# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce984d5d-cc0f-477f-a94a-20f9f9996ca8/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 BiTeO4 / Cc (9) / materials id 863374](https://mdr.nims.go.jp/datasets/2babb649-39c7-43a9-a57b-825288fce1ca)

## 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: "Cc"  number: 9  Hall_symbol: "C -2yc"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:  - [     6.399308860000000,    -2.796142750000000,     0.011532480000000 ] # a  - [     6.399308860000000,     2.796142750000000,     0.011532480000000 ] # b  - [    -4.398328560000000,     0.000000000000000,     9.292092690000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.319533790000000,  0.226800110000000,  0.155679300000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.954534120000000,  0.043923380000000,  0.744215540000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.043923380000000,  0.954534120000000,  0.244215540000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.226800110000000,  0.319533790000000,  0.655679300000000 ]    mass: 208.980400  - symbol: Te # 5    coordinates: [  0.809719910000000,  0.646649450000000,  0.380358990000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.506954300000000,  0.492132340000000,  0.503722690000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.646649450000000,  0.809719910000000,  0.880358990000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.492132340000000,  0.506954300000000,  0.003722690000000 ]    mass: 127.600000  - symbol: O  # 9    coordinates: [  0.349146050000000,  0.854543670000000,  0.122180280000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.913250220000000,  0.718533260000000,  0.590259050000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.199126520000000,  0.651087160000000,  0.843822390000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.519633110000000,  0.276139450000000,  0.585274500000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.156671790000000,  0.635246010000000,  0.380684870000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.718533260000000,  0.913250220000000,  0.090259050000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.700531410000000,  0.510633630000000,  0.915404220000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.651087160000000,  0.199126520000000,  0.343822390000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.356008240000000,  0.797888860000000,  0.656561160000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.276139450000000,  0.519633110000000,  0.085274500000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.284784770000000,  0.085690450000000,  0.903439040000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.854543670000000,  0.349146050000000,  0.622180280000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.510633630000000,  0.700531410000000,  0.415404220000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.797888860000000,  0.356008240000000,  0.156561160000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.085690450000000,  0.284784770000000,  0.403439040000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.635246010000000,  0.156671790000000,  0.880684870000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.078066844399977,    -0.178817766009979,     0.036952239153083 ] # a*  - [     0.078066844399977,     0.178817766009979,     0.036952239153083 ] # b*  - [    -0.000193778592561,     0.000000000000000,     0.107526660722755 ] # c*unit_cell:  lattice:  - [    12.798617719999999,     0.000000000000000,     0.023064960000000 ] # a  - [     0.000000000000000,     5.592285500000000,     0.000000000000000 ] # b  - [    -4.398328560000000,     0.000000000000000,     9.292092690000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.773166950000000,  0.453633160000000,  0.155679300000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.999228750000000,  0.044694630000000,  0.744215540000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.999228750000000,  0.955305370000000,  0.244215540000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.273166950000000,  0.046366840000000,  0.655679300000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.273166950000000,  0.953633160000000,  0.155679300000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.499228750000000,  0.544694630000000,  0.744215540000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.499228750000000,  0.455305370000000,  0.244215540000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 8    coordinates: [  0.773166950000000,  0.546366840000000,  0.655679300000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Te # 9    coordinates: [  0.728184680000000,  0.918464770000000,  0.380358990000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.999543320000000,  0.492589020000000,  0.503722690000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.228184680000000,  0.581535230000000,  0.880358990000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.999543320000000,  0.507410980000000,  0.003722690000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.228184680000000,  0.418464770000000,  0.380358990000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 14    coordinates: [  0.499543320000000,  0.992589020000000,  0.503722690000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 15    coordinates: [  0.728184680000000,  0.081535230000000,  0.880358990000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 16    coordinates: [  0.499543320000000,  0.007410980000000,  0.003722690000000 ]    mass: 127.600000    reduced_to: 12  - symbol: O  # 17    coordinates: [  0.601844860000000,  0.252698810000000,  0.122180280000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.815891740000000,  0.902641520000000,  0.590259050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.925106840000000,  0.725980320000000,  0.843822390000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.897886280000000,  0.378253170000000,  0.585274500000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.895958900000000,  0.739287110000000,  0.380684870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.815891740000000,  0.097358480000000,  0.090259050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.105582520000000,  0.405051110000000,  0.915404220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.925106840000000,  0.274019680000000,  0.343822390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.076948550000000,  0.720940310000000,  0.656561160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.897886280000000,  0.621746830000000,  0.085274500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.185237610000000,  0.900452840000000,  0.903439040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.101844860000000,  0.247301190000000,  0.622180280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.105582520000000,  0.594948890000000,  0.415404220000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.076948550000000,  0.279059690000000,  0.156561160000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.185237610000000,  0.099547160000000,  0.403439040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.395958900000000,  0.760712890000000,  0.880684870000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.101844860000000,  0.752698810000000,  0.122180280000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 34    coordinates: [  0.315891740000000,  0.402641520000000,  0.590259050000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 35    coordinates: [  0.425106840000000,  0.225980320000000,  0.843822390000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.397886280000000,  0.878253170000000,  0.585274500000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 37    coordinates: [  0.395958900000000,  0.239287110000000,  0.380684870000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 