# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/46a98547-417e-4012-858b-93f0c646f964/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 La2Se2O / P2_1/c (14) / materials id 753822](https://mdr.nims.go.jp/datasets/ec0c1e6e-de58-4925-8ef3-ad7672cc1717) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.880879589999999, 0.000000000000000, 0.019980990000000 ] # a - [ 0.000000000000000, 7.395116610000000, 0.000000000000000 ] # b - [ -1.243030720000000, 0.000000000000000, 7.256684720000000 ] # c points: - symbol: La # 1 coordinates: [ 0.857509680000000, 0.553317550000000, 0.244794350000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.857509680000000, 0.946682450000000, 0.744794350000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.576403650000000, 0.142976010000000, 0.321786480000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.576403650000000, 0.357023990000000, 0.821786480000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.423596350000000, 0.642976010000000, 0.178213520000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.423596350000000, 0.857023990000000, 0.678213520000000 ] mass: 138.905470 - symbol: La # 7 coordinates: [ 0.142490320000000, 0.053317550000000, 0.255205650000000 ] mass: 138.905470 - symbol: La # 8 coordinates: [ 0.142490320000000, 0.446682450000000, 0.755205650000000 ] mass: 138.905470 - symbol: Se # 9 coordinates: [ 0.921236320000000, 0.224361050000000, 0.472851200000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.921236320000000, 0.275638950000000, 0.972851200000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.676793540000000, 0.864756960000000, 0.059321520000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.676793540000000, 0.635243040000000, 0.559321520000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.323206460000000, 0.364756960000000, 0.440678480000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.323206460000000, 0.135243040000000, 0.940678480000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.078763680000000, 0.724361050000000, 0.027148800000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.078763680000000, 0.775638950000000, 0.527148800000000 ] mass: 78.960000 - symbol: O # 17 coordinates: [ 0.614320690000000, 0.415200510000000, 0.148896170000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.614320690000000, 0.084799490000000, 0.648896170000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.385679310000000, 0.915200510000000, 0.351103830000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.385679310000000, 0.584799490000000, 0.851103830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.112558079931838, 0.000000000000000, 0.019280588386854 ] # a* - [ 0.000000000000000, 0.135224372073830, 0.000000000000000 ] # b* - [ -0.000309924153565, 0.000000000000000, 0.137750886710185 ] # c*unit_cell: lattice: - [ 8.880879589999999, 0.000000000000000, 0.019980990000000 ] # a - [ 0.000000000000000, 7.395116610000000, 0.000000000000000 ] # b - [ -1.243030720000000, 0.000000000000000, 7.256684720000000 ] # c points: - symbol: La # 1 coordinates: [ 0.857509680000000, 0.553317550000000, 0.244794350000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.857509680000000, 0.946682450000000, 0.744794350000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.576403650000000, 0.142976010000000, 0.321786480000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.576403650000000, 0.357023990000000, 0.821786480000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.423596350000000, 0.642976010000000, 0.178213520000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.423596350000000, 0.857023990000000, 0.678213520000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.142490320000000, 0.053317550000000, 0.255205650000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.142490320000000, 0.446682450000000, 0.755205650000000 ] mass: 138.905470 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.921236320000000, 0.224361050000000, 0.472851200000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.921236320000000, 0.275638950000000, 0.972851200000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.676793540000000, 0.864756960000000, 0.059321520000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.676793540000000, 0.635243040000000, 0.559321520000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.323206460000000, 0.364756960000000, 0.440678480000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.323206460000000, 0.135243040000000, 0.940678480000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.078763680000000, 0.724361050000000, 0.027148800000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.078763680000000, 0.775638950000000, 0.527148800000000 ] mass: 78.960000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.614320690000000, 0.415200510000000, 0.148896170000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.614320690000000, 0.084799490000000, 0.648896170000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.385679310000000, 0.915200510000000, 0.351103830000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.385679310000000, 0.584799490000000, 0.851103830000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 8.880879589999999, 0.000000000000000, 0.019980990000000 ] # a - [ 0.000000000000000, 14.790233219999999, 0.000000000000000 ] # b - [ -2.486061440000000, 0.000000000000000, 14.513369440000000 ] # c points: - symbol: La # 1 coordinates: [ 0.857509680000000, 0.276658775000000, 0.122397175000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.857509680000000, 0.776658775000000, 0.122397175000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.857509680000000, 0.276658775000000, 0.622397175000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.857509680000000, 