# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/049c46c2-df91-446d-83fc-99c45b864f34/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 ZnTe2O5 / P4_2/nbc (133) / materials id 779698](https://mdr.nims.go.jp/datasets/916f9906-9025-4401-8297-1f54d887b28d)

## 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: "P4_2/nbc"  number: 133  Hall_symbol: "P 4n 2c -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.625485140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.625485140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.763065290000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: Te # 9    coordinates: [  0.289353030000000,  0.321284610000000,  0.134430720000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.289353030000000,  0.678715390000000,  0.365569280000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.321284610000000,  0.710646970000000,  0.865569280000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.321284610000000,  0.289353030000000,  0.634430720000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.678715390000000,  0.289353030000000,  0.865569280000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.678715390000000,  0.710646970000000,  0.634430720000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.710646970000000,  0.321284610000000,  0.365569280000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.710646970000000,  0.678715390000000,  0.134430720000000 ]    mass: 127.600000  - symbol: Te # 17    coordinates: [  0.789353030000000,  0.821284610000000,  0.365569280000000 ]    mass: 127.600000  - symbol: Te # 18    coordinates: [  0.789353030000000,  0.178715390000000,  0.134430720000000 ]    mass: 127.600000  - symbol: Te # 19    coordinates: [  0.821284610000000,  0.789353030000000,  0.865569280000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.821284610000000,  0.210646970000000,  0.634430720000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.178715390000000,  0.789353030000000,  0.634430720000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.178715390000000,  0.210646970000000,  0.865569280000000 ]    mass: 127.600000  - symbol: Te # 23    coordinates: [  0.210646970000000,  0.821284610000000,  0.134430720000000 ]    mass: 127.600000  - symbol: Te # 24    coordinates: [  0.210646970000000,  0.178715390000000,  0.365569280000000 ]    mass: 127.600000  - symbol: O  # 25    coordinates: [  0.265572310000000,  0.876481690000000,  0.298461290000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.265572310000000,  0.123518310000000,  0.201538710000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.301588260000000,  0.198411740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.301588260000000,  0.801588260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.359886500000000,  0.927259700000000,  0.881985890000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.359886500000000,  0.072740300000000,  0.618014110000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.376481690000000,  0.234427690000000,  0.798461290000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.376481690000000,  0.765572310000000,  0.701538710000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.427259700000000,  0.859886500000000,  0.118014110000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.427259700000000,  0.140113500000000,  0.381985890000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.572740300000000,  0.859886500000000,  0.381985890000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.572740300000000,  0.140113500000000,  0.118014110000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.623518310000000,  0.765572310000000,  0.798461290000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.623518310000000,  0.234427690000000,  0.701538710000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.640113500000000,  0.072740300000000,  0.881985890000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.640113500000000,  0.927259700000000,  0.618014110000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.698411740000000,  0.801588260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.698411740000000,  0.198411740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.734427690000000,  0.876481690000000,  0.201538710000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.734427690000000,  0.123518310000000,  0.298461290000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.765572310000000,  0.376481690000000,  0.201538710000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.765572310000000,  0.623518310000000,  0.298461290000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.801588260000000,  0.301588260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.801588260000000,  0.698411740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.859886500000000,  0.427259700000000,  0.618014110000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.859886500000000,  0.572740300000000,  0.881985890000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.876481690000000,  0.265572310000000,  0.798461290000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.876481690000000,  0.734427690000000,  0.701538710000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.927259700000000,  0.359886500000000,  0.381985890000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.927259700000000,  0.640113500000000,  0.118014110000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.072740300000000,  0.359886500000000,  0.118014110000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.072740300000000,  0.640113500000000,  0.381985890000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.123518310000000,  0.265572310000000,  0.701538710000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.123518310000000,  0.734427690000000,  0.798461290000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.140113500000000,  0.427259700000000,  0.881985890000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.140113500000000,  0.572740300000000,  0.618014110000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.198411740000000,  0.301588260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.198411740000000,  0.698411740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.234427690000000,  0.376481690000000,  0.298461290000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.234427690000000,  0.623518310000000,  0.201538710000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.115935507831621,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115935507831621,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.078351083950304 ] # c*unit_cell:  lattice:  - [     8.625485140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.625485140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.763065290000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.289353030000000,  0.321284610000000,  0.134430720000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.289353030000000,  0.678715390000000,  0.365569280000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.321284610000000,  0.710646970000000,  0.865569280000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.321284610000000,  0.289353030000000,  0.634430720000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.678715390000000,  0.289353030000000,  0.865569280000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.678715390000000,  0.710646970000000,  0.634430720000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.710646970000000,  0.321284610000000,  0.365569280000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.710646970000000,  0.678715390000000,  0.134430720000000 ]    mass: 127.600000    reduced_to: 16  - symbol: Te # 17    coordinates: [  0.789353030000000,  0.821284610000000,  0.365569280000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.789353030000000,  0.178715390000000,  0.134430720000000 ]    mass: 127.600000    reduced_to: 18  - symbol: Te # 19    coordinates: [  0.821284610000000,  0.789353030000000,  0.865569280000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.821284610000000,  0.210646970000000,  0.634430720000000 ]    mass: 127.600000    reduced_to: 20  - symbol: Te # 21    coordinates: [  0.178715390000000,  0.789353030000000,  0.634430720000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.178715390000000,  0.210646970000000,  0.865569280000000 ]    mass: 127.600000    reduced_to: 22  - symbol: Te # 23    coordinates: [  0.210646970000000,  0.821284610000000,  0.134430720000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.210646970000000,  0.178715390000000,  0.365569280000000 ]    mass: 127.600000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.265572310000000,  0.876481690000000,  0.298461290000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.265572310000000,  0.123518310000000,  0.201538710000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.301588260000000,  0.198411740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.301588260000000,  0.801588260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.359886500000000,  0.927259700000000,  0.881985890000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.359886500000000,  0.072740300000000,  0.618014110000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.376481690000000,  0.234427690000000,  0.798461290000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.376481690000000,  0.765572310000000,  0.701538710000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.427259700000000,  0.859886500000000,  0.118014110000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.427259700000000,  0.140113500000000,  0.381985890000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.572740300000000,  0.859886500000000,  0.381985890000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.572740300000000,  0.140113500000000,  0.118014110000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.623518310000000,  0.765572310000000,  0.798461290000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.623518310000000,  0.234427690000000,  0.701538710000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.640113500000000,  0.072740300000000,  0.881985890000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.640113500000000,  0.927259700000000,  0.618014110000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.698411740000000,  0.801588260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.698411740000000,  0.198411740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.734427690000000,  0.876481690000000,  0.201538710000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.734427690000000,  0.123518310000000,  0.298461290000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.765572310000000,  0.376481690000000,  0.201538710000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.765572310000000,  0.623518310000000,  0.298461290000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.801588260000000,  0.301588260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.801588260000000,  0.698411740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.859886500000000,  0.427259700000000,  0.618014110000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.859886500000000,  0.572740300000000,  0.881985890000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.876481690000000,  0.265572310000000,  0.798461290000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.876481690000000,  0.734427690000000,  0.701538710000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.927259700000000,  0.359886500000000,  0.381985890000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.927259700000000,  0.640113500000000,  0.118014110000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.072740300000000,  0.359886500000000,  0.118014110000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.072740300000000,  0.640113500000000,  0.381985890000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.123518310000000,  0.265572310000000,  0.701538710000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.123518310000000,  0.734427690000000,  0.798461290000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.140113500000000,  0.427259700000000,  0.881985890000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.140113500000000,  0.572740300000000,  0.618014110000000 ]    mass: 15.999400    reduced_to: 60  - symbol: O  # 61    coordinates: [  0.198411740000000,  0.301588260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.198411740000000,  0.698411740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 62  - symbol: O  # 63    coordinates: [  0.234427690000000,  0.376481690000000,  0.298461290000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.234427690000000,  0.623518310000000,  0.201538710000000 ]    mass: 15.999400    reduced_to: 64supercell:  lattice:  - [     8.625485140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.625485140000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.763065290000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 3  - 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