# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0799d043-e025-4983-be91-26f048d680fd/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 Er3TaO7 / Cmcm (63) / materials id 756160](https://mdr.nims.go.jp/datasets/3383e841-b954-4509-8036-0348dc42c484)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.198242180000000,    -3.596921150000000,     0.000000000000000 ] # a  - [     5.198242180000000,     3.596921150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.373950630000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.482797270000000,  0.059847190000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Er # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000  - symbol: Er # 4    coordinates: [  0.059847190000000,  0.482797270000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Er # 5    coordinates: [  0.940152810000000,  0.517202730000000,  0.250000000000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.517202730000000,  0.940152810000000,  0.750000000000000 ]    mass: 167.259000  - symbol: Ta # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.154132110000000,  0.110479250000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.110479250000000,  0.154132110000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.564647640000000,  0.174209340000000,  0.537869200000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.564647640000000,  0.174209340000000,  0.962130800000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.174209340000000,  0.564647640000000,  0.037869200000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.174209340000000,  0.564647640000000,  0.462130800000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.587261630000000,  0.412738370000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.412738370000000,  0.587261630000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.825790660000000,  0.435352360000000,  0.962130800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.825790660000000,  0.435352360000000,  0.537869200000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.435352360000000,  0.825790660000000,  0.037869200000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.435352360000000,  0.825790660000000,  0.462130800000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.889520750000000,  0.845867890000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.845867890000000,  0.889520750000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.096186361213359,    -0.139007773356388,     0.000000000000000 ] # a*  - [     0.096186361213359,     0.139007773356388,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.135612516299150 ] # c*unit_cell:  lattice:  - [    10.396484360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.193842300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.373950630000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.771322230000000,  0.288524960000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.771322230000000,  0.711475040000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.228677770000000,  0.288524960000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.228677770000000,  0.711475040000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.271322230000000,  0.788524960000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 2  - symbol: Er # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 10    coordinates: [  0.271322230000000,  0.211475040000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 4  - symbol: Er # 11    coordinates: [  0.728677770000000,  0.788524960000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 12    coordinates: [  0.728677770000000,  0.211475040000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.632305680000000,  0.478173570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.632305680000000,  0.521826430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.869428490000000,  0.304780850000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.869428490000000,  0.304780850000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.869428490000000,  0.695219150000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.869428490000000,  0.695219150000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.412738370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.587261630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.130571510000000,  0.304780850000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.130571510000000,  0.304780850000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.130571510000000,  0.695219150000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.130571510000000,  0.695219150000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.367694320000000,  0.478173570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.367694320000000,  0.521826430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.132305680000000,  0.978173570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.132305680000000,  0.021826430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.369428490000000,  0.804780850000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.369428490000000,  0.804780850000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.369428490000000,  0.195219150000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.369428490000000,  0.195219150000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.912738370000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.087261630000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.630571510000000,  0.804780850000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.630571510000000,  0.804780850000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.630571510000000,  0.195219150000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.630571510000000,  0.195219150000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.867694320000000,  0.978173570000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.867694320000000,  0.021826430000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.396484360000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.387684600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.373950630000000 ] # c  points:  - symbol: Er # 1    coordinates: [  0.771322230000000,  0.144262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 2    coordinates: [  0.771322230000000,  0.644262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 7    coordinates: [  0.771322230000000,  0.355737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.771322230000000,  0.855737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 9    coordinates: [  0.228677770000000,  0.144262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.228677770000000,  0.644262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 11    coordinates: [  0.228677770000000,  0.355737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.228677770000000,  0.855737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 13    coordinates: [  0.271322230000000,  0.394262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 14    coordinates: [  0.271322230000000,  0.894262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 1  - symbol: Er # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 3  - symbol: Er # 17    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 19    coordinates: [  0.271322230000000,  0.105737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 20    coordinates: [  0.271322230000000,  0.605737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 21    coordinates: [  0.728677770000000,  0.394262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 22    coordinates: [  0.728677770000000,  0.894262480000000,  0.250000000000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 23    coordinates: [  0.728677770000000,  0.105737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 24    coordinates: [  0.728677770000000,  0.605737520000000,  0.750000000000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.632305680000000,  0.239086785000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.632305680000000,  0.739086785000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.632305680000000,  0.260913215000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.632305680000000,  0.760913215000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.869428490000000,  0.152390425000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.869428490000000,  0.652390425000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.869428490000000,  0.152390425000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.869428490000000,  0.652390425000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.869428490000000,  0.347609575000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.869428490000000,  0.847609575000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.869428490000000,  0.347609575000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.869428490000000,  0.847609575000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.206369185000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.706369185000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.293630815000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.793630815000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.130571510000000,  0.152390425000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.130571510000000,  0.652390425000000,  0.962130800000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.130571510000000,  0.152390425000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.130571510000000,  0.652390425000000,  0.537869200000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.130571510000000,  0.347609575000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.130571510000000,  0.847609575000000,  0.037869200000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.130571510000000,  0.347609575000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.130571510000000,  0.847609575000000,  0.462130800000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.367694320000000,  0.239086785000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.367694320000000,  0.739086785000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.367694320000000,  0.260913215000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.367694320000000,  0.760913215000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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