# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc458b32-507c-4e7e-86cb-fe837a249a19/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 LuTa7O19 / P-6c2 (188) / materials id 780049](https://mdr.nims.go.jp/datasets/0912731c-e022-456b-993f-3da95c1c31f6)

## 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: "P-6c2"  number: 188  Hall_symbol: "P -6c 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.187337910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.093668960000000,     5.358391810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.871159769999998 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 174.966800  - symbol: Ta # 3    coordinates: [  0.636797870000000,  0.998767780000000,  0.344688900000000 ]    mass: 180.947880  - symbol: Ta # 4    coordinates: [  0.636797870000000,  0.998767780000000,  0.155311100000000 ]    mass: 180.947880  - symbol: Ta # 5    coordinates: [  0.361969910000000,  0.998767780000000,  0.844688900000000 ]    mass: 180.947880  - symbol: Ta # 6    coordinates: [  0.361969910000000,  0.998767780000000,  0.655311100000000 ]    mass: 180.947880  - symbol: Ta # 7    coordinates: [  0.001232220000000,  0.363202130000000,  0.844688900000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.001232220000000,  0.363202130000000,  0.655311100000000 ]    mass: 180.947880  - symbol: Ta # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 11    coordinates: [  0.001232220000000,  0.638030090000000,  0.155311100000000 ]    mass: 180.947880  - symbol: Ta # 12    coordinates: [  0.001232220000000,  0.638030090000000,  0.344688900000000 ]    mass: 180.947880  - symbol: Ta # 13    coordinates: [  0.361969910000000,  0.363202130000000,  0.155311100000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.361969910000000,  0.363202130000000,  0.344688900000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.636797870000000,  0.638030090000000,  0.844688900000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.636797870000000,  0.638030090000000,  0.655311100000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.248260430000000,  0.247632500000000,  0.652884830000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.248260430000000,  0.247632500000000,  0.847115170000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.378560440000000,  0.424402360000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.999372070000000,  0.247632500000000,  0.347115170000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.999372070000000,  0.247632500000000,  0.152884830000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.575597640000000,  0.621439560000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.752367500000000,  0.751739570000000,  0.152884830000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.752367500000000,  0.751739570000000,  0.347115170000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.045841910000000,  0.424402360000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.129638090000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.870361910000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.629638090000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.370361910000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.045841910000000,  0.621439560000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.752367500000000,  0.000627930000000,  0.652884830000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.752367500000000,  0.000627930000000,  0.847115170000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.575597640000000,  0.954158090000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.609523500000000,  0.038932560000000,  0.055053720000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.609523500000000,  0.038932560000000,  0.444946280000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.999372070000000,  0.751739570000000,  0.652884830000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.999372070000000,  0.751739570000000,  0.847115170000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.378560440000000,  0.954158090000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.429409060000000,  0.038932560000000,  0.944946280000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.429409060000000,  0.038932560000000,  0.555053720000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.248260430000000,  0.000627930000000,  0.347115170000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.248260430000000,  0.000627930000000,  0.152884830000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.961067440000000,  0.390476500000000,  0.555053720000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.961067440000000,  0.390476500000000,  0.944946280000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.333818620000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.833818620000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.666181380000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.166181380000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.961067440000000,  0.570590940000000,  0.055053720000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.961067440000000,  0.570590940000000,  0.444946280000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.429409060000000,  0.390476500000000,  0.055053720000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.429409060000000,  0.390476500000000,  0.444946280000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.609523500000000,  0.570590940000000,  0.944946280000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.609523500000000,  0.570590940000000,  0.555053720000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.161620395482813,     0.093311579021711,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.186623157741800,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.050324189004294 ] # c*unit_cell:  lattice:  - [     6.187337910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.093668960000000,     5.358391810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.871159769999998 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.636797870000000,  0.998767780000000,  0.344688900000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.636797870000000,  0.998767780000000,  0.155311100000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.361969910000000,  0.998767780000000,  0.844688900000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.361969910000000,  0.998767780000000,  0.655311100000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.001232220000000,  0.363202130000000,  0.844688900000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.001232220000000,  0.363202130000000,  0.655311100000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.001232220000000,  0.638030090000000,  0.155311100000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.001232220000000,  0.638030090000000,  