# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4bd967ad-e1a7-45fb-81bb-745dd85c7a31/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 GeO2 / P4_2/mnm (136) / materials id 470](https://mdr.nims.go.jp/datasets/54a43817-bbe4-44b0-b7bb-320ffdac79a2)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   4 ]primitive_cell:  lattice:  - [     4.425909620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.425909620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.886469390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.693725740000000,  0.693725740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.806274260000000,  0.193725740000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.306274260000000,  0.306274260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.193725740000000,  0.806274260000000,  0.500000000000000 ]    mass: 15.999400  - symbol: Ge # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000  - symbol: Ge # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.225942255007006,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.225942255007006,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.346443999532592 ] # c*unit_cell:  lattice:  - [     4.425909620000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.425909620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     2.886469390000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.693725740000000,  0.693725740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.806274260000000,  0.193725740000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.306274260000000,  0.306274260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.193725740000000,  0.806274260000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Ge # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 5  - symbol: Ge # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 6supercell:  lattice:  - [     8.851819239999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.851819239999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.545877559999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.346862870000000,  0.346862870000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.846862870000000,  0.346862870000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.346862870000000,  0.846862870000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.846862870000000,  0.846862870000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.346862870000000,  0.346862870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.846862870000000,  0.346862870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.346862870000000,  0.846862870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.846862870000000,  0.846862870000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.346862870000000,  0.346862870000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.846862870000000,  0.346862870000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.346862870000000,  0.846862870000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.846862870000000,  0.846862870000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.346862870000000,  0.346862870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.846862870000000,  0.346862870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.346862870000000,  0.846862870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.846862870000000,  0.846862870000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.403137130000000,  0.096862870000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.903137130000000,  0.096862870000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.403137130000000,  0.596862870000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.903137130000000,  0.596862870000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.403137130000000,  0.096862870000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.903137130000000,  0.096862870000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.403137130000000,  0.596862870000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.903137130000000,  0.596862870000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.403137130000000,  0.096862870000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 26    coordinates: [  0.903137130000000,  0.096862870000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 27    coordinates: [  0.403137130000000,  0.596862870000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 28    coordinates: [  0.903137130000000,  0.596862870000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 29    coordinates: [  0.403137130000000,  0.096862870000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.903137130000000,  0.096862870000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 31    coordinates: [  0.403137130000000,  0.596862870000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.903137130000000,  0.596862870000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 33    coordinates: [  0.153137130000000,  0.153137130000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.653137130000000,  0.153137130000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.153137130000000,  0.653137130000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.653137130000000,  0.653137130000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.153137130000000,  0.153137130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.653137130000000,  0.153137130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.153137130000000,  0.653137130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.653137130000000,  0.653137130000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.153137130000000,  0.153137130000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.653137130000000,  0.153137130000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.153137130000000,  0.653137130000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.653137130000000,  0.653137130000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.153137130000000,  0.153137130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 46    coordinates: [  0.653137130000000,  0.153137130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 47    coordinates: [  0.153137130000000,  0.653137130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 48    coordinates: [  0.653137130000000,  0.653137130000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 49    coordinates: [  0.096862870000000,  0.403137130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.596862870000000,  0.403137130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.096862870000000,  0.903137130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.596862870000000,  0.903137130000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.096862870000000,  0.403137130000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.596862870000000,  0.403137130000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.096862870000000,  0.903137130000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.596862870000000,  0.903137130000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.096862870000000,  0.403137130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.596862870000000,  0.403137130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.096862870000000,  0.903137130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.596862870000000,  0.903137130000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.096862870000000,  0.403137130000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 62    coordinates: [  0.596862870000000,  0.403137130000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 63    coordinates: [  0.096862870000000,  0.903137130000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 64    coordinates: [  0.596862870000000,  0.903137130000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: Ge # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 67    coordinates: [  0.250000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 68    coordinates: [  0.750000000000000,  0.750000000000000,  0.125000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 69    coordinates: [  0.250000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 70    coordinates: [  0.750000000000000,  0.250000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.375000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 75    coordinates: [  0.250000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 76    coordinates: [  0.750000000000000,  0.750000000000000,  0.625000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.875000000000000 ]    mass: 72.640000    reduced_to: 65  - symbol: Ge # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 85    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 86    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 87    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 88    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 89    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 91    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 93    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 94    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 95    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 96    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 72.640000    reduced_to: 81born_effective_charge:- # 1 (O)  - [ -2.053201240000000, -0.730270560000000,  0.000000000000000 ]  - [ -0.730270560000000, -2.053201240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.207038310000000 ]- # 2 (O)  - [ -2.053201240000000,  0.730270560000000,  0.000000000000000 ]  - [  0.730270560000000, -2.053201240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.207038310000000 ]- # 3 (O)  - [ -2.053201240000000, -0.730270560000000,  0.000000000000000 ]  - [ -0.730270560000000, -2.053201240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.207038310000000 ]- # 4 (O)  - [ -2.053201240000000,  0.730270560000000,  0.000000000000000 ]  - [  0.730270560000000, -2.053201240000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.207038310000000 ]- # 5 (Ge)  - [  4.106402490000000, -0.600257120000000,  0.000000000000000 ]  - [ -0.600257120000000,  4.106402490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.414076630000000 ]- # 6 (Ge)  - [  4.106402490000000,  0.600257120000000,  0.000000000000000 ]  - [  0.600257120000000,  4.106402490000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.414076630000000 ]dielectric_constant:  - [  4.341730700000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.341730700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.605610170000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1639160000000000, -0.0985576800000000,  0.0000000000000000 ]  - [   0.0044081900000000,  0.0007985100000000,  0.0000000000000000 ]  - [  -0.0014556200000000,  0.0008067300000000,  0.0000000000000000 ]  - [   0.0016117900000000,  0.0007443000000000,  0.0000000000000000 ]  - [  -0.0034173700000000, -0.0019889200000000,  0.0019332800000000 ]  - [   0.0038066500000000,  0.0005737000000000,  0.0000206400000000 ]  - [  -0.0010413200000000,  0.0005833800000000,  0.0007395500000000 ]  - [   0.0011360600000000,  0.0007199100000000, -0.0006903500000000 ]  - 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