# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3b081a5-084d-442a-bdc4-5f672d467ae0/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 Ge2N2O / Cmc2_1 (36) / materials id 4187](https://mdr.nims.go.jp/datasets/9fc29069-2a5d-4193-811f-45486aae4997)

## 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: "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:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.671427415000000,    -2.890276230000000,     0.000000000000000 ] # a  - [     4.671427415000000,     2.890276230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.124081910000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.663802180000000,  0.920525040000000,  0.767574150000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.336197820000000,  0.079474960000000,  0.267574150000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.920525040000000,  0.663802180000000,  0.267574150000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.079474960000000,  0.336197820000000,  0.767574150000000 ]    mass: 14.006700  - symbol: O  # 5    coordinates: [  0.243044170000000,  0.756955830000000,  0.702275030000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.756955830000000,  0.243044170000000,  0.202275030000000 ]    mass: 15.999400  - symbol: Ge # 7    coordinates: [  0.979868170000000,  0.670558350000000,  0.617288330000000 ]    mass: 72.640000  - symbol: Ge # 8    coordinates: [  0.020131830000000,  0.329441650000000,  0.117288330000000 ]    mass: 72.640000  - symbol: Ge # 9    coordinates: [  0.670558350000000,  0.979868170000000,  0.117288330000000 ]    mass: 72.640000  - symbol: Ge # 10    coordinates: [  0.329441650000000,  0.020131830000000,  0.617288330000000 ]    mass: 72.640000  reciprocal_lattice: # without 2pi  - [     0.107033665640291,    -0.172993845643605,     0.000000000000000 ] # a*  - [     0.107033665640291,     0.172993845643605,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.195156911533446 ] # c*unit_cell:  lattice:  - [     9.342854830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.780552460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.124081910000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.292163610000000,  0.628361430000000,  0.767574150000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.707836390000000,  0.371638570000000,  0.267574150000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.292163610000000,  0.371638570000000,  0.267574150000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.707836390000000,  0.628361430000000,  0.767574150000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.792163610000000,  0.128361430000000,  0.767574150000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.207836390000000,  0.871638570000000,  0.267574150000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 7    coordinates: [  0.792163610000000,  0.871638570000000,  0.267574150000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 8    coordinates: [  0.207836390000000,  0.128361430000000,  0.767574150000000 ]    mass: 14.006700    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.756955830000000,  0.702275030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.243044170000000,  0.202275030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.256955830000000,  0.702275030000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.743044170000000,  0.202275030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: Ge # 13    coordinates: [  0.325213260000000,  0.345345090000000,  0.617288330000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 14    coordinates: [  0.674786740000000,  0.654654910000000,  0.117288330000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 15    coordinates: [  0.325213260000000,  0.654654910000000,  0.117288330000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 16    coordinates: [  0.674786740000000,  0.345345090000000,  0.617288330000000 ]    mass: 72.640000    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.825213260000000,  0.845345090000000,  0.617288330000000 ]    mass: 72.640000    reduced_to: 13  - symbol: Ge # 18    coordinates: [  0.174786740000000,  0.154654910000000,  0.117288330000000 ]    mass: 72.640000    reduced_to: 14  - symbol: Ge # 19    coordinates: [  0.825213260000000,  0.154654910000000,  0.117288330000000 ]    mass: 72.640000    reduced_to: 15  - symbol: Ge # 20    coordinates: [  0.174786740000000,  0.845345090000000,  0.617288330000000 ]    mass: 72.640000    reduced_to: 16supercell:  lattice:  - [     9.342854830000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.561104920000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.248163820000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.292163610000000,  0.314180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.292163610000000,  0.814180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.292163610000000,  0.314180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.292163610000000,  0.814180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.707836390000000,  0.185819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.707836390000000,  0.685819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.707836390000000,  0.185819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 8    coordinates: [  0.707836390000000,  0.685819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 9    coordinates: [  0.292163610000000,  0.185819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 