0.776658775000000, 0.622397175000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.857509680000000, 0.473341225000000, 0.372397175000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.857509680000000, 0.973341225000000, 0.372397175000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.857509680000000, 0.473341225000000, 0.872397175000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 8 coordinates: [ 0.857509680000000, 0.973341225000000, 0.872397175000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 9 coordinates: [ 0.576403650000000, 0.071488005000000, 0.160893240000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.576403650000000, 0.571488005000000, 0.160893240000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.576403650000000, 0.071488005000000, 0.660893240000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 12 coordinates: [ 0.576403650000000, 0.571488005000000, 0.660893240000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 13 coordinates: [ 0.576403650000000, 0.178511995000000, 0.410893240000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.576403650000000, 0.678511995000000, 0.410893240000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.576403650000000, 0.178511995000000, 0.910893240000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 16 coordinates: [ 0.576403650000000, 0.678511995000000, 0.910893240000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 17 coordinates: [ 0.423596350000000, 0.321488005000000, 0.089106760000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 18 coordinates: [ 0.423596350000000, 0.821488005000000, 0.089106760000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 19 coordinates: [ 0.423596350000000, 0.321488005000000, 0.589106760000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 20 coordinates: [ 0.423596350000000, 0.821488005000000, 0.589106760000000 ] mass: 138.905470 reduced_to: 17 - symbol: La # 21 coordinates: [ 0.423596350000000, 0.428511995000000, 0.339106760000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 22 coordinates: [ 0.423596350000000, 0.928511995000000, 0.339106760000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 23 coordinates: [ 0.423596350000000, 0.428511995000000, 0.839106760000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 24 coordinates: [ 0.423596350000000, 0.928511995000000, 0.839106760000000 ] mass: 138.905470 reduced_to: 21 - symbol: La # 25 coordinates: [ 0.142490320000000, 0.026658775000000, 0.127602825000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 26 coordinates: [ 0.142490320000000, 0.526658775000000, 0.127602825000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 27 coordinates: [ 0.142490320000000, 0.026658775000000, 0.627602825000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 28 coordinates: [ 0.142490320000000, 0.526658775000000, 0.627602825000000 ] mass: 138.905470 reduced_to: 25 - symbol: La # 29 coordinates: [ 0.142490320000000, 0.223341225000000, 0.377602825000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 30 coordinates: [ 0.142490320000000, 0.723341225000000, 0.377602825000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 31 coordinates: [ 0.142490320000000, 0.223341225000000, 0.877602825000000 ] mass: 138.905470 reduced_to: 29 - symbol: La # 32 coordinates: [ 0.142490320000000, 0.723341225000000, 0.877602825000000 ] mass: 138.905470 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.921236320000000, 0.112180525000000, 0.236425600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.921236320000000, 0.612180525000000, 0.236425600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.921236320000000, 0.112180525000000, 0.736425600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.921236320000000, 0.612180525000000, 0.736425600000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.921236320000000, 0.137819475000000, 0.486425600000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.921236320000000, 0.637819475000000, 0.486425600000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.921236320000000, 0.137819475000000, 0.986425600000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.921236320000000, 0.637819475000000, 0.986425600000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.676793540000000, 0.432378480000000, 0.029660760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.676793540000000, 0.932378480000000, 0.029660760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.676793540000000, 0.432378480000000, 0.529660760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.676793540000000, 0.932378480000000, 0.529660760000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.676793540000000, 0.317621520000000, 0.279660760000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.676793540000000, 0.817621520000000, 0.279660760000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.676793540000000, 0.317621520000000, 0.779660760000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.676793540000000, 0.817621520000000, 0.779660760000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.323206460000000, 0.182378480000000, 0.220339240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.323206460000000, 0.682378480000000, 0.220339240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.323206460000000, 0.182378480000000, 0.720339240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.323206460000000, 0.682378480000000, 0.720339240000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.323206460000000, 0.067621520000000, 0.470339240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.323206460000000, 0.567621520000000, 0.470339240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.323206460000000, 