# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/174857ff-b336-434f-ba1e-e85de6ae1964/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 Ba2HoTaO6 / I4/m (87) / materials id 13000](https://mdr.nims.go.jp/datasets/fa63710e-e5aa-4f2a-86e6-be9a2c6669aa)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.967220715000000,     2.967220735000000,     4.219203190000000 ] # a  - [     2.967220715000000,    -2.967220735000000,     4.219203190000000 ] # b  - [     2.967220735000000,     2.967220715000000,    -4.219203190000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.237952320000000,  0.288760350000000,  0.526712670000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.288760350000000,  0.762047680000000,  0.050808030000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.711239650000000,  0.237952320000000,  0.949191970000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.762047680000000,  0.711239650000000,  0.473287330000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.263177850000000,  0.263177850000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.736822150000000,  0.736822150000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ba # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 137.327000  - symbol: Ho # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ta # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [     0.000000000567898,     0.168507855107409,     0.118505788293168 ] # a*  - [     0.168507855107409,    -0.000000000567898,     0.118505788293168 ] # b*  - [     0.168507855675307,     0.168507854539511,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.934441450000000,    -0.000000020000000,     0.000000000000000 ] # a  - [     0.000000020000000,     5.934441450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.438406380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.288760350000000,  0.237952320000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.762047680000000,  0.288760350000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.237952320000000,  0.711239650000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.711239650000000,  0.762047680000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.263177850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.236822150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.788760350000000,  0.737952320000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.262047680000000,  0.788760350000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.737952320000000,  0.211239650000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.211239650000000,  0.262047680000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.763177850000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.736822150000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Ba # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 14  - symbol: Ba # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 13  - symbol: Ba # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 14  - symbol: Ho # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ta # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 19  - symbol: Ta # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 19supercell:  lattice:  - [    11.868882899999999,    -0.000000040000000,     0.000000000000000 ] # a  - [     0.000000040000000,    11.868882899999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.438406380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.144380175000000,  0.118976160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.644380175000000,  0.118976160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.144380175000000,  0.618976160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.644380175000000,  0.618976160000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.381023840000000,  0.144380175000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.881023840000000,  0.144380175000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.381023840000000,  0.644380175000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.881023840000000,  0.644380175000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.118976160000000,  0.355619825000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.618976160000000,  0.355619825000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.118976160000000,  0.855619825000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.618976160000000,  0.855619825000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.355619825000000,  0.381023840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.855619825000000,  0.381023840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.355619825000000,  0.881023840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.855619825000000,  0.881023840000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.263177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.263177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.263177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.263177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.250000000000000,  0.236822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.250000000000000,  0.236822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.750000000000000,  0.236822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.750000000000000,  0.236822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.394380175000000,  0.368976160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.894380175000000,  0.368976160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.394380175000000,  0.868976160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.894380175000000,  0.868976160000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.131023840000000,  0.394380175000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.631023840000000,  0.394380175000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 31    coordinates: [  0.131023840000000,  0.894380175000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 32    coordinates: [  0.631023840000000,  0.894380175000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 33    coordinates: [  0.368976160000000,  0.105619825000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.868976160000000,  0.105619825000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.368976160000000,  0.605619825000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.868976160000000,  0.605619825000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.105619825000000,  0.131023840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.605619825000000,  0.131023840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 39    coordinates: [  0.105619825000000,  0.631023840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 40    coordinates: [  0.605619825000000,  0.631023840000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.763177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.763177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.250000000000000,  0.750000000000000,  0.763177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.763177850000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.736822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.000000000000000,  0.736822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.736822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.736822150000000 ]    mass: 15.999400    reduced_to: 21  - symbol: Ba # 49    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 50    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 51    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 52    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 57    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 58    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 59    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 60    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 49  - symbol: Ba # 61    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 62    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 63    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ba # 64    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 53  - symbol: Ho # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ho # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 65  - symbol: Ta # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 73  - symbol: Ta # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 73born_effective_charge:- # 1 (O)  - [ -3.113326590000000, -1.273543790000000, -0.000000000000000 ]  - [ -1.319132140000000, -3.400288970000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.972800690000000 ]- # 2 (O)  - [ -3.400288970000000,  1.319132140000000,  0.000000000000000 ]  - [  1.273543790000000, -3.113326590000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.972800690000000 ]- # 3 (O)  - [ -3.400288970000000,  1.319132140000000,  0.000000000000000 ]  - [  1.273543790000000, -3.113326590000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.972800690000000 ]- # 4 (O)  - [ -3.113326590000000, -1.273543790000000, -0.000000000000000 ]  - [ -1.319132140000000, -3.400288970000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.972800690000000 ]- # 5 (O)  - [ -1.956914990000000,  0.012786370000000,  0.000000000000000 ]  - [ -0.012786370000000, -1.956914990000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -4.656440320000000 ]- # 6 (O)  - [ -1.956914990000000,  0.012786370000000,  0.000000000000000 ]  - [ -0.012786370000000, -1.956914990000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -4.656440320000000 ]- # 7 (Ba)  - [  2.708667520000000,  0.019347320000000, -0.000000000000000 ]  - [ -0.019347320000000,  2.708667520000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.826476490000000 ]- # 8 (Ba)  - [  2.708667520000000,  0.019347320000000, -0.000000000000000 ]  - [ -0.019347320000000,  2.708667520000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  2.826476490000000 ]- # 9 (Ho)  - [  4.801514780000000, -0.163899700000000, -0.000000000000000 ]  - [  0.163899700000000,  4.801514780000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.828290680000000 ]- # 10 (Ta)  - [  6.722211240000000,  0.008455620000000,  0.000000000000000 ]  - [ -0.008455620000000,  6.722211240000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.722839750000000 ]dielectric_constant:  - [  4.739812020000000, -0.000002530000000,  0.000000000000000 ]  - [  0.000002530000000,  4.739812020000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.808078930000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000, -0.0000000000337016,  0.0000000000000000 ]  forces:  - [  -0.1272239700000000, -0.0886890900000000,  0.0000000000000000 ]  - [   0.0048400500000000,  0.0007736800000000,  0.0000000000000000 ]  - [  -0.0026124100000000,  0.0009371000000000,  0.0000000000000000 ]  - [   0.0028568100000000,  0.0034245000000000,  0.0000000000000000 ]  - [   0.0285666900000000, -0.0026019200000000,  0.0000000000000000 ]  - [   0.0174188800000000, -0.0084792600000000,  0.0000000000000000 ]  - 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