38    coordinates: [  0.315891740000000,  0.597358480000000,  0.090259050000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 39    coordinates: [  0.605582520000000,  0.905051110000000,  0.915404220000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 40    coordinates: [  0.425106840000000,  0.774019680000000,  0.343822390000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 41    coordinates: [  0.576948550000000,  0.220940310000000,  0.656561160000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 42    coordinates: [  0.397886280000000,  0.121746830000000,  0.085274500000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 43    coordinates: [  0.685237610000000,  0.400452840000000,  0.903439040000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 44    coordinates: [  0.601844860000000,  0.747301190000000,  0.622180280000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 45    coordinates: [  0.605582520000000,  0.094948890000000,  0.415404220000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 46    coordinates: [  0.576948550000000,  0.779059690000000,  0.156561160000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 47    coordinates: [  0.685237610000000,  0.599547160000000,  0.403439040000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 48    coordinates: [  0.895958900000000,  0.260712890000000,  0.880684870000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [    12.798617719999999,     0.000000000000000,     0.023064960000000 ] # a  - [     0.000000000000000,    11.184571000000000,     0.000000000000000 ] # b  - [    -4.398328560000000,     0.000000000000000,     9.292092690000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.773166950000000,  0.226816580000000,  0.155679300000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.773166950000000,  0.726816580000000,  0.155679300000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.999228750000000,  0.022347315000000,  0.744215540000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.999228750000000,  0.522347315000000,  0.744215540000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 5    coordinates: [  0.999228750000000,  0.477652685000000,  0.244215540000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.999228750000000,  0.977652685000000,  0.244215540000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.273166950000000,  0.023183420000000,  0.655679300000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.273166950000000,  0.523183420000000,  0.655679300000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 9    coordinates: [  0.273166950000000,  0.476816580000000,  0.155679300000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.273166950000000,  0.976816580000000,  0.155679300000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.499228750000000,  0.272347315000000,  0.744215540000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 12    coordinates: [  0.499228750000000,  0.772347315000000,  0.744215540000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 13    coordinates: [  0.499228750000000,  0.227652685000000,  0.244215540000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 14    coordinates: [  0.499228750000000,  0.727652685000000,  0.244215540000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 15    coordinates: [  0.773166950000000,  0.273183420000000,  0.655679300000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 16    coordinates: [  0.773166950000000,  0.773183420000000,  0.655679300000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Te # 17    coordinates: [  0.728184680000000,  0.459232385000000,  0.380358990000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.728184680000000,  0.959232385000000,  0.380358990000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.999543320000000,  0.246294510000000,  0.503722690000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.999543320000000,  0.746294510000000,  0.503722690000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.228184680000000,  0.290767615000000,  0.880358990000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.228184680000000,  0.790767615000000,  0.880358990000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.999543320000000,  0.253705490000000,  0.003722690000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.999543320000000,  0.753705490000000,  0.003722690000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.228184680000000,  0.209232385000000,  0.380358990000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 26    coordinates: [  0.228184680000000,  0.709232385000000,  0.380358990000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 27    coordinates: [  0.499543320000000,  0.496294510000000,  0.503722690000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 28    coordinates: [  0.499543320000000,  0.996294510000000,  0.503722690000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 29    coordinates: [  0.728184680000000,  0.040767615000000,  0.880358990000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 30    coordinates: [  0.728184680000000,  0.540767615000000,  0.880358990000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 31    coordinates: [  0.499543320000000,  0.003705490000000,  0.003722690000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 32    coordinates: [  0.499543320000000,  0.503705490000000,  0.003722690000000 ]    mass: 127.600000    reduced_to: 23  - symbol: O  # 33    coordinates: [  0.601844860000000,  0.126349405000000,  0.122180280000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.601844860000000,  0.626349405000000,  0.122180280000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.815891740000000,  0.451320760000000,  0.590259050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.815891740000000,  0.951320760000000,  0.590259050000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.925106840000000,  0.362990160000000,  0.843822390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.925106840000000,  0.862990160000000,  0.843822390000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.897886280000000,  0.189126585000000,  0.585274500000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.897886280000000,  0.689126585000000,  0.585274500000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.895958900000000,  0.369643555000000,  0.380684870000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.895958900000000,  0.869643555000000,  0.380684870000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.815891740000000,  0.048679240000000,  0.090259050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.815891740000000,  0.548679240000000,  0.090259050000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.105582520000000,  0.202525555000000,  0.915404220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.105582520000000,  0.702525555000000,  0.915404220000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.925106840000000,  0.137009840000000,  0.343822390000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.925106840000000,  0.637009840000000,  0.343822390000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.076948550000000,  0.360470155000000,  0.656561160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.076948550000000,  0.860470155000000,  0.656561160000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.897886280000000,  0.310873415000000,  0.085274500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.897886280000000,  0.810873415000000,  0.085274500000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.185237610000000,  0.450226420000000,  0.903439040000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.185237610000000,  0.950226420000000,  0.903439040000000 ]    mass: 15.999400    reduced_to: 53  - 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