10    coordinates: [  0.292163610000000,  0.685819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 11    coordinates: [  0.292163610000000,  0.185819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 12    coordinates: [  0.292163610000000,  0.685819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 13    coordinates: [  0.707836390000000,  0.314180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 14    coordinates: [  0.707836390000000,  0.814180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 15    coordinates: [  0.707836390000000,  0.314180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 16    coordinates: [  0.707836390000000,  0.814180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 17    coordinates: [  0.792163610000000,  0.064180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 18    coordinates: [  0.792163610000000,  0.564180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 19    coordinates: [  0.792163610000000,  0.064180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.792163610000000,  0.564180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.207836390000000,  0.435819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 22    coordinates: [  0.207836390000000,  0.935819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 23    coordinates: [  0.207836390000000,  0.435819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 24    coordinates: [  0.207836390000000,  0.935819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 25    coordinates: [  0.792163610000000,  0.435819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 26    coordinates: [  0.792163610000000,  0.935819285000000,  0.133787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 27    coordinates: [  0.792163610000000,  0.435819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 28    coordinates: [  0.792163610000000,  0.935819285000000,  0.633787075000000 ]    mass: 14.006700    reduced_to: 9  - symbol: N  # 29    coordinates: [  0.207836390000000,  0.064180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 30    coordinates: [  0.207836390000000,  0.564180715000000,  0.383787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 31    coordinates: [  0.207836390000000,  0.064180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: N  # 32    coordinates: [  0.207836390000000,  0.564180715000000,  0.883787075000000 ]    mass: 14.006700    reduced_to: 13  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.378477915000000,  0.351137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.878477915000000,  0.351137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.378477915000000,  0.851137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.878477915000000,  0.851137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.121522085000000,  0.101137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.621522085000000,  0.101137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.121522085000000,  0.601137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.621522085000000,  0.601137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.128477915000000,  0.351137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.628477915000000,  0.351137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.128477915000000,  0.851137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.628477915000000,  0.851137515000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.371522085000000,  0.101137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.871522085000000,  0.101137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.371522085000000,  0.601137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.871522085000000,  0.601137515000000 ]    mass: 15.999400    reduced_to: 37  - symbol: Ge # 49    coordinates: [  0.325213260000000,  0.172672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 50    coordinates: [  0.325213260000000,  0.672672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 51    coordinates: [  0.325213260000000,  0.172672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 52    coordinates: [  0.325213260000000,  0.672672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 53    coordinates: [  0.674786740000000,  0.327327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 54    coordinates: [  0.674786740000000,  0.827327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 55    coordinates: [  0.674786740000000,  0.327327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 56    coordinates: [  0.674786740000000,  0.827327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 57    coordinates: [  0.325213260000000,  0.327327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 58    coordinates: [  0.325213260000000,  0.827327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 59    coordinates: [  0.325213260000000,  0.327327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 60    coordinates: [  0.325213260000000,  0.827327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 61    coordinates: [  0.674786740000000,  0.172672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.674786740000000,  0.672672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 63    coordinates: [  0.674786740000000,  0.172672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 64    coordinates: [  0.674786740000000,  0.672672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 65    coordinates: [  0.825213260000000,  0.422672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 