# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2f53df8d-66a2-4444-b4bd-48d0e91ec0db/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 Ba2Ca(PdO2)3 / Fmmm (69) / materials id 17380](https://mdr.nims.go.jp/datasets/835310c3-d4b8-461d-aa1e-7e2d88955542)

## 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: "Fmmm"  number: 69  Hall_symbol: "-F 2 2"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.684244160000000,     7.481997820000000 ] # a  - [     4.364597450000000,     0.000000000000000,     7.481997820000000 ] # b  - [     4.364597450000000,     5.684244160000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.906092210000000,  0.296489910000000,  0.328529090000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.468888790000000,  0.328529090000000,  0.296489910000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.328529090000000,  0.468888790000000,  0.906092210000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.296489910000000,  0.906092210000000,  0.468888790000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.093907790000000,  0.703510090000000,  0.671470910000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.531111210000000,  0.671470910000000,  0.703510090000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.076667440000000,  0.312366000000000,  0.687634000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.703510090000000,  0.093907790000000,  0.531111210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.312366000000000,  0.076667440000000,  0.923332560000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.687634000000000,  0.923332560000000,  0.076667440000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.923332560000000,  0.687634000000000,  0.312366000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.671470910000000,  0.531111210000000,  0.093907790000000 ]    mass: 15.999400  - symbol: Ca # 13    coordinates: [  0.329059650000000,  0.329059650000000,  0.670940350000000 ]    mass: 40.078000  - symbol: Ca # 14    coordinates: [  0.670940350000000,  0.670940350000000,  0.329059650000000 ]    mass: 40.078000  - symbol: Pd # 15    coordinates: [  0.310378110000000,  0.993057250000000,  0.689621890000000 ]    mass: 106.420000  - symbol: Pd # 16    coordinates: [  0.006942750000000,  0.689621890000000,  0.993057250000000 ]    mass: 106.420000  - symbol: Pd # 17    coordinates: [  0.993057250000000,  0.310378110000000,  0.006942750000000 ]    mass: 106.420000  - symbol: Pd # 18    coordinates: [  0.689621890000000,  0.006942750000000,  0.310378110000000 ]    mass: 106.420000  - symbol: Pd # 19    coordinates: [  0.673412480000000,  0.326587520000000,  0.326587520000000 ]    mass: 106.420000  - symbol: Pd # 20    coordinates: [  0.326587520000000,  0.673412480000000,  0.673412480000000 ]    mass: 106.420000  - symbol: Ba # 21    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 22    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 23    coordinates: [  0.229800310000000,  0.770199690000000,  0.229800310000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.770199690000000,  0.229800310000000,  0.770199690000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.114558102030692,     0.087962442485933,     0.066827071061617 ] # a*  - [     0.114558102030692,    -0.087962442485933,     0.066827071061617 ] # b*  - [     0.114558102030692,     0.087962442485933,    -0.066827071061617 ] # c*unit_cell:  lattice:  - [     8.729194900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.368488320000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.963995640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.312509500000000,  0.617310650000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.812509500000000,  0.382689350000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.187490500000000,  0.617310650000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.687490500000000,  0.382689350000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.187490500000000,  0.382689350000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.687490500000000,  0.617310650000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.382150720000000,  0.694516720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.812509500000000,  0.617310650000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.617849280000000,  0.694516720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.382150720000000,  0.805483280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.617849280000000,  0.805483280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.312509500000000,  0.382689350000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.312509500000000,  0.117310650000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.812509500000000,  0.882689350000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.187490500000000,  0.117310650000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.687490500000000,  0.882689350000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.187490500000000,  0.882689350000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.687490500000000,  0.117310650000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.882150720000000,  0.194516720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.812509500000000,  0.117310650000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.117849280000000,  0.194516720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.882150720000000,  0.305483280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.117849280000000,  0.305483280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.312509500000000,  0.882689350000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.812509500000000,  0.617310650000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.312509500000000,  0.382689350000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.687490500000000,  0.617310650000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.187490500000000,  0.382689350000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.687490500000000,  0.382689350000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.187490500000000,  0.617310650000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.382150720000000,  0.194516720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.312509500000000,  0.617310650000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.617849280000000,  0.194516720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.382150720000000,  0.305483280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.617849280000000,  0.305483280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.812509500000000,  0.382689350000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.812509500000000,  0.117310650000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.312509500000000,  0.882689350000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 39    coordinates: [  0.687490500000000,  0.117310650000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.187490500000000,  0.882689350000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 41    coordinates: [  0.687490500000000,  0.882689350000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.187490500000000,  0.117310650000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.882150720000000,  0.694516720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.312509500000000,  0.117310650000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.117849280000000,  0.694516720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.882150720000000,  0.805483280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.117849280000000,  0.805483280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.812509500000000,  0.882689350000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Ca # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.829059650000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.670940350000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Ca # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.329059650000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.170940350000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Ca # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.329059650000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.170940350000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Ca # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.829059650000000 ]    mass: 40.078000    reduced_to: 49  - symbol: Ca # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.670940350000000 ]    mass: 40.078000    reduced_to: 50  - symbol: Pd # 57    coordinates: [  0.841339570000000,  0.500000000000000,  0.651717680000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 58    coordinates: [  0.341339570000000,  0.500000000000000,  0.848282320000000 ]    mass: 106.420000    reduced_to: 58  - symbol: Pd # 59    coordinates: [  0.158660430000000,  0.500000000000000,  0.651717680000000 ]    mass: 106.420000    reduced_to: 59  - symbol: Pd # 60    coordinates: [  0.658660430000000,  0.500000000000000,  0.848282320000000 ]    mass: 106.420000    reduced_to: 60  - symbol: Pd # 61    coordinates: [  0.326587520000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 61  - symbol: Pd # 62    coordinates: [  0.673412480000000,  0.500000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 62  - symbol: Pd # 63    coordinates: [  0.841339570000000,  0.000000000000000,  0.151717680000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 64    coordinates: [  0.341339570000000,  0.000000000000000,  0.348282320000000 ]    mass: 106.420000    reduced_to: 58  - symbol: Pd # 65    coordinates: [  0.158660430000000,  0.000000000000000,  0.151717680000000 ]    mass: 106.420000    reduced_to: 59  - symbol: Pd # 66    coordinates: [  0.658660430000000,  0.000000000000000,  0.348282320000000 ]    mass: 106.420000    reduced_to: 60  - symbol: Pd # 67    coordinates: [  0.326587520000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 61  - symbol: Pd # 68    coordinates: [  0.673412480000000,  0.000000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 62  - symbol: Pd # 69    coordinates: [  0.341339570000000,  0.500000000000000,  0.151717680000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 70    coordinates: [  0.841339570000000,  0.500000000000000,  0.348282320000000 ]    mass: 106.420000    reduced_to: 58  - symbol: Pd # 71    coordinates: [  0.658660430000000,  0.500000000000000,  0.151717680000000 ]    mass: 106.420000    reduced_to: 59  - symbol: Pd # 72    coordinates: [  0.158660430000000,  0.500000000000000,  0.348282320000000 ]    mass: 106.420000    reduced_to: 60  - symbol: Pd # 73    coordinates: [  0.826587520000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 61  - symbol: Pd # 74    coordinates: [  0.173412480000000,  0.500000000000000,  0.000000000000000 ]    mass: 106.420000    reduced_to: 62  - symbol: Pd # 75    coordinates: [  0.341339570000000,  0.000000000000000,  0.651717680000000 ]    mass: 106.420000    reduced_to: 57  - symbol: Pd # 76    coordinates: [  0.841339570000000,  0.000000000000000,  0.848282320000000 ]    mass: 106.420000    reduced_to: 58  - symbol: Pd # 77    coordinates: [  0.658660430000000,  0.000000000000000,  0.651717680000000 ]    mass: 106.420000    reduced_to: 59  - symbol: Pd # 78    coordinates: [  0.158660430000000,  0.000000000000000,  0.848282320000000 ]    mass: 106.420000    reduced_to: 60  - symbol: Pd # 79    coordinates: [  0.826587520000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 61  - symbol: Pd # 80    coordinates: [  0.173412480000000,  0.000000000000000,  0.500000000000000 ]    mass: 106.420000    reduced_to: 62  - symbol: Ba # 81    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 82    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 83    coordinates: [  0.500000000000000,  0.229800310000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 83  - symbol: Ba # 84    coordinates: [  0.500000000000000,  0.770199690000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 84  - symbol: Ba # 85    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 86    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 87    coordinates: [  0.500000000000000,  0.729800310000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 83  - symbol: Ba # 88    coordinates: [  0.500000000000000,  0.270199690000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 84  - symbol: Ba # 89    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 90    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 91    coordinates: [  0.000000000000000,  0.229800310000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 83  - symbol: Ba # 92    coordinates: [  0.000000000000000,  0.770199690000000,  0.000000000000000 ]    mass: 137.327000    reduced_to: 84  - symbol: Ba # 93    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 81  - symbol: Ba # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 82  - symbol: Ba # 95    coordinates: [  0.000000000000000,  0.729800310000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 83  - symbol: Ba # 96    coordinates: [  0.000000000000000,  0.270199690000000,  0.500000000000000 ]    mass: 137.327000    reduced_to: 84supercell:  lattice:  - [     8.729194900000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.368488320000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.963995640000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.312509500000000,  0.617310650000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.812509500000000,  0.382689350000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.187490500000000,  0.617310650000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.687490500000000,  0.382689350000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.187490500000000,  0.382689350000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.687490500000000,  0.617310650000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.382150720000000,  0.694516720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.812509500000000,  0.617310650000000,  0.898708940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.617849280000000,  0.694516720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.382150720000000,  0.805483280000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.617849280000000,  0.805483280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.312509500000000,  0.382689350000000,  0.601291060000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.312509500000000,  0.117310650000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.812509500000000,  0.882689350000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.187490500000000,  0.117310650000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.687490500000000,  0.882689350000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.187490500000000,  0.882689350000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.687490500000000,  0.117310650000000,  0.101291060000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.882150720000000,  0.194516720000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.812509500000000,  0.117310650000000,  0.398708940000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.117849280000000,  0.194516720000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.882150720000000,  0.305483280000000 ]    mass: 15.999400    reduced_to: 10  - 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