# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2aa3c5f0-dd3d-415e-b6cb-cb3b635013b2/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 H2SeO3 / P2_12_12_1 (19) / materials id 27996](https://mdr.nims.go.jp/datasets/4aaedf37-0ad1-47d5-bfbc-e9cc72c59693) ## 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: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.951807840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.966443780000000, 0.000000000000000 ] # b - 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symbol: O # 20 coordinates: [ 0.384523690000000, 0.372364960000000, 0.626653350000000 ] mass: 15.999400 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.140473720000000, 0.989176480000000, 0.460300520000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.640473720000000, 0.510823520000000, 0.539699480000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.859526280000000, 0.489176480000000, 0.039699480000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.359526280000000, 0.010823520000000, 0.960300520000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 9.903615680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.932887559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.916885349999999 ] # c points: - symbol: H # 1 coordinates: [ 0.044191585000000, 0.342371800000000, 0.287698190000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.544191585000000, 0.342371800000000, 0.287698190000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 48 coordinates: [ 0.692174935000000, 0.533419510000000, 0.327719380000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.204133485000000, 0.146129750000000, 0.904987000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.704133485000000, 0.146129750000000, 0.904987000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.204133485000000, 0.646129750000000, 0.904987000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.704133485000000, 0.646129750000000, 0.904987000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.454133485000000, 0.103870250000000, 0.095013000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.954133485000000, 0.103870250000000, 0.095013000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.454133485000000, 0.603870250000000, 0.095013000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.954133485000000, 0.603870250000000, 0.095013000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.295866515000000, 0.396129750000000, 0.595013000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.795866515000000, 0.396129750000000, 0.595013000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.295866515000000, 0.896129750000000, 0.595013000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.795866515000000, 0.896129750000000, 0.595013000000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.045866515000000, 0.353870250000000, 0.404987000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.545866515000000, 0.353870250000000, 0.404987000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.045866515000000, 0.853870250000000, 0.404987000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.545866515000000, 0.853870250000000, 0.404987000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.057738155000000, 0.313817520000000, 0.126653350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.557738155000000, 0.313817520000000, 0.126653350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.057738155000000, 0.813817520000000, 0.126653350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.557738155000000, 0.813817520000000, 0.126653350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.307738155000000, 0.436182480000000, 0.873346650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.807738155000000, 0.436182480000000, 0.873346650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.307738155000000, 0.936182480000000, 0.873346650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.807738155000000, 0.936182480000000, 0.873346650000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.307825065000000, 0.283419510000000, 0.172280620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.807825065000000, 0.283419510000000, 0.172280620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.307825065000000, 0.783419510000000, 0.172280620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.807825065000000, 0.783419510000000, 0.172280620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.192261845000000, 0.186182480000000, 0.626653350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.692261845000000, 0.186182480000000, 0.626653350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.192261845000000, 0.686182480000000, 0.626653350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.692261845000000, 0.686182480000000, 0.626653350000000 ] mass: 15.999400 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.070236860000000, 0.494588240000000, 0.460300520000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.570236860000000, 0.494588240000000, 0.460300520000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.070236860000000, 0.994588240000000, 0.460300520000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.570236860000000, 0.994588240000000, 0.460300520000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.320236860000000, 0.255411760000000, 0.539699480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.820236860000000, 0.255411760000000, 0.539699480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.320236860000000, 0.755411760000000, 0.539699480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.820236860000000, 