# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7bff7cf9-4733-49c4-b84a-bd400ad452ad/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 / Cc (9) / materials id 778194](https://mdr.nims.go.jp/datasets/384b01d7-83d6-4411-9a45-450a3aa1f106) ## 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: "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, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.163089460000000, 0.916404300000000, 0.500132210000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.916404300000000, 0.163089460000000, 0.000132210000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.101621919303023, -0.184788013122381, 0.064058295764290 ] # a* - [ 0.101621919303023, 0.184788013122381, 0.064058295764290 ] # b* - [ 0.000583009896952, 0.000000000000000, 0.200566784322978 ] # c*unit_cell: lattice: - [ 9.858460709999999, 0.000000000000000, -0.028656690000000 ] # a - [ 0.000000000000000, 5.411606430000000, 0.000000000000000 ] # b - [ -3.148657910000000, 0.000000000000000, 4.995022990000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.538667260000000, 0.083280370000000, 0.635497690000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.538667260000000, 0.916719630000000, 0.135497690000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.710714620000000, 0.572573600000000, 0.626221360000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.710714620000000, 0.427426400000000, 0.126221360000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.038667260000000, 0.583280370000000, 0.635497690000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.038667260000000, 0.416719630000000, 0.135497690000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 7 coordinates: [ 0.210714620000000, 0.072573600000000, 0.626221360000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 8 coordinates: [ 0.210714620000000, 0.927426400000000, 0.126221360000000 ] mass: 72.640000 reduced_to: 4 - symbol: N # 9 coordinates: [ 0.630566330000000, 0.883580070000000, 0.500934940000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.630566330000000, 0.116419930000000, 0.000934940000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.830204920000000, 0.479289980000000, 0.487213810000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.830204920000000, 0.520710020000000, 0.987213810000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.130566330000000, 0.383580070000000, 0.500934940000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.130566330000000, 0.616419930000000, 0.000934940000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 15 coordinates: [ 0.330204920000000, 0.979289980000000, 0.487213810000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 16 coordinates: [ 0.330204920000000, 0.020710020000000, 0.987213810000000 ] mass: 14.006700 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.539746880000000, 0.376657420000000, 0.500132210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.539746880000000, 0.623342580000000, 0.000132210000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.039746880000000, 0.876657420000000, 0.500132210000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.039746880000000, 0.123342580000000, 0.000132210000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.858460709999999, 0.000000000000000, -0.028656690000000 ] # a - 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symbol: N # 63 coordinates: [ 0.330204920000000, 0.010355010000000, 0.993606905000000 ] mass: 14.006700 reduced_to: 45 - symbol: N # 64 coordinates: [ 0.330204920000000, 0.510355010000000, 0.993606905000000 ] mass: 14.006700 reduced_to: 45 - symbol: O # 65 coordinates: [ 0.539746880000000, 0.188328710000000, 0.250066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.539746880000000, 0.688328710000000, 0.250066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.539746880000000, 0.188328710000000, 0.750066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.539746880000000, 0.688328710000000, 0.750066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.539746880000000, 0.311671290000000, 0.000066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.539746880000000, 0.811671290000000, 0.000066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.539746880000000, 0.311671290000000, 0.500066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.539746880000000, 0.811671290000000, 0.500066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.039746880000000, 0.438328710000000, 0.250066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 74 coordinates: [ 0.039746880000000, 0.938328710000000, 0.250066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 75 coordinates: [ 0.039746880000000, 0.438328710000000, 0.750066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 76 coordinates: [ 0.039746880000000, 0.938328710000000, 0.750066105000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 77 coordinates: [ 0.039746880000000, 0.061671290000000, 0.000066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 78 coordinates: [ 0.039746880000000, 0.561671290000000, 0.000066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 79 coordinates: [ 0.039746880000000, 0.061671290000000, 0.500066105000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 80 coordinates: [ 0.039746880000000, 0.561671290000000, 0.500066105000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Ge) - 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[ -0.660479940000000, -2.390909540000000, -0.238920650000000 ] - [ 0.300008810000000, -0.282072210000000, -2.488992320000000 ]- # 7 (N) - [ -2.844696880000000, 0.003784870000000, 0.000848080000000 ] - [ 0.081962380000000, -1.391572700000000, -0.330549360000000 ] - [ 0.100336740000000, -0.413261880000000, -2.696879220000000 ]- # 8 (N) - [ -2.844696880000000, -0.003784870000000, 0.000848080000000 ] - [ -0.081962380000000, -1.391572700000000, 0.330549360000000 ] - [ 0.100336740000000, 0.413261880000000, -2.696879220000000 ]- # 9 (O) - [ -1.807431340000000, -0.887455760000000, 0.059326270000000 ] - [ -0.849892640000000, -2.637346190000000, 0.036212970000000 ] - [ 0.042354070000000, -0.068259050000000, -1.453311480000000 ]- # 10 (O) - [ -1.807431340000000, 0.887455760000000, 0.059326270000000 ] - [ 0.849892640000000, -2.637346190000000, -0.036212970000000 ] - [ 0.042354070000000, 0.068259050000000, -1.453311480000000 ]dielectric_constant: - [ 4.269336940000000, 0.000000000000000, -0.209936450000000 ] - [ 0.000000000000000, 4.130492810000000, 0.000000000000000 ] - [ -0.209978100000000, 0.000000000000000, 4.443347720000000 ]displacements:- atom: 1 displacement: [ 0.0099999577524933, 0.0000000000000000, -0.0000290679952739 ] forces: - [ -0.2779669200000000, -0.0158846900000000, 0.0332587500000000 ] - [ -0.0031125600000000, -0.0021035600000000, 0.0024304700000000 ] - [ 0.0009967700000000, -0.0007778700000000, -0.0046890500000000 ] - [ 0.0009787600000000, -0.0003191200000000, -0.0015966200000000 ] - [ -0.0002961400000000, 0.0006236900000000, -0.0020879600000000 ] - [ 0.0028747700000000, 0.0025001400000000, -0.0315220100000000 ] - [ -0.0002849200000000, -0.0012051900000000, -0.0000237100000000 ] - [ 0.0029303900000000, 0.0024113800000000, -0.0191815400000000 ] - [ 0.0123403500000000, 0.0188036900000000, 0.0000107100000000 ] - [ 0.0066200000000000, -0.0248320000000000, 0.0082821000000000 ] - [ 0.0012399100000000, -0.0004043000000000, 0.0003152500000000 ] - [ 0.0012319800000000, 0.0008702400000000, -0.0012416000000000 ] - 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