# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25b373e0-2f02-44fd-b8ce-c079028dc781/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 Y2TiO5 / Pnma (62) / materials id 17559](https://mdr.nims.go.jp/datasets/a4545a4e-d476-479b-b654-4f4b9742e316)

## 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:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.294380049999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.664636069999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.191584990000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.763420970000000,  0.250000000000000,  0.383986680000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.236579030000000,  0.750000000000000,  0.616013320000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.263420970000000,  0.250000000000000,  0.116013320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.736579030000000,  0.750000000000000,  0.883986680000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.004959360000000,  0.250000000000000,  0.654397570000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.995040640000000,  0.750000000000000,  0.345602430000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.504959360000000,  0.250000000000000,  0.845602430000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.495040640000000,  0.750000000000000,  0.154397570000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.755722320000000,  0.250000000000000,  0.729416300000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.244277680000000,  0.750000000000000,  0.270583700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.255722320000000,  0.250000000000000,  0.770583700000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.744277680000000,  0.750000000000000,  0.229416300000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.505996290000000,  0.750000000000000,  0.604866220000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.494003710000000,  0.250000000000000,  0.395133780000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.005996290000000,  0.750000000000000,  0.895133780000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.994003710000000,  0.250000000000000,  0.104866220000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.775308820000000,  0.750000000000000,  0.543969080000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.224691180000000,  0.250000000000000,  0.456030920000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.275308820000000,  0.750000000000000,  0.956030920000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.724691180000000,  0.250000000000000,  0.043969080000000 ]    mass: 15.999400  - symbol: Ti # 21    coordinates: [  0.673296370000000,  0.250000000000000,  0.881225770000000 ]    mass: 47.867000  - symbol: Ti # 22    coordinates: [  0.326703630000000,  0.750000000000000,  0.118774230000000 ]    mass: 47.867000  - symbol: Ti # 23    coordinates: [  0.173296370000000,  0.250000000000000,  0.618774230000000 ]    mass: 47.867000  - symbol: Ti # 24    coordinates: [  0.826703630000000,  0.750000000000000,  0.381225770000000 ]    mass: 47.867000  - symbol: Y  # 25    coordinates: [  0.635851070000000,  0.250000000000000,  0.556398550000000 ]    mass: 88.905850  - symbol: Y  # 26    coordinates: [  0.364148930000000,  0.750000000000000,  0.443601450000000 ]    mass: 88.905850  - symbol: Y  # 27    coordinates: [  0.135851070000000,  0.250000000000000,  0.943601450000000 ]    mass: 88.905850  - symbol: Y  # 28    coordinates: [  0.864148930000000,  0.750000000000000,  0.056398550000000 ]    mass: 88.905850  - symbol: Y  # 29    coordinates: [  0.616113470000000,  0.250000000000000,  0.223929000000000 ]    mass: 88.905850  - symbol: Y  # 30    coordinates: [  0.383886530000000,  0.750000000000000,  0.776071000000000 ]    mass: 88.905850  - symbol: Y  # 31    coordinates: [  0.116113470000000,  0.250000000000000,  0.276071000000000 ]    mass: 88.905850  - symbol: Y  # 32    coordinates: [  0.883886530000000,  0.750000000000000,  0.723929000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.097140380979037,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.272878392532986,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.089352848670991 ] # c*unit_cell:  lattice:  - [    10.294380049999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.664636070000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.191584990000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.763420970000000,  0.250000000000000,  0.383986680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.236579030000000,  0.750000000000000,  0.616013320000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.263420970000000,  0.250000000000000,  0.116013320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.736579030000000,  0.750000000000000,  0.883986680000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.004959360000000,  0.250000000000000,  0.654397570000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.995040640000000,  0.750000000000000,  0.345602430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.504959360000000,  0.250000000000000,  0.845602430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.495040640000000,  0.750000000000000,  0.154397570000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.755722320000000,  0.250000000000000,  0.729416300000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.244277680000000,  0.750000000000000,  0.270583700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.255722320000000,  0.250000000000000,  0.770583700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.744277680000000,  0.750000000000000,  0.229416300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.505996290000000,  0.750000000000000,  0.604866220000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.494003710000000,  0.250000000000000,  0.395133780000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.005996290000000,  0.750000000000000,  0.895133780000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.994003710000000,  0.250000000000000,  0.104866220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.775308820000000,  0.750000000000000,  0.543969080000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.224691180000000,  0.250000000000000,  0.456030920000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.275308820000000,  0.750000000000000,  0.956030920000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.724691180000000,  0.250000000000000,  0.043969080000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Ti # 21    coordinates: [  0.673296370000000,  0.250000000000000,  0.881225770000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.326703630000000,  0.750000000000000,  0.118774230000000 ]    mass: 47.867000    reduced_to: 22  - symbol: Ti # 23    coordinates: [  0.173296370000000,  0.250000000000000,  0.618774230000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.826703630000000,  0.750000000000000,  0.381225770000000 ]    mass: 47.867000    reduced_to: 24  - symbol: Y  # 25    coordinates: [  0.635851070000000,  0.250000000000000,  0.556398550000000 ]    mass: 88.905850    reduced_to: 25  - symbol: Y  # 26    coordinates: [  0.364148930000000,  0.750000000000000,  0.443601450000000 ]    mass: 88.905850    reduced_to: 26  - symbol: Y  # 27    coordinates: [  0.135851070000000,  0.250000000000000,  0.943601450000000 ]    mass: 88.905850    reduced_to: 27  - symbol: Y  # 28    coordinates: [  0.864148930000000,  0.750000000000000,  0.056398550000000 ]    mass: 88.905850    reduced_to: 28  - symbol: Y  # 29    coordinates: [  0.616113470000000,  0.250000000000000,  0.223929000000000 ]    mass: 88.905850    reduced_to: 29  - symbol: Y  # 30    coordinates: [  0.383886530000000,  0.750000000000000,  0.776071000000000 ]    mass: 88.905850    reduced_to: 30  - symbol: Y  # 31    coordinates: [  0.116113470000000,  0.250000000000000,  0.276071000000000 ]    mass: 88.905850    reduced_to: 31  - symbol: Y  # 32    coordinates: [  0.883886530000000,  0.750000000000000,  0.723929000000000 ]    mass: 88.905850    reduced_to: 32supercell:  lattice:  - [    10.294380049999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.993908209999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.191584990000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.763420970000000,  0.083333333333333,  0.383986680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.763420970000000,  0.416666666666667,  0.383986680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.763420970000000,  0.750000000000000,  0.383986680000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.236579030000000,  0.250000000000000,  0.616013320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.236579030000000,  0.583333333333333,  0.616013320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.236579030000000,  0.916666666666667,  0.616013320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.263420970000000,  0.083333333333333,  0.116013320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.263420970000000,  0.416666666666667,  0.116013320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.263420970000000,  0.750000000000000,  0.116013320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.736579030000000,  0.250000000000000,  0.883986680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.736579030000000,  0.583333333333333,  0.883986680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.736579030000000,  0.916666666666667,  0.883986680000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.004959360000000,  0.083333333333333,  0.654397570000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.004959360000000,  0.416666666666667,  0.654397570000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.004959360000000,  0.750000000000000,  0.654397570000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.995040640000000,  0.250000000000000,  0.345602430000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.995040640000000,  0.583333333333333,  0.345602430000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.995040640000000,  0.916666666666667,  0.345602430000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.504959360000000,  0.083333333333333,  0.845602430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.504959360000000,  0.416666666666667,  0.845602430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.504959360000000,  0.750000000000000,  0.845602430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.495040640000000,  0.250000000000000,  0.154397570000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.495040640000000,  0.583333333333333,  0.154397570000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.495040640000000,  0.916666666666667,  0.154397570000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.755722320000000,  0.083333333333333,  0.729416300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.755722320000000,  0.416666666666667,  0.729416300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.755722320000000,  0.750000000000000,  0.729416300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.244277680000000,  0.250000000000000,  0.270583700000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.244277680000000,  0.583333333333333,  0.270583700000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.244277680000000,  0.916666666666667,  0.270583700000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.255722320000000,  0.083333333333333,  0.770583700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.255722320000000,  0.416666666666667,  0.770583700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.255722320000000,  0.750000000000000,  0.770583700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.744277680000000,  0.250000000000000,  0.229416300000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.744277680000000,  0.583333333333333,  0.229416300000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.744277680000000,  0.916666666666667,  0.229416300000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.505996290000000,  0.250000000000000,  0.604866220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.505996290000000,  0.583333333333333,  0.604866220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.505996290000000,  0.916666666666667,  0.604866220000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.494003710000000,  0.083333333333333,  0.395133780000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.494003710000000,  0.416666666666667,  0.395133780000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.494003710000000,  0.750000000000000,  0.395133780000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.005996290000000,  0.250000000000000,  0.895133780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.005996290000000,  0.583333333333333,  0.895133780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.005996290000000,  0.916666666666667,  0.895133780000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.994003710000000,  0.083333333333333,  0.104866220000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.994003710000000,  0.416666666666667,  0.104866220000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.994003710000000,  0.750000000000000,  0.104866220000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.775308820000000,  0.250000000000000,  0.543969080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.775308820000000,  0.583333333333333,  0.543969080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.775308820000000,  0.916666666666667,  0.543969080000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.224691180000000,  0.083333333333333,  0.456030920000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.224691180000000,  0.416666666666667,  0.456030920000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.224691180000000,  0.750000000000000,  0.456030920000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.275308820000000,  0.250000000000000,  0.956030920000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.275308820000000,  0.583333333333333,  0.956030920000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.275308820000000,  0.916666666666667,  0.956030920000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.724691180000000,  0.083333333333333,  0.043969080000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.724691180000000,  0.416666666666667,  0.043969080000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.724691180000000,  0.750000000000000,  0.043969080000000 ]    mass: 15.999400    reduced_to: 58  - symbol: Ti # 61    coordinates: [  0.673296370000000,  0.083333333333333,  0.881225770000000 ]    mass: 47.867000    reduced_to: 61  - symbol: Ti # 62    coordinates: [  0.673296370000000,  0.416666666666667,  0.881225770000000 ]    mass: 47.867000    reduced_to: 61  - symbol: Ti # 63    coordinates: [  0.673296370000000,  0.750000000000000,  0.881225770000000 ]    mass: 47.867000    reduced_to: 61  - symbol: Ti # 64    coordinates: [  0.326703630000000,  0.250000000000000,  0.118774230000000 ]    mass: 47.867000    reduced_to: 64  - symbol: Ti # 65    coordinates: [  0.326703630000000,  0.583333333333333,  0.118774230000000 ]    mass: 47.867000    reduced_to: 64  - 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