# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ef3daca-50b9-496a-bcfe-0f8276473ba0/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 NaGe2N3 / Cmc2_1 (36) / materials id 14433](https://mdr.nims.go.jp/datasets/014784eb-0292-417f-a645-1b0bcab52c19) ## 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: - [ 4.941456555000000, -2.894154615000000, 0.000000000000000 ] # a - [ 4.941456555000000, 2.894154615000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.129365300000000 ] # c points: - symbol: N # 1 coordinates: [ 0.742449470000000, 0.257550530000000, 0.046046960000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.257550530000000, 0.742449470000000, 0.546046960000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.658664180000000, 0.923645920000000, 0.619626340000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.076354080000000, 0.341335820000000, 0.619626340000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.923645920000000, 0.658664180000000, 0.119626340000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.341335820000000, 0.076354080000000, 0.119626340000000 ] mass: 14.006700 - symbol: Na # 7 coordinates: [ 0.661736430000000, 0.338263570000000, 0.506227070000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.338263570000000, 0.661736430000000, 0.006227070000000 ] mass: 22.989769 - symbol: Ge # 9 coordinates: [ 0.011525250000000, 0.324382690000000, 0.975236650000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.988474750000000, 0.675617310000000, 0.475236650000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.324382690000000, 0.011525250000000, 0.475236650000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.675617310000000, 0.988474750000000, 0.975236650000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.101184740659933, -0.172762020870817, 0.000000000000000 ] # a* - [ 0.101184740659933, 0.172762020870817, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194955894445654 ] # c*unit_cell: lattice: - [ 9.882913110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.788309230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.129365300000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.257550530000000, 0.046046960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.742449470000000, 0.546046960000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.291155050000000, 0.632490870000000, 0.619626340000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.708844950000000, 0.632490870000000, 0.619626340000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.291155050000000, 0.367509130000000, 0.119626340000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.708844950000000, 0.367509130000000, 0.119626340000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.757550530000000, 0.046046960000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.242449470000000, 0.546046960000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 9 coordinates: [ 0.791155050000000, 0.132490870000000, 0.619626340000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 10 coordinates: [ 0.208844950000000, 0.132490870000000, 0.619626340000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 11 coordinates: [ 0.791155050000000, 0.867509130000000, 0.119626340000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 12 coordinates: [ 0.208844950000000, 0.867509130000000, 0.119626340000000 ] mass: 14.006700 reduced_to: 6 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.338263570000000, 0.506227070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.661736430000000, 0.006227070000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.838263570000000, 0.506227070000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.161736430000000, 0.006227070000000 ] mass: 22.989769 reduced_to: 14 - symbol: Ge # 17 coordinates: [ 0.667953970000000, 0.656428720000000, 0.975236650000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.332046030000000, 0.343571280000000, 0.475236650000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.667953970000000, 0.343571280000000, 0.475236650000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.332046030000000, 0.656428720000000, 0.975236650000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.167953970000000, 0.156428720000000, 0.975236650000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 22 coordinates: [ 0.832046030000000, 0.843571280000000, 0.475236650000000 ] mass: 72.640000 reduced_to: 18 - symbol: Ge # 23 coordinates: [ 0.167953970000000, 0.843571280000000, 0.475236650000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 24 coordinates: [ 0.832046030000000, 0.156428720000000, 0.975236650000000 ] mass: 72.640000 reduced_to: 20supercell: lattice: - [ 9.882913110000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.576618460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.258730600000000 ] # c points: - symbol: N # 1 coordinates: [ 0.000000000000000, 0.128775265000000, 0.023023480000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.628775265000000, 0.023023480000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: N # 39 coordinates: [ 0.208844950000000, 0.066245435000000, 0.809813170000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 40 coordinates: [ 0.208844950000000, 0.566245435000000, 0.809813170000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 41 coordinates: [ 0.791155050000000, 0.433754565000000, 0.059813170000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 42 coordinates: [ 0.791155050000000, 0.933754565000000, 0.059813170000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 43 coordinates: [ 0.791155050000000, 0.433754565000000, 0.559813170000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 44 coordinates: [ 0.791155050000000, 0.933754565000000, 0.559813170000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 45 coordinates: [ 0.208844950000000, 0.433754565000000, 0.059813170000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 46 coordinates: [ 0.208844950000000, 0.933754565000000, 0.059813170000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 47 coordinates: [ 0.208844950000000, 0.433754565000000, 0.559813170000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 48 coordinates: [ 0.208844950000000, 0.933754565000000, 0.559813170000000 ] mass: 14.006700 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.169131785000000, 0.253113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.000000000000000, 0.669131785000000, 0.253113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.000000000000000, 0.169131785000000, 0.753113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.669131785000000, 0.753113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.000000000000000, 0.330868215000000, 0.003113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.000000000000000, 0.830868215000000, 