# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/412759c9-b0a1-466c-b19b-71c24c80152a/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 Lu3TaO7 / Pnma (62) / materials id 779145](https://mdr.nims.go.jp/datasets/eea69a9b-a504-4a36-a724-af1e25f75a50)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.200317740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.242767519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.344795740000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.981448180000000,  0.250000000000000,  0.202470900000000 ]    mass: 174.966800  - symbol: Lu # 2    coordinates: [  0.748437470000000,  0.521902430000000,  0.033059070000000 ]    mass: 174.966800  - symbol: Lu # 3    coordinates: [  0.748437470000000,  0.978097570000000,  0.033059070000000 ]    mass: 174.966800  - symbol: Lu # 4    coordinates: [  0.751562530000000,  0.021902430000000,  0.533059070000000 ]    mass: 174.966800  - symbol: Lu # 5    coordinates: [  0.751562530000000,  0.478097570000000,  0.533059070000000 ]    mass: 174.966800  - symbol: Lu # 6    coordinates: [  0.518551820000000,  0.750000000000000,  0.702470900000000 ]    mass: 174.966800  - symbol: Lu # 7    coordinates: [  0.481448180000000,  0.250000000000000,  0.297529100000000 ]    mass: 174.966800  - symbol: Lu # 8    coordinates: [  0.248437470000000,  0.521902430000000,  0.466940930000000 ]    mass: 174.966800  - symbol: Lu # 9    coordinates: [  0.248437470000000,  0.978097570000000,  0.466940930000000 ]    mass: 174.966800  - symbol: Lu # 10    coordinates: [  0.251562530000000,  0.021902430000000,  0.966940930000000 ]    mass: 174.966800  - symbol: Lu # 11    coordinates: [  0.251562530000000,  0.478097570000000,  0.966940930000000 ]    mass: 174.966800  - symbol: Lu # 12    coordinates: [  0.018551820000000,  0.750000000000000,  0.797529100000000 ]    mass: 174.966800  - symbol: Ta # 13    coordinates: [  0.003788660000000,  0.750000000000000,  0.248605030000000 ]    mass: 180.947880  - symbol: Ta # 14    coordinates: [  0.496211340000000,  0.250000000000000,  0.748605030000000 ]    mass: 180.947880  - symbol: Ta # 15    coordinates: [  0.503788660000000,  0.750000000000000,  0.251394970000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.996211340000000,  0.250000000000000,  0.751394970000000 ]    mass: 180.947880  - symbol: O  # 17    coordinates: [  0.958175600000000,  0.123241510000000,  0.959116840000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.958175600000000,  0.376758490000000,  0.959116840000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.954673710000000,  0.605904640000000,  0.408174550000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.954673710000000,  0.894095360000000,  0.408174550000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.750919800000000,  0.250000000000000,  0.647770710000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.739272730000000,  0.115989640000000,  0.268432520000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.739272730000000,  0.384010360000000,  0.268432520000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.760727270000000,  0.615989640000000,  0.768432520000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.760727270000000,  0.884010360000000,  0.768432520000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.749080200000000,  0.750000000000000,  0.147770710000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.545326290000000,  0.105904640000000,  0.908174550000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.545326290000000,  0.394095360000000,  0.908174550000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.541824400000000,  0.623241510000000,  0.459116840000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.541824400000000,  0.876758490000000,  0.459116840000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.458175600000000,  0.123241510000000,  0.540883160000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.458175600000000,  0.376758490000000,  0.540883160000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.454673710000000,  0.605904640000000,  0.091825450000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.454673710000000,  0.894095360000000,  0.091825450000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.250919800000000,  0.250000000000000,  0.852229290000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.239272730000000,  0.115989640000000,  0.231567480000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.239272730000000,  0.384010360000000,  0.231567480000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.260727270000000,  0.615989640000000,  0.731567480000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.260727270000000,  0.884010360000000,  0.731567480000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.249080200000000,  0.750000000000000,  0.352229290000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.045326290000000,  0.105904640000000,  0.591825450000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.045326290000000,  0.394095360000000,  0.591825450000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.041824400000000,  0.623241510000000,  0.040883160000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.041824400000000,  0.876758490000000,  