# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3dd6fcff-d814-4fa1-9336-e33ed340ad2e/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 Sc2TiO5 / Cmc2_1 (36) / materials id 753401](https://mdr.nims.go.jp/datasets/ab5ce4a7-473c-4b29-9cb7-328e6d1dece5)

## 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: "Cmc2_1"  number: 36  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:- [   3,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.919039015000000,    -5.062853215000000,     0.000000000000000 ] # a  - [     1.919039015000000,     5.062853215000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.208893410000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.137257360000000,  0.862742640000000,  0.437022300000000 ]    mass: 44.955912  - symbol: Sc # 2    coordinates: [  0.195041540000000,  0.804958460000000,  0.749492160000000 ]    mass: 44.955912  - symbol: Sc # 3    coordinates: [  0.804958460000000,  0.195041540000000,  0.249492160000000 ]    mass: 44.955912  - symbol: Sc # 4    coordinates: [  0.862742640000000,  0.137257360000000,  0.937022300000000 ]    mass: 44.955912  - symbol: Ti # 5    coordinates: [  0.133339130000000,  0.866660870000000,  0.059058060000000 ]    mass: 47.867000  - symbol: Ti # 6    coordinates: [  0.866660870000000,  0.133339130000000,  0.559058060000000 ]    mass: 47.867000  - symbol: O  # 7    coordinates: [  0.053576470000000,  0.946423530000000,  0.890922260000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.314790600000000,  0.685209400000000,  0.569823970000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.228276590000000,  0.771723410000000,  0.241853400000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.300424360000000,  0.699575640000000,  0.932468560000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.037457460000000,  0.962542540000000,  0.619360310000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.771723410000000,  0.228276590000000,  0.741853400000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.685209400000000,  0.314790600000000,  0.069823970000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.946423530000000,  0.053576470000000,  0.390922260000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.962542540000000,  0.037457460000000,  0.119360310000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.699575640000000,  0.300424360000000,  0.432468560000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.260547073869678,    -0.098758541629969,     0.000000000000000 ] # a*  - [     0.260547073869678,     0.098758541629969,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097953809471697 ] # c*unit_cell:  lattice:  - [     3.838078030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.125706429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.208893410000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.362742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.304958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.195041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.137257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.000000000000000,  0.862742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.000000000000000,  0.804958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 2  - symbol: Sc # 7    coordinates: [  0.500000000000000,  0.695041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 3  - symbol: Sc # 8    coordinates: [  0.500000000000000,  0.637257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Ti # 9    coordinates: [  0.500000000000000,  0.366660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.000000000000000,  0.133339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.000000000000000,  0.866660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 12    coordinates: [  0.500000000000000,  0.633339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.446423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.185209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.500000000000000,  0.271723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.199575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.462542540000000,  0.619360310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.228276590000000,  0.741853400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.314790600000000,  0.069823970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.053576470000000,  0.390922260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.037457460000000,  0.119360310000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.300424360000000,  0.432468560000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.946423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.685209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.771723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.699575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.962542540000000,  0.619360310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.728276590000000,  0.741853400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.814790600000000,  0.069823970000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.553576470000000,  0.390922260000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 31    coordinates: [  0.500000000000000,  0.537457460000000,  0.119360310000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.800424360000000,  0.432468560000000 ]    mass: 15.999400    reduced_to: 22supercell:  lattice:  - [    11.514234090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.125706429999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.208893410000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.166666666666667,  0.362742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.362742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.833333333333333,  0.362742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.166666666666667,  0.304958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 5    coordinates: [  0.500000000000000,  0.304958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 6    coordinates: [  0.833333333333333,  0.304958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 7    coordinates: [  0.000000000000000,  0.195041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 8    coordinates: [  0.333333333333333,  0.195041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 9    coordinates: [  0.666666666666667,  0.195041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 10    coordinates: [  0.000000000000000,  0.137257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 