0.344688900000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.361969910000000,  0.363202130000000,  0.155311100000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.361969910000000,  0.363202130000000,  0.344688900000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.636797870000000,  0.638030090000000,  0.844688900000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.636797870000000,  0.638030090000000,  0.655311100000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.248260430000000,  0.247632500000000,  0.652884830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.248260430000000,  0.247632500000000,  0.847115170000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.378560440000000,  0.424402360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.999372070000000,  0.247632500000000,  0.347115170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.999372070000000,  0.247632500000000,  0.152884830000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.575597640000000,  0.621439560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.752367500000000,  0.751739570000000,  0.152884830000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.752367500000000,  0.751739570000000,  0.347115170000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.045841910000000,  0.424402360000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.333333330000000,  0.666666670000000,  0.129638090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.870361910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.629638090000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.370361910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.045841910000000,  0.621439560000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.752367500000000,  0.000627930000000,  0.652884830000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.752367500000000,  0.000627930000000,  0.847115170000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.575597640000000,  0.954158090000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.609523500000000,  0.038932560000000,  0.055053720000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.609523500000000,  0.038932560000000,  0.444946280000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.999372070000000,  0.751739570000000,  0.652884830000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.999372070000000,  0.751739570000000,  0.847115170000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.378560440000000,  0.954158090000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.429409060000000,  0.038932560000000,  0.944946280000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.429409060000000,  0.038932560000000,  0.555053720000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.248260430000000,  0.000627930000000,  0.347115170000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.248260430000000,  0.000627930000000,  0.152884830000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.961067440000000,  0.390476500000000,  0.555053720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.961067440000000,  0.390476500000000,  0.944946280000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.333818620000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.666666670000000,  0.333333330000000,  0.833818620000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.666666670000000,  0.333333330000000,  0.666181380000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.166181380000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.961067440000000,  0.570590940000000,  0.055053720000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.961067440000000,  0.570590940000000,  0.444946280000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.429409060000000,  0.390476500000000,  0.055053720000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.429409060000000,  0.390476500000000,  0.444946280000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.609523500000000,  0.570590940000000,  0.944946280000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.609523500000000,  0.570590940000000,  0.555053720000000 ]    mass: 15.999400    reduced_to: 54supercell:  lattice:  - [     6.187337910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.093668960000000,     5.358391810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.871159769999998 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.000000000000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.500000000000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Ta # 3    coordinates: [  0.636797870000000,  0.998767780000000,  0.344688900000000 ]    mass: 180.947880    reduced_to: 3  - symbol: Ta # 4    coordinates: [  0.636797870000000,  0.998767780000000,  0.155311100000000 ]    mass: 180.947880    reduced_to: 4  - symbol: Ta # 5    coordinates: [  0.361969910000000,  0.998767780000000,  0.844688900000000 ]    mass: 180.947880    reduced_to: 5  - symbol: Ta # 6    coordinates: [  0.361969910000000,  0.998767780000000,  0.655311100000000 ]    mass: 180.947880    reduced_to: 6  - symbol: Ta # 7    coordinates: [  0.001232220000000,  0.363202130000000,  0.844688900000000 ]    mass: 180.947880    reduced_to: 7  - symbol: Ta # 8    coordinates: [  0.001232220000000,  0.363202130000000,  0.655311100000000 ]    mass: 180.947880    reduced_to: 8  - symbol: Ta # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 9  - symbol: Ta # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 10  - symbol: Ta # 11    coordinates: [  0.001232220000000,  0.638030090000000,  0.155311100000000 ]    mass: 180.947880    reduced_to: 11  - symbol: Ta # 12    coordinates: [  0.001232220000000,  0.638030090000000,  0.344688900000000 ]    mass: 180.947880    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.361969910000000,  0.363202130000000,  0.155311100000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.361969910000000,  0.363202130000000,  0.344688900000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.636797870000000,  0.638030090000000,  0.844688900000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.636797870000000,  0.638030090000000,  0.655311100000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.248260430000000,  0.247632500000000,  0.652884830000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.248260430000000,  0.247632500000000,  0.847115170000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.378560440000000,  0.424402360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.999372070000000,  0.247632500000000,  0.347115170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.999372070000000,  0.247632500000000,  0.152884830000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.575597640000000,  0.621439560000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.752367500000000,  0.751739570000000,  0.152884830000000 ]    mass: 15.999400    reduced_to: 23  - 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