (O)  - [ -3.837680960245291, -0.360977875565969,  0.000000000000000 ]  - [ -0.627466393710643, -2.049448099754710,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403941470000000 ]- # 7 (O)  - [ -2.068497390491935,  0.393972215016229,  0.000000000000000 ]  - [  0.660460733170594, -3.818631669508065,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403941470000000 ]- # 8 (O)  - [ -3.837680959770787,  0.360977875565969,  0.000000000000000 ]  - [  0.627466396061260, -2.049448100229212,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.403941470000000 ]- # 9 (O)  - [ -1.684072890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.559115400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.644881900000000 ]- # 10 (O)  - [ -1.590354772500000,  0.054108180440751,  0.000000000000000 ]  - [  0.054108180292389, -1.652833517500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.644881900000000 ]- # 11 (O)  - [ -1.590354772500000, -0.054108180317559,  0.000000000000000 ]  - [ -0.054108180415581, -1.652833517500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -6.644881900000000 ]- # 12 (O)  - [ -1.965785850000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -4.698943100000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.649622960000000 ]- # 13 (O)  - [ -4.015653787500000, -1.183491807141344,  0.000000000000000 ]  - [ -1.183491803896272, -2.649075162500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.649622960000000 ]- # 14 (O)  - [ -4.015653787500000,  1.183491804446811,  0.000000000000000 ]  - [  1.183491806590805, -2.649075162500000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.649622960000000 ]- # 15 (Ti)  - [  5.526097600000000,  0.168035140000000,  0.000000000000000 ]  - [  0.168035140000000,  5.720127860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.202797800000001 ]- # 16 (Ti)  - [  5.526097595031525, -0.168035137209616,  0.000000000000000 ]  - [ -0.168035137053283,  5.720127864968474,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.202797800000001 ]- # 17 (Ti)  - [  5.817142994968474, -0.000000002716345,  0.000000000000000 ]  - [ -0.000000003020755,  5.429082465031525,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  8.202797800000001 ]- # 18 (Ba)  - [  2.545322870000000,  0.544219010000000,  0.000000000000000 ]  - [  0.544219010000000,  3.173732850000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.822898660000000 ]- # 19 (Ba)  - [  2.545322867117582, -0.544219008588996,  0.000000000000000 ]  - [ -0.544219008082675,  3.173732852882418,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.822898660000000 ]- # 20 (Ba)  - [  3.487937842882417, -0.000000001171215,  0.000000000000000 ]  - [ -0.000000002157114,  2.231117877117583,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.822898660000000 ]dielectric_constant:  - [  4.818874360000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.818874360000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.658880160000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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