11    coordinates: [  0.333333333333333,  0.137257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 12    coordinates: [  0.666666666666667,  0.137257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 13    coordinates: [  0.000000000000000,  0.862742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 14    coordinates: [  0.333333333333333,  0.862742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 15    coordinates: [  0.666666666666667,  0.862742640000000,  0.437022300000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 16    coordinates: [  0.000000000000000,  0.804958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 17    coordinates: [  0.333333333333333,  0.804958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 18    coordinates: [  0.666666666666667,  0.804958460000000,  0.749492160000000 ]    mass: 44.955912    reduced_to: 4  - symbol: Sc # 19    coordinates: [  0.166666666666667,  0.695041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 20    coordinates: [  0.500000000000000,  0.695041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 21    coordinates: [  0.833333333333333,  0.695041540000000,  0.249492160000000 ]    mass: 44.955912    reduced_to: 7  - symbol: Sc # 22    coordinates: [  0.166666666666667,  0.637257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 23    coordinates: [  0.500000000000000,  0.637257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Sc # 24    coordinates: [  0.833333333333333,  0.637257360000000,  0.937022300000000 ]    mass: 44.955912    reduced_to: 10  - symbol: Ti # 25    coordinates: [  0.166666666666667,  0.366660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 26    coordinates: [  0.500000000000000,  0.366660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 27    coordinates: [  0.833333333333333,  0.366660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 28    coordinates: [  0.000000000000000,  0.133339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 29    coordinates: [  0.333333333333333,  0.133339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 30    coordinates: [  0.666666666666667,  0.133339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 31    coordinates: [  0.000000000000000,  0.866660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 32    coordinates: [  0.333333333333333,  0.866660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 33    coordinates: [  0.666666666666667,  0.866660870000000,  0.059058060000000 ]    mass: 47.867000    reduced_to: 25  - symbol: Ti # 34    coordinates: [  0.166666666666667,  0.633339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 35    coordinates: [  0.500000000000000,  0.633339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 28  - symbol: Ti # 36    coordinates: [  0.833333333333333,  0.633339130000000,  0.559058060000000 ]    mass: 47.867000    reduced_to: 28  - symbol: O  # 37    coordinates: [  0.166666666666667,  0.446423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.446423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.833333333333333,  0.446423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.166666666666667,  0.185209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.185209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.833333333333333,  0.185209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.166666666666667,  0.271723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.271723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.833333333333333,  0.271723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.166666666666667,  0.199575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.199575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.833333333333333,  0.199575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.166666666666667,  0.462542540000000,  0.619360310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.462542540000000,  0.619360310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.833333333333333,  0.462542540000000,  0.619360310000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.228276590000000,  0.741853400000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.228276590000000,  0.741853400000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.228276590000000,  0.741853400000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.314790600000000,  0.069823970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.333333333333333,  0.314790600000000,  0.069823970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.666666666666667,  0.314790600000000,  0.069823970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.053576470000000,  0.390922260000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.333333333333333,  0.053576470000000,  0.390922260000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.666666666666667,  0.053576470000000,  0.390922260000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 61    coordinates: [  0.000000000000000,  0.037457460000000,  0.119360310000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.333333333333333,  0.037457460000000,  0.119360310000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.666666666666667,  0.037457460000000,  0.119360310000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.300424360000000,  0.432468560000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.300424360000000,  0.432468560000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.300424360000000,  0.432468560000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.946423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.946423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.946423530000000,  0.890922260000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.685209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.685209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.685209400000000,  0.569823970000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.771723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 74    coordinates: [  0.333333333333333,  0.771723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 75    coordinates: [  0.666666666666667,  0.771723410000000,  0.241853400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 76    coordinates: [  0.000000000000000,  0.699575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 77    coordinates: [  0.333333333333333,  0.699575640000000,  0.932468560000000 ]    mass: 15.999400    reduced_to: 46  - 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