66    coordinates: [  0.825213260000000,  0.922672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 67    coordinates: [  0.825213260000000,  0.422672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 68    coordinates: [  0.825213260000000,  0.922672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 49  - symbol: Ge # 69    coordinates: [  0.174786740000000,  0.077327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 70    coordinates: [  0.174786740000000,  0.577327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 71    coordinates: [  0.174786740000000,  0.077327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 72    coordinates: [  0.174786740000000,  0.577327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 53  - symbol: Ge # 73    coordinates: [  0.825213260000000,  0.077327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 74    coordinates: [  0.825213260000000,  0.577327455000000,  0.058644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 75    coordinates: [  0.825213260000000,  0.077327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 76    coordinates: [  0.825213260000000,  0.577327455000000,  0.558644165000000 ]    mass: 72.640000    reduced_to: 57  - symbol: Ge # 77    coordinates: [  0.174786740000000,  0.422672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 78    coordinates: [  0.174786740000000,  0.922672545000000,  0.308644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 79    coordinates: [  0.174786740000000,  0.422672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 80    coordinates: [  0.174786740000000,  0.922672545000000,  0.808644165000000 ]    mass: 72.640000    reduced_to: 61born_effective_charge:- # 1 (N)  - [ -1.597615490000000,  0.546372100000000, -0.386601850000000 ]  - [  0.625310310000000, -2.645446390000000, -0.085624280000000 ]  - [ -0.275953060000000, -0.171069890000000, -2.785785480000000 ]- # 2 (N)  - [ -1.597615490000000,  0.546372100000000,  0.386601850000000 ]  - [  0.625310310000000, -2.645446390000000,  0.085624280000000 ]  - [  0.275953060000000,  0.171069890000000, -2.785785480000000 ]- # 3 (N)  - [ -1.597615490000000, -0.546372100000000, -0.386601850000000 ]  - [ -0.625310310000000, -2.645446390000000,  0.085624280000000 ]  - [ -0.275953060000000,  0.171069890000000, -2.785785480000000 ]- # 4 (N)  - [ -1.597615490000000, -0.546372100000000,  0.386601850000000 ]  - [ -0.625310310000000, -2.645446390000000, -0.085624280000000 ]  - [  0.275953060000000, -0.171069890000000, -2.785785480000000 ]- # 5 (O)  - [ -3.508969040000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.229728890000000,  0.021333740000000 ]  - [  0.000000000000000, -0.035744710000000, -1.247760000000000 ]- # 6 (O)  - [ -3.508969040000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000, -1.229728890000000, -0.021333740000000 ]  - [ -0.000000000000000,  0.035744710000000, -1.247760000000000 ]- # 7 (Ge)  - [  3.352100010000000, -0.239695310000000,  0.216485550000000 ]  - [  0.544180020000000,  3.260310830000000, -0.037211960000000 ]  - [ -0.227545030000000,  0.028046790000000,  3.409665480000000 ]- # 8 (Ge)  - [  3.352100010000000, -0.239695310000000, -0.216485550000000 ]  - [  0.544180020000000,  3.260310830000001,  0.037211960000000 ]  - [  0.227545030000000, -0.028046790000000,  3.409665480000000 ]- # 9 (Ge)  - [  3.352100010000000,  0.239695310000000,  0.216485550000000 ]  - [ -0.544180020000000,  3.260310830000001,  0.037211960000000 ]  - [ -0.227545030000000, -0.028046790000000,  3.409665480000000 ]- # 10 (Ge)  - [  3.352100010000000,  0.239695310000000, -0.216485550000000 ]  - [ -0.544180020000000,  3.260310830000001, -0.037211960000000 ]  - [  0.227545030000000,  0.028046790000000,  3.409665480000000 ]dielectric_constant:  - [  3.891400100000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.137358860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.332349850000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1209600900000000,  0.0994729700000000, -0.0666217600000000 ]  - [  -0.0018563800000000, -0.0000974000000000, -0.0002152700000000 ]  - [  -0.0021430800000000,  0.0016152000000000,  0.0001862700000000 ]  - [  -0.0015012800000000,  0.0000595900000000, -0.0002252300000000 ]  - [   0.0026676900000000, -0.0001487400000000, -0.0014801600000000 ]  - [   0.0016975600000000, -0.0010509100000000, -0.0000745900000000 ]  - [   0.0026684300000000, -0.0014289200000000,  0.0002573400000000 ]  - [   0.0016986900000000, -0.0006787900000000, -0.0004112300000000 ]  - [  -0.0042183900000000,  0.0004613900000000,  0.0011862600000000 ]  - [  -0.0019910900000000, -0.0015681700000000,  0.0001227700000000 ]  - [  -0.0042455400000000, -0.0022039800000000,  0.0030944900000000 ]  - [  -0.0019882100000000, -0.0014354400000000, -0.0005577700000000 ]  - [   0.0069112600000000,  0.0028465600000000, -0.0014999200000000 ]  - [   0.0014695800000000, -0.0003090600000000, -0.0002359700000000 ]  - [   0.0021196600000000,  0.0010894000000000,  0.0001034200000000 ]  - [   0.0014114200000000,  0.0002625100000000, -0.0001758300000000 ]  - [   0.0006007400000000, -0.0002855800000000,  0.0003385300000000 ]  - [   0.0005911200000000, -0.0008496400000000, -0.0006019200000000 ]  - [  -0.0012810900000000,  0.0001924000000000, -0.0001228900000000 ]  - [  -0.0012813500000000,  0.0007078700000000,  0.0002756500000000 ]  - [   0.0005617100000000, -0.0026860900000000,  0.0029783200000000 ]  - 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