0.755411760000000, 0.539699480000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.429763140000000, 0.244588240000000, 0.039699480000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.929763140000000, 0.244588240000000, 0.039699480000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.429763140000000, 0.744588240000000, 0.039699480000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.929763140000000, 0.744588240000000, 0.039699480000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.179763140000000, 0.005411760000000, 0.960300520000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.679763140000000, 0.005411760000000, 0.960300520000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.179763140000000, 0.505411760000000, 0.960300520000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.679763140000000, 0.505411760000000, 0.960300520000000 ] mass: 78.960000 reduced_to: 93born_effective_charge:- # 1 (H) - [ 0.284880090000000, 0.012605420000000, 0.327379750000000 ] - [ -0.060098360000000, 0.400778770000000, 1.174585600000000 ] - [ -0.021239280000000, 0.438883610000000, 1.921085560000000 ]- # 2 (H) - [ 0.284880090000000, -0.012605420000000, -0.327379750000000 ] - [ 0.060098360000000, 0.400778770000000, 1.174585600000000 ] - [ 0.021239280000000, 0.438883610000000, 1.921085560000000 ]- # 3 (H) - [ 0.284880090000000, -0.012605420000000, 0.327379750000000 ] - [ 0.060098360000000, 0.400778770000000, -1.174585600000000 ] - [ -0.021239280000000, -0.438883610000000, 1.921085560000000 ]- # 4 (H) - [ 0.284880090000000, 0.012605420000000, -0.327379750000000 ] - [ -0.060098360000000, 0.400778770000000, -1.174585600000000 ] - [ 0.021239280000000, -0.438883610000000, 1.921085560000000 ]- # 5 (H) - [ 2.135048500000000, -0.218433870000000, 0.338509090000000 ] - [ -0.129302400000000, 0.365184270000000, -0.045263370000000 ] - [ 0.005989800000000, -0.040247380000000, 0.259623390000000 ]- # 6 (H) - [ 2.135048500000000, 0.218433870000000, -0.338509090000000 ] - [ 0.129302400000000, 0.365184270000000, -0.045263370000000 ] - [ -0.005989800000000, -0.040247380000000, 0.259623390000000 ]- # 7 (H) - [ 2.135048500000000, 0.218433870000000, 0.338509090000000 ] - [ 0.129302400000000, 0.365184270000000, 0.045263370000000 ] - [ 0.005989800000000, 0.040247380000000, 0.259623390000000 ]- # 8 (H) - [ 2.135048500000000, -0.218433870000000, -0.338509090000000 ] - [ -0.129302400000000, 0.365184270000000, 0.045263370000000 ] - [ -0.005989800000000, 0.040247380000000, 0.259623390000000 ]- # 9 (O) - [ -2.282309970000000, 0.516133020000000, -0.863142590000000 ] - [ 0.700804140000000, -1.413273710000000, 0.899394660000000 ] - [ -0.147161080000000, 0.205760850000000, -1.535026190000000 ]- # 10 (O) - [ -2.477353720000000, -0.349673140000000, -0.533624480000000 ] - [ -0.253611700000000, -0.799228040000000, -0.164672050000000 ] - [ -0.234814490000000, -0.018568870000000, -0.866687600000000 ]- # 11 (O) - [ -2.477353720000000, 0.349673140000000, -0.533624480000000 ] - [ 0.253611700000000, -0.799228040000000, 0.164672050000000 ] - [ -0.234814490000000, 0.018568870000000, -0.866687600000000 ]- # 12 (O) - [ -2.477353720000000, -0.349673140000000, 0.533624480000000 ] - [ -0.253611700000000, -0.799228040000000, 0.164672050000000 ] - [ 0.234814490000000, 0.018568870000000, -0.866687600000000 ]- # 13 (O) - [ -1.027922900000000, -0.288452110000000, 0.244695080000000 ] - [ -0.249863010000000, -2.083552060000000, 1.151209340000000 ] - [ -0.050424490000000, 0.170228220000000, -1.544533010000000 ]- # 14 (O) - [ -1.027922900000000, 0.288452110000000, -0.244695080000000 ] - [ 0.249863010000000, -2.083552060000000, 1.151209340000000 ] - [ 0.050424490000000, 0.170228220000000, -1.544533010000000 ]- # 15 (O) - [ -1.027922900000000, 0.288452110000000, 0.244695080000000 ] - [ 0.249863010000000, -2.083552060000000, -1.151209340000000 ] - [ -0.050424490000000, -0.170228220000000, -1.544533010000000 ]- # 16 (O) - [ -1.027922900000000, -0.288452110000000, -0.244695080000000 ] - [ -0.249863010000000, -2.083552060000000, -1.151209340000000 ] - [ 0.050424490000000, -0.170228220000000, -1.544533010000000 ]- # 17 (O) - [ -2.282309970000000, -0.516133020000000, -0.863142590000000 ] - [ -0.700804140000000, -1.413273710000000, -0.899394660000000 ] - [ -0.147161080000000, -0.205760850000000, -1.535026190000000 ]- # 18 (O) - [ -2.282309970000000, 0.516133020000000, 0.863142590000000 ] - [ 0.700804140000000, -1.413273710000000, -0.899394660000000 ] - [ 0.147161080000000, -0.205760850000000, -1.535026190000000 ]- # 19 (O) - [ -2.477353720000000, 0.349673140000000, 0.533624480000000 ] - [ 0.253611700000000, -0.799228040000000, -0.164672050000000 ] - [ 0.234814490000000, -0.018568870000000, -0.866687600000000 ]- # 20 (O) - [ -2.282309970000000, -0.516133020000000, 0.863142590000000 ] - [ -0.700804140000000, -1.413273710000000, 0.899394660000000 ] - [ 0.147161080000000, 0.205760850000000, -1.535026190000000 ]- # 21 (Se) - [ 3.367657990000000, -0.081696990000000, 0.266521340000000 ] - [ -0.374696080000000, 3.530090770000000, -0.079802080000000 ] - [ 0.214869820000000, -0.108110020000000, 1.765537860000000 ]- # 22 (Se) - [ 3.367657990000000, 0.081696990000000, -0.266521340000000 ] - [ 0.374696080000000, 3.530090770000000, -0.079802080000000 ] - [ -0.214869820000000, -0.108110020000000, 1.765537860000000 ]- # 23 (Se) - [ 3.367657990000000, 0.081696990000000, 0.266521340000000 ] - [ 0.374696080000000, 3.530090770000000, 0.079802080000000 ] - [ 0.214869820000000, 0.108110020000000, 1.765537860000000 ]- # 24 (Se) - 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