# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0f326736-6b9b-474c-8f0a-8040747134cc/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 SeO2 / P4_2/mbc (135) / materials id 726](https://mdr.nims.go.jp/datasets/5f73c531-fcc3-4932-8d76-cce54063889d) ## 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: "P4_2/mbc" number: 135 Hall_symbol: "-P 4c 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.315614979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.315614979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.076813170000000 ] # c points: - symbol: O # 1 coordinates: [ 0.326435880000000, 0.562224240000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.673564120000000, 0.437775760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.562224240000000, 0.673564120000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.437775760000000, 0.326435880000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.062224240000000, 0.826435880000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.173564120000000, 0.062224240000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.826435880000000, 0.937775760000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.937775760000000, 0.173564120000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.136377920000000, 0.363622080000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.636377920000000, 0.136377920000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.363622080000000, 0.863622080000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.863622080000000, 0.636377920000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.863622080000000, 0.636377920000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.363622080000000, 0.863622080000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.636377920000000, 0.136377920000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.136377920000000, 0.363622080000000, 0.750000000000000 ] mass: 15.999400 - symbol: Se # 17 coordinates: [ 0.293005480000000, 0.365997650000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.706994520000000, 0.634002350000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.365997650000000, 0.706994520000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.634002350000000, 0.293005480000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.865997650000000, 0.793005480000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.206994520000000, 0.865997650000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.793005480000000, 0.134002350000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.134002350000000, 0.206994520000000, 0.000000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.120255687932295, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.120255687932295, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.196973961127665 ] # c*unit_cell: lattice: - [ 8.315614979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.315614979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.076813170000000 ] # c points: - symbol: O # 1 coordinates: [ 0.326435880000000, 0.562224240000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 11 coordinates: [ 0.363622080000000, 0.863622080000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.863622080000000, 0.636377920000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.863622080000000, 0.636377920000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.363622080000000, 0.863622080000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.636377920000000, 0.136377920000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.136377920000000, 0.363622080000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.293005480000000, 0.365997650000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.706994520000000, 0.634002350000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.365997650000000, 0.706994520000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.634002350000000, 0.293005480000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.865997650000000, 0.793005480000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.206994520000000, 0.865997650000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.793005480000000, 0.134002350000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.134002350000000, 0.206994520000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 8.315614979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.315614979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.153626340000001 ] # c points: - symbol: O # 1 coordinates: [ 0.326435880000000, 0.562224240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.326435880000000, 0.562224240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.673564120000000, 0.437775760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.673564120000000, 0.437775760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.562224240000000, 0.673564120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.562224240000000, 0.673564120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.437775760000000, 0.326435880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.437775760000000, 0.326435880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.062224240000000, 0.826435880000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.062224240000000, 0.826435880000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.173564120000000, 0.062224240000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.173564120000000, 0.062224240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.826435880000000, 0.937775760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.826435880000000, 0.937775760000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.937775760000000, 0.173564120000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.937775760000000, 0.173564120000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.136377920000000, 0.363622080000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.136377920000000, 0.363622080000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.636377920000000, 0.136377920000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.636377920000000, 