# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/af2a50b4-357b-406d-8ef0-8ca43a332da3/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 Dy3Se3N / Pnma (62) / materials id 567391](https://mdr.nims.go.jp/datasets/734e1dcb-b980-4a55-9ae5-1d413e8bede1) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.371098600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.900384380000000, 0.000000000000000 ] # b - 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symbol: Dy # 10 coordinates: [ 0.042934720000000, 0.250000000000000, 0.349828860000000 ] mass: 162.500000 - symbol: Dy # 11 coordinates: [ 0.542934720000000, 0.250000000000000, 0.150171140000000 ] mass: 162.500000 - symbol: Dy # 12 coordinates: [ 0.937393730000000, 0.750000000000000, 0.132749330000000 ] mass: 162.500000 - symbol: Se # 13 coordinates: [ 0.401549080000000, 0.750000000000000, 0.603494870000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.369775680000000, 0.250000000000000, 0.004699530000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.130224320000000, 0.750000000000000, 0.504699530000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.869775680000000, 0.250000000000000, 0.495300470000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.276122770000000, 0.250000000000000, 0.313399780000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.630224320000000, 0.750000000000000, 0.995300470000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.901549080000000, 0.750000000000000, 0.896505130000000 ] mass: 78.960000 - 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symbol: Dy # 40 coordinates: [ 0.042934720000000, 0.812500000000000, 0.349828860000000 ] mass: 162.500000 reduced_to: 37 - symbol: Dy # 41 coordinates: [ 0.542934720000000, 0.062500000000000, 0.150171140000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 42 coordinates: [ 0.542934720000000, 0.312500000000000, 0.150171140000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 43 coordinates: [ 0.542934720000000, 0.562500000000000, 0.150171140000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 44 coordinates: [ 0.542934720000000, 0.812500000000000, 0.150171140000000 ] mass: 162.500000 reduced_to: 41 - symbol: Dy # 45 coordinates: [ 0.937393730000000, 0.187500000000000, 0.132749330000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 46 coordinates: [ 0.937393730000000, 0.437500000000000, 0.132749330000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 47 coordinates: [ 0.937393730000000, 0.687500000000000, 0.132749330000000 ] mass: 162.500000 reduced_to: 45 - symbol: Dy # 48 coordinates: [ 0.937393730000000, 0.937500000000000, 0.132749330000000 ] mass: 162.500000 reduced_to: 45 - 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symbol: Se # 85 coordinates: [ 0.223877230000000, 0.187500000000000, 0.813399780000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.223877230000000, 0.437500000000000, 0.813399780000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.223877230000000, 0.687500000000000, 0.813399780000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.223877230000000, 0.937500000000000, 0.813399780000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.598450920000000, 0.062500000000000, 0.396505130000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.598450920000000, 0.312500000000000, 0.396505130000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.598450920000000, 0.562500000000000, 0.396505130000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.598450920000000, 0.812500000000000, 0.396505130000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.776122770000000, 0.062500000000000, 0.186600220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.776122770000000, 0.312500000000000, 0.186600220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.776122770000000, 0.562500000000000, 0.186600220000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.776122770000000, 0.812500000000000, 0.186600220000000 ] mass: 78.960000 reduced_to: 93 - symbol: N # 97 coordinates: [ 0.463888940000000, 0.187500000000000, 0.202773520000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 98 coordinates: [ 0.463888940000000, 0.437500000000000, 0.202773520000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 99 coordinates: [ 0.463888940000000, 0.687500000000000, 0.202773520000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 100 coordinates: [ 0.463888940000000, 0.937500000000000, 0.202773520000000 ] mass: 14.006700 reduced_to: 97 - symbol: N # 101 coordinates: [ 0.963888940000000, 0.187500000000000, 0.297226480000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 102 coordinates: [ 0.963888940000000, 0.437500000000000, 0.297226480000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 103 coordinates: [ 0.963888940000000, 0.687500000000000, 0.297226480000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 104 coordinates: [ 0.963888940000000, 0.937500000000000, 0.297226480000000 ] mass: 14.006700 reduced_to: 101 - symbol: N # 105 coordinates: [ 0.036111060000000, 0.062500000000000, 0.702773520000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 106 coordinates: [ 0.036111060000000, 0.312500000000000, 0.702773520000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 107 coordinates: [ 0.036111060000000, 0.562500000000000, 0.702773520000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 108 coordinates: [ 0.036111060000000, 0.812500000000000, 0.702773520000000 ] mass: 14.006700 reduced_to: 105 - symbol: N # 109 coordinates: [ 0.536111060000000, 0.062500000000000, 0.797226480000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 110 coordinates: [ 0.536111060000000, 0.312500000000000, 0.797226480000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 111 coordinates: [ 0.536111060000000, 0.562500000000000, 0.797226480000000 ] mass: 14.006700 reduced_to: 109 - symbol: N # 112 coordinates: [ 0.536111060000000, 0.812500000000000, 0.797226480000000 ] mass: 14.006700 reduced_to: 109born_effective_charge:- # 1 (Dy) - [ 4.134752490000000, 0.000000000000000, -0.276273700000000 ] - [ 0.000000000000000, 4.525215180000000, 0.000000000000000 ] - [ -0.182974560000000, 0.000000000000000, 3.371244530000000 ]- # 2 (Dy) - [ 3.755818090000000, 0.000000000000000, -0.186967330000000 ] - [ 0.000000000000000, 4.291410360000000, 0.000000000000000 ] - [ 0.146726870000000, 0.000000000000000, 3.642363210000000 ]- # 3 (Dy) - [ 3.541697430000000, 0.000000000000000, 0.659524470000000 ] - [ 0.000000000000000, 4.466641800000000, 0.000000000000000 ] - [ 0.445617440000000, 0.000000000000000, 4.161356780000000 ]- # 4 (Dy) - [ 4.134752490000000, 0.000000000000000, 0.276273700000000 ] - [ 0.000000000000000, 4.525215180000000, 0.000000000000000 ] - [ 0.182974560000000, 0.000000000000000, 3.371244530000000 ]- # 5 (Dy) - [ 3.755818090000000, 0.000000000000000, 0.186967330000000 ] - 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