0.003113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.330868215000000, 0.503113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.000000000000000, 0.830868215000000, 0.503113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.500000000000000, 0.419131785000000, 0.253113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 58 coordinates: [ 0.500000000000000, 0.919131785000000, 0.253113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 59 coordinates: [ 0.500000000000000, 0.419131785000000, 0.753113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 60 coordinates: [ 0.500000000000000, 0.919131785000000, 0.753113535000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 61 coordinates: [ 0.500000000000000, 0.080868215000000, 0.003113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 62 coordinates: [ 0.500000000000000, 0.580868215000000, 0.003113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 63 coordinates: [ 0.500000000000000, 0.080868215000000, 0.503113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 64 coordinates: [ 0.500000000000000, 0.580868215000000, 0.503113535000000 ] mass: 22.989769 reduced_to: 53 - symbol: Ge # 65 coordinates: [ 0.667953970000000, 0.328214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.667953970000000, 0.828214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.667953970000000, 0.328214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.667953970000000, 0.828214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.332046030000000, 0.171785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 70 coordinates: [ 0.332046030000000, 0.671785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 71 coordinates: [ 0.332046030000000, 0.171785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 72 coordinates: [ 0.332046030000000, 0.671785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 73 coordinates: [ 0.667953970000000, 0.171785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 74 coordinates: [ 0.667953970000000, 0.671785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 75 coordinates: [ 0.667953970000000, 0.171785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 76 coordinates: [ 0.667953970000000, 0.671785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 77 coordinates: [ 0.332046030000000, 0.328214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 78 coordinates: [ 0.332046030000000, 0.828214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 79 coordinates: [ 0.332046030000000, 0.328214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 80 coordinates: [ 0.332046030000000, 0.828214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 81 coordinates: [ 0.167953970000000, 0.078214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 82 coordinates: [ 0.167953970000000, 0.578214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 83 coordinates: [ 0.167953970000000, 0.078214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 84 coordinates: [ 0.167953970000000, 0.578214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 85 coordinates: [ 0.832046030000000, 0.421785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 86 coordinates: [ 0.832046030000000, 0.921785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 87 coordinates: [ 0.832046030000000, 0.421785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 88 coordinates: [ 0.832046030000000, 0.921785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 69 - symbol: Ge # 89 coordinates: [ 0.167953970000000, 0.421785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 90 coordinates: [ 0.167953970000000, 0.921785640000000, 0.237618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 91 coordinates: [ 0.167953970000000, 0.421785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 92 coordinates: [ 0.167953970000000, 0.921785640000000, 0.737618325000000 ] mass: 72.640000 reduced_to: 73 - symbol: Ge # 93 coordinates: [ 0.832046030000000, 0.078214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 94 coordinates: [ 0.832046030000000, 0.578214360000000, 0.487618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 95 coordinates: [ 0.832046030000000, 0.078214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 77 - symbol: Ge # 96 coordinates: [ 0.832046030000000, 0.578214360000000, 0.987618325000000 ] mass: 72.640000 reduced_to: 77born_effective_charge:- # 1 (N) - [ -3.735850110000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.762866230000000, -0.001137590000000 ] - [ -0.000000000000000, 0.016681760000000, -1.751989440000000 ]- # 2 (N) - [ -3.735850110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.762866230000000, 0.001137590000000 ] - [ 0.000000000000000, -0.016681760000000, -1.751989440000000 ]- # 3 (N) - [ -2.234327920000000, 0.639225270000000, -0.500086060000000 ] - [ 0.683910110000000, -2.758311820000000, -0.084955510000000 ] - [ -0.318287780000000, -0.187984060000000, -2.872428880000000 ]- # 4 (N) - [ -2.234327920000000, -0.639225270000000, 0.500086060000000 ] - [ -0.683910110000000, -2.758311820000000, -0.084955510000000 ] - [ 0.318287780000000, -0.187984060000000, -2.872428880000000 ]- # 5 (N) - [ -2.234327920000000, -0.639225270000000, -0.500086060000000 ] - [ -0.683910110000000, -2.758311820000000, 0.084955510000000 ] - [ -0.318287780000000, 0.187984060000000, -2.872428880000000 ]- # 6 (N) - [ -2.234327920000000, 0.639225270000000, 0.500086060000000 ] - [ 0.683910110000000, -2.758311820000000, 0.084955510000000 ] - [ 0.318287780000000, 0.187984060000000, -2.872428880000000 ]- # 7 (Na) - [ 1.035060750000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.073690950000000, -0.032346680000000 ] - [ 0.000000000000000, -0.025107920000000, 1.030300980000000 ]- # 8 (Na) - [ 1.035060750000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.073690950000000, 0.032346680000000 ] - [ -0.000000000000000, 0.025107920000000, 1.030300980000000 ]- # 9 (Ge) - [ 3.584722610000000, -0.355938960000000, -0.194088870000000 ] - [ 0.446614940000000, 3.102899460000001, 0.114251950000000 ] - [ 0.224542920000000, 0.005723580000000, 3.233273110000000 ]- # 10 (Ge) - [ 3.584722610000000, -0.355938960000000, 0.194088870000000 ] - [ 0.446614940000000, 3.102899460000001, -0.114251950000000 ] - [ -0.224542920000000, -0.005723580000000, 3.233273110000001 ]- # 11 (Ge) - [ 3.584722610000000, 0.355938960000000, -0.194088870000000 ] - [ -0.446614940000000, 3.102899460000001, -0.114251950000000 ] - [ 0.224542920000000, -0.005723580000000, 3.233273110000001 ]- # 12 (Ge) - [ 3.584722610000000, 0.355938960000000, 0.194088870000000 ] - [ -0.446614940000000, 3.102899460000001, 0.114251950000000 ] - [ -0.224542920000000, 0.005723580000000, 3.233273110000001 ]dielectric_constant: - [ 5.296059030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.914840310000000, 0.000000000000000 ] - 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