0.067621520000000, 0.970339240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.323206460000000, 0.567621520000000, 0.970339240000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.078763680000000, 0.362180525000000, 0.013574400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.078763680000000, 0.862180525000000, 0.013574400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.078763680000000, 0.362180525000000, 0.513574400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.078763680000000, 0.862180525000000, 0.513574400000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.078763680000000, 0.387819475000000, 0.263574400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.078763680000000, 0.887819475000000, 0.263574400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.078763680000000, 0.387819475000000, 0.763574400000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.078763680000000, 0.887819475000000, 0.763574400000000 ] mass: 78.960000 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.614320690000000, 0.207600255000000, 0.074448085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.614320690000000, 0.707600255000000, 0.074448085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.614320690000000, 0.207600255000000, 0.574448085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.614320690000000, 0.707600255000000, 0.574448085000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.614320690000000, 0.042399745000000, 0.324448085000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.614320690000000, 0.542399745000000, 0.324448085000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.614320690000000, 0.042399745000000, 0.824448085000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.614320690000000, 0.542399745000000, 0.824448085000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.385679310000000, 0.457600255000000, 0.175551915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.385679310000000, 0.957600255000000, 0.175551915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.385679310000000, 0.457600255000000, 0.675551915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.385679310000000, 0.957600255000000, 0.675551915000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.385679310000000, 0.292399745000000, 0.425551915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.385679310000000, 0.792399745000000, 0.425551915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.385679310000000, 0.292399745000000, 0.925551915000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.385679310000000, 0.792399745000000, 0.925551915000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (La) - [ 4.098468840000000, -0.056825000000000, -0.160733980000000 ] - [ 0.100790420000000, 4.265141720000000, -0.033558380000000 ] - [ -0.095343640000000, -0.089619790000000, 3.901019940000000 ]- # 2 (La) - [ 4.098468840000000, 0.056825000000000, -0.160733980000000 ] - [ -0.100790420000000, 4.265141720000000, 0.033558380000000 ] - [ -0.095343640000000, 0.089619790000000, 3.901019940000000 ]- # 3 (La) - [ 4.179788430000000, 0.324348580000000, -0.210569180000000 ] - [ 0.208313420000000, 4.265357730000000, -0.113282810000000 ] - [ -0.142516320000000, -0.064460850000000, 4.396324040000000 ]- # 4 (La) - [ 4.179788430000000, -0.324348580000000, -0.210569180000000 ] - [ -0.208313420000000, 4.265357730000000, 0.113282810000000 ] - [ -0.142516320000000, 0.064460850000000, 4.396324040000000 ]- # 5 (La) - [ 4.179788430000000, -0.324348580000000, -0.210569180000000 ] - [ -0.208313420000000, 4.265357730000000, 0.113282810000000 ] - [ -0.142516320000000, 0.064460850000000, 4.396324040000000 ]- # 6 (La) - [ 4.179788430000000, 0.324348580000000, -0.210569180000000 ] - [ 0.208313420000000, 4.265357730000000, -0.113282810000000 ] - [ -0.142516320000000, -0.064460850000000, 4.396324040000000 ]- # 7 (La) - [ 4.098468840000000, 0.056825000000000, -0.160733980000000 ] - [ -0.100790420000000, 4.265141720000000, 0.033558380000000 ] - [ -0.095343640000000, 0.089619790000000, 3.901019940000000 ]- # 8 (La) - [ 4.098468840000000, -0.056825000000000, -0.160733980000000 ] - [ 0.100790420000000, 4.265141720000000, -0.033558380000000 ] - [ -0.095343640000000, -0.089619790000000, 3.901019940000000 ]- # 9 (Se) - [ -2.428293120000000, -0.251801890000000, -0.065961700000000 ] - [ -0.130155130000000, -2.800711520000000, 0.285943400000000 ] - [ -0.037740310000000, 0.441266740000000, -2.614252930000000 ]- # 10 (Se) - [ -2.428293120000000, 0.251801890000000, -0.065961700000000 ] - [ 0.130155130000000, -2.800711520000000, -0.285943400000000 ] - [ -0.037740310000000, -0.441266740000000, -2.614252930000000 ]- # 11 (Se) - [ -2.627208340000000, 0.146653150000000, 0.449561850000000 ] - [ 0.204780660000000, -2.530306310000000, 0.244748540000000 ] - [ 0.348669490000000, 0.221910890000000, -2.666775630000000 ]- # 12 (Se) - [ -2.627208340000000, -0.146653150000000, 0.449561850000000 ] - [ -0.204780660000000, -2.530306310000000, -0.244748540000000 ] - [ 0.348669490000000, -0.221910890000000, -2.666775630000000 ]- # 13 (Se) - [ -2.627208340000000, -0.146653150000000, 0.449561850000000 ] - [ -0.204780660000000, -2.530306310000000, -0.244748540000000 ] - [ 0.348669490000000, -0.221910890000000, -2.666775630000000 ]- # 14 (Se) - [ -2.627208340000000, 0.146653150000000, 0.449561850000000 ] - [ 0.204780660000000, -2.530306310000000, 0.244748540000000 ] - [ 0.348669490000000, 0.221910890000000, -2.666775630000000 ]- # 15 (Se) - [ -2.428293120000000, 0.251801890000000, -0.065961700000000 ] - [ 0.130155130000000, -2.800711520000000, -0.285943400000000 ] - [ -0.037740310000000, -0.441266740000000, -2.614252930000000 ]- # 16 (Se) - 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