0.136377920000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.363622080000000, 0.863622080000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.363622080000000, 0.863622080000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.863622080000000, 0.636377920000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.863622080000000, 0.636377920000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.863622080000000, 0.636377920000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.863622080000000, 0.636377920000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.363622080000000, 0.863622080000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.363622080000000, 0.863622080000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.636377920000000, 0.136377920000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.636377920000000, 0.136377920000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.136377920000000, 0.363622080000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.136377920000000, 0.363622080000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.293005480000000, 0.365997650000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.293005480000000, 0.365997650000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.706994520000000, 0.634002350000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.706994520000000, 0.634002350000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.365997650000000, 0.706994520000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.365997650000000, 0.706994520000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.634002350000000, 0.293005480000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.634002350000000, 0.293005480000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.865997650000000, 0.793005480000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.865997650000000, 0.793005480000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.206994520000000, 0.865997650000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.206994520000000, 0.865997650000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.793005480000000, 0.134002350000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.793005480000000, 0.134002350000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.134002350000000, 0.206994520000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.134002350000000, 0.206994520000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (O) - [ -0.957178460000000, -0.596902480000000, 0.000000000000000 ] - [ -0.182514180000000, -3.117995910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 2 (O) - [ -0.957178460000000, -0.596902480000000, 0.000000000000000 ] - [ -0.182514180000000, -3.117995910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 3 (O) - [ -3.117995910000000, 0.182514180000000, 0.000000000000000 ] - [ 0.596902480000000, -0.957178460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 4 (O) - [ -3.117995910000000, 0.182514180000000, 0.000000000000000 ] - [ 0.596902480000000, -0.957178460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 5 (O) - [ -3.117995910000000, -0.182514180000000, 0.000000000000000 ] - [ -0.596902480000000, -0.957178460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 6 (O) - [ -0.957178460000000, 0.596902480000000, 0.000000000000000 ] - [ 0.182514180000000, -3.117995910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 7 (O) - [ -0.957178460000000, 0.596902480000000, 0.000000000000000 ] - [ 0.182514180000000, -3.117995910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 8 (O) - [ -3.117995910000000, -0.182514180000000, 0.000000000000000 ] - [ -0.596902480000000, -0.957178460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.471237750000000 ]- # 9 (O) - [ -1.286709450000000, -0.540344590000000, -0.974461340000000 ] - [ -0.540344590000000, -1.286709450000000, -0.974461340000000 ] - [ -1.237038710000000, -1.237038710000000, -3.042653210000000 ]- # 10 (O) - [ -1.286709450000000, 0.540344590000000, 0.974461340000000 ] - [ 0.540344590000000, -1.286709450000000, -0.974461340000000 ] - [ 1.237038710000000, -1.237038710000000, -3.042653210000000 ]- # 11 (O) - [ -1.286709450000000, 0.540344590000000, -0.974461340000000 ] - [ 0.540344590000000, -1.286709450000000, 0.974461340000000 ] - [ -1.237038710000000, 1.237038710000000, -3.042653210000000 ]- # 12 (O) - [ -1.286709450000000, -0.540344590000000, 0.974461340000000 ] - [ -0.540344590000000, -1.286709450000000, 0.974461340000000 ] - [ 1.237038710000000, 1.237038710000000, -3.042653210000000 ]- # 13 (O) - [ -1.286709450000000, -0.540344590000000, -0.974461340000000 ] - [ -0.540344590000000, -1.286709450000000, -0.974461340000000 ] - [ -1.237038710000000, -1.237038710000000, -3.042653210000000 ]- # 14 (O) - [ -1.286709450000000, 0.540344590000000, 0.974461340000000 ] - [ 0.540344590000000, -1.286709450000000, -0.974461340000000 ] - [ 1.237038710000000, -1.237038710000000, -3.042653210000000 ]- # 15 (O) - [ -1.286709450000000, 0.540344590000000, -0.974461340000000 ] - [ 0.540344590000000, -1.286709450000000, 0.974461340000000 ] - [ -1.237038710000000, 1.237038710000000, -3.042653210000000 ]- # 16 (O) - [ -1.286709450000000, -0.540344590000000, 0.974461340000000 ] - [ -0.540344590000000, -1.286709450000000, 0.974461340000000 ] - [ 1.237038710000000, 1.237038710000000, -3.042653210000000 ]- # 17 (Se) - [ 3.220790190000000, 0.399298930000000, 0.000000000000000 ] - [ 1.736824380000000, 3.427803090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.513890960000000 ]- # 18 (Se) - [ 3.220790190000000, 0.399298930000000, 0.000000000000000 ] - [ 1.736824380000000, 3.427803090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.513890960000000 ]- # 19 (Se) - [ 3.427803090000000, -1.736824380000000, 0.000000000000000 ] - [ -0.399298930000000, 3.220790190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.513890960000000 ]- # 20 (Se) - [ 3.427803090000000, -1.736824380000000, 0.000000000000000 ] - [ -0.399298930000000, 3.220790190000000, 0.000000000000000 ] - 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