0.040883160000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.138882759915537,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.097629864003786,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.136150825073864 ] # c*unit_cell:  lattice:  - [     7.200317740000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.242767519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.344795740000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.981448180000000,  0.250000000000000,  0.202470900000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.748437470000000,  0.521902430000000,  0.033059070000000 ]    mass: 174.966800    reduced_to: 2  - symbol: Lu # 3    coordinates: [  0.748437470000000,  0.978097570000000,  0.033059070000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.751562530000000,  0.021902430000000,  0.533059070000000 ]    mass: 174.966800    reduced_to: 4  - symbol: Lu # 5    coordinates: [  0.751562530000000,  0.478097570000000,  0.533059070000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.518551820000000,  0.750000000000000,  0.702470900000000 ]    mass: 174.966800    reduced_to: 6  - symbol: Lu # 7    coordinates: [  0.481448180000000,  0.250000000000000,  0.297529100000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.248437470000000,  0.521902430000000,  0.466940930000000 ]    mass: 174.966800    reduced_to: 8  - symbol: Lu # 9    coordinates: [  0.248437470000000,  0.978097570000000,  0.466940930000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.251562530000000,  0.021902430000000,  0.966940930000000 ]    mass: 174.966800    reduced_to: 10  - symbol: Lu # 11    coordinates: [  0.251562530000000,  0.478097570000000,  0.966940930000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.018551820000000,  0.750000000000000,  0.797529100000000 ]    mass: 174.966800    reduced_to: 12  - symbol: Ta # 13    coordinates: [  0.003788660000000,  0.750000000000000,  0.248605030000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.496211340000000,  0.250000000000000,  0.748605030000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.503788660000000,  0.750000000000000,  0.251394970000000 ]    mass: 180.947880    reduced_to: 15  - symbol: Ta # 16    coordinates: [  0.996211340000000,  0.250000000000000,  0.751394970000000 ]    mass: 180.947880    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.958175600000000,  0.123241510000000,  0.959116840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.958175600000000,  0.376758490000000,  0.959116840000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.954673710000000,  0.605904640000000,  0.408174550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.954673710000000,  0.894095360000000,  0.408174550000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.750919800000000,  0.250000000000000,  0.647770710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.739272730000000,  0.115989640000000,  0.268432520000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.739272730000000,  0.384010360000000,  0.268432520000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.760727270000000,  0.615989640000000,  0.768432520000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.760727270000000,  0.884010360000000,  0.768432520000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.749080200000000,  0.750000000000000,  0.147770710000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.545326290000000,  0.105904640000000,  0.908174550000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.545326290000000,  0.394095360000000,  0.908174550000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.541824400000000,  0.623241510000000,  0.459116840000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.541824400000000,  0.876758490000000,  0.459116840000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.458175600000000,  0.123241510000000,  0.540883160000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.458175600000000,  0.376758490000000,  0.540883160000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.454673710000000,  0.605904640000000,  0.091825450000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.454673710000000,  0.894095360000000,  0.091825450000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.250919800000000,  0.250000000000000,  0.852229290000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.239272730000000,  0.115989640000000,  0.231567480000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.239272730000000,  0.384010360000000,  0.231567480000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.260727270000000,  0.615989640000000,  0.731567480000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.260727270000000,  0.884010360000000,  0.731567480000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.249080200000000,  0.750000000000000,  0.352229290000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.045326290000000,  0.105904640000000,  0.591825450000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.045326290000000,  0.394095360000000,  0.591825450000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.041824400000000,  0.623241510000000,  0.040883160000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.041824400000000,  0.876758490000000,  0.040883160000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [    14.400635480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.242767519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.344795740000000 ] # c  points:  - symbol: Lu # 1    coordinates: [  0.490724090000000,  0.250000000000000,  0.202470900000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 2    coordinates: [  0.990724090000000,  0.250000000000000,  0.202470900000000 ]    mass: 174.966800    reduced_to: 1  - symbol: Lu # 3    coordinates: [  0.374218735000000,  0.521902430000000,  0.033059070000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 4    coordinates: [  0.874218735000000,  0.521902430000000,  0.033059070000000 ]    mass: 174.966800    reduced_to: 3  - symbol: Lu # 5    coordinates: [  0.374218735000000,  0.978097570000000,  0.033059070000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 6    coordinates: [  0.874218735000000,  0.978097570000000,  0.033059070000000 ]    mass: 174.966800    reduced_to: 5  - symbol: Lu # 7    coordinates: [  0.375781265000000,  0.021902430000000,  0.533059070000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 8    coordinates: [  0.875781265000000,  0.021902430000000,  0.533059070000000 ]    mass: 174.966800    reduced_to: 7  - symbol: Lu # 9    coordinates: [  0.375781265000000,  0.478097570000000,  0.533059070000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 10    coordinates: [  0.875781265000000,  0.478097570000000,  0.533059070000000 ]    mass: 174.966800    reduced_to: 9  - symbol: Lu # 11    coordinates: [  0.259275910000000,  0.750000000000000,  0.702470900000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 12    coordinates: [  0.759275910000000,  0.750000000000000,  0.702470900000000 ]    mass: 174.966800    reduced_to: 11  - symbol: Lu # 13    coordinates: [  0.240724090000000,  0.250000000000000,  0.297529100000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 14    coordinates: [  0.740724090000000,  0.250000000000000,  0.297529100000000 ]    mass: 174.966800    reduced_to: 13  - symbol: Lu # 15    coordinates: [  0.124218735000000,  0.521902430000000,  0.466940930000000 ]    mass: 174.966800    reduced_to: 15  - symbol: Lu # 16    coordinates: [  0.624218735000000,  0.521902430000000,  0.466940930000000 ]    mass: 174.966800    reduced_to: 15  - symbol: Lu # 17    coordinates: [  0.124218735000000,  0.978097570000000,  0.466940930000000 ]    mass: 174.966800    reduced_to: 17  - symbol: Lu # 18    coordinates: [  0.624218735000000,  0.978097570000000,  0.466940930000000 ]    mass: 174.966800    reduced_to: 17  - symbol: Lu # 19    coordinates: [  0.125781265000000,  0.021902430000000,  0.966940930000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 20    coordinates: [  0.625781265000000,  0.021902430000000,  0.966940930000000 ]    mass: 174.966800    reduced_to: 19  - symbol: Lu # 21    coordinates: [  0.125781265000000,  0.478097570000000,  0.966940930000000 ]    mass: 174.966800    reduced_to: 21  - symbol: Lu # 22    coordinates: [  0.625781265000000,  0.478097570000000,  0.966940930000000 ]    mass: 174.966800    reduced_to: 21  - symbol: Lu # 23    coordinates: [  0.009275910000000,  0.750000000000000,  0.797529100000000 ]    mass: 174.966800    reduced_to: 23  - symbol: Lu # 24    coordinates: [  0.509275910000000,  0.750000000000000,  0.797529100000000 ]    mass: 174.966800    reduced_to: 23  - symbol: Ta # 25    coordinates: [  0.001894330000000,  0.750000000000000,  0.248605030000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.501894330000000,  0.750000000000000,  0.248605030000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.248105670000000,  0.250000000000000,  0.748605030000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.748105670000000,  0.250000000000000,  0.748605030000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.251894330000000,  0.750000000000000,  0.251394970000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 30    coordinates: [  0.751894330000000,  0.750000000000000,  0.251394970000000 ]    mass: 180.947880    reduced_to: 29  - symbol: Ta # 31    coordinates: [  0.498105670000000,  0.250000000000000,  0.751394970000000 ]    mass: 180.947880    reduced_to: 31  - symbol: Ta # 32    coordinates: [  0.998105670000000,  0.250000000000000,  0.751394970000000 ]    mass: 180.947880    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.479087800000000,  0.123241510000000,  0.959116840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.979087800000000,  0.123241510000000,  0.959116840000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.479087800000000,  0.376758490000000,  0.959116840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.979087800000000,  0.376758490000000,  0.959116840000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.477336855000000,  0.605904640000000,  0.408174550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.977336855000000,  0.605904640000000,  0.408174550000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.477336855000000,  0.894095360000000,  0.408174550000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.977336855000000,  0.894095360000000,  0.408174550000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.375459900000000,  0.250000000000000,  0.647770710000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.875459900000000,  0.250000000000000,  0.647770710000000 ]    mass: 15.999400    reduced_to: 41  - 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