# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c77ce8e-8a14-4a3f-9405-e10c7ba6d646/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 La3TaO7 / Cmcm (63) / materials id 31415](https://mdr.nims.go.jp/datasets/6ff42b74-f76f-4dca-8273-6619fde64ab6)

## 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:  - [     5.552895880000000,    -3.754025975000000,     0.000000000000000 ] # a  - [     5.552895880000000,     3.754025975000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.739938470000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.525042050000000,  0.928409350000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.474957950000000,  0.071590650000000,  0.250000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.071590650000000,  0.474957950000000,  0.750000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.928409350000000,  0.525042050000000,  0.250000000000000 ]    mass: 138.905470  - 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: [  0.435778610000000,  0.564221390000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.564221390000000,  0.435778610000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.437899780000000,  0.812282660000000,  0.033523160000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.562100220000000,  0.187717340000000,  0.533523160000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.187717340000000,  0.562100220000000,  0.466476840000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.812282660000000,  0.437899780000000,  0.966476840000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.562100220000000,  0.187717340000000,  0.966476840000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.437899780000000,  0.812282660000000,  0.466476840000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.812282660000000,  0.437899780000000,  0.533523160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.187717340000000,  0.562100220000000,  0.033523160000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.154338710000000,  0.104977270000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.845661290000000,  0.895022730000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.895022730000000,  0.845661290000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.104977270000000,  0.154338710000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.090043107381297,    -0.133190341071095,     0.000000000000000 ] # a*  - [     0.090043107381297,     0.133190341071095,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129199993498140 ] # c*unit_cell:  lattice:  - [    11.105791760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.508051950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.739938470000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.226725700000000,  0.701683650000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.773274300000000,  0.298316350000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.773274300000000,  0.701683650000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.226725700000000,  0.298316350000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 9    coordinates: [  0.726725700000000,  0.201683650000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 10    coordinates: [  0.273274300000000,  0.798316350000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 11    coordinates: [  0.273274300000000,  0.201683650000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 12    coordinates: [  0.726725700000000,  0.798316350000000,  0.250000000000000 ]    mass: 138.905470    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: [  0.000000000000000,  0.564221390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.435778610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.125091220000000,  0.687191440000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.874908780000000,  0.312808560000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.874908780000000,  0.687191440000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.125091220000000,  0.312808560000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.874908780000000,  0.312808560000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.125091220000000,  0.687191440000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.125091220000000,  0.312808560000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.874908780000000,  0.687191440000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.629657990000000,  0.475319280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.370342010000000,  0.524680720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.370342010000000,  0.475319280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.629657990000000,  0.524680720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.064221390000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.935778610000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.625091220000000,  0.187191440000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.374908780000000,  0.812808560000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.374908780000000,  0.187191440000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.625091220000000,  0.812808560000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.374908780000000,  0.812808560000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.625091220000000,  0.187191440000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.625091220000000,  0.812808560000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.374908780000000,  0.187191440000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.129657990000000,  0.975319280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.870342010000000,  0.024680720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.870342010000000,  0.975319280000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.129657990000000,  0.024680720000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    11.105791760000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.016103899999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.739938470000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.226725700000000,  0.350841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.226725700000000,  0.850841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.773274300000000,  0.149158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.773274300000000,  0.649158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.773274300000000,  0.350841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.773274300000000,  0.850841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.226725700000000,  0.149158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.226725700000000,  0.649158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 14    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 15    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 17    coordinates: [  0.726725700000000,  0.100841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 18    coordinates: [  0.726725700000000,  0.600841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 19    coordinates: [  0.273274300000000,  0.399158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 20    coordinates: [  0.273274300000000,  0.899158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 21    coordinates: [  0.273274300000000,  0.100841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 22    coordinates: [  0.273274300000000,  0.600841825000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 23    coordinates: [  0.726725700000000,  0.399158175000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 24    coordinates: [  0.726725700000000,  0.899158175000000,  0.250000000000000 ]    mass: 138.905470    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: [  0.000000000000000,  0.282110695000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.782110695000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.217889305000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.717889305000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.125091220000000,  0.343595720000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.125091220000000,  0.843595720000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.874908780000000,  0.156404280000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.874908780000000,  0.656404280000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.874908780000000,  0.343595720000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.874908780000000,  0.843595720000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.125091220000000,  0.156404280000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.125091220000000,  0.656404280000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.874908780000000,  0.156404280000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.874908780000000,  0.656404280000000,  0.966476840000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.125091220000000,  0.343595720000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.125091220000000,  0.843595720000000,  0.466476840000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.125091220000000,  0.156404280000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.125091220000000,  0.656404280000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.874908780000000,  0.343595720000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.874908780000000,  0.843595720000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.629657990000000,  0.237659640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.629657990000000,  0.737659640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.370342010000000,  0.262340360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.370342010000000,  0.762340360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.370342010000000,  0.237659640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.370342010000000,  0.737659640000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.629657990000000,  0.262340360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.629657990000000,  0.762340360000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.500000000000000,  0.032110695000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.532110695000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 63    coordinates: [  0.500000000000000,  0.467889305000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 64    coordinates: [  0.500000000000000,  0.967889305000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 65    coordinates: [  0.625091220000000,  0.093595720000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 66    coordinates: [  0.625091220000000,  0.593595720000000,  0.033523160000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 67    coordinates: [  0.374908780000000,  0.406404280000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 68    coordinates: [  0.374908780000000,  0.906404280000000,  0.533523160000000 ]    mass: 15.999400    reduced_to: 39  - 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