# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3d545ab-7cef-4872-b02d-868756232e0a/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 Sr(LaSe2)2 / I-42d (122) / materials id 33569](https://mdr.nims.go.jp/datasets/97f9a40b-a31e-402f-a55c-c4e3b88bcd55) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -4.513109745000000, 4.513109745000000, 4.500522735000000 ] # a - [ 4.513109745000000, -4.513109745000000, 4.500522735000000 ] # b - [ 4.513109745000000, 4.513109745000000, -4.500522735000000 ] # c points: - symbol: La # 1 coordinates: [ 0.246230620000000, 0.625000000000000, 0.121230620000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.503769380000000, 0.125000000000000, 0.878769380000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.875000000000000, 0.753769380000000, 0.378769380000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.375000000000000, 0.496230620000000, 0.621230620000000 ] mass: 138.905470 - symbol: Se # 5 coordinates: [ 0.131727860000000, 0.226859190000000, 0.750946190000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.618272140000000, 0.869218330000000, 0.595131330000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.475913000000000, 0.380781670000000, 0.249053810000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.130781670000000, 0.725913000000000, 0.749053810000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.619218330000000, 0.868272140000000, 0.095131330000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.773140810000000, 0.524087000000000, 0.904868670000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.976859190000000, 0.381727860000000, 0.250946190000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.274087000000000, 0.023140810000000, 0.404868670000000 ] mass: 78.960000 - symbol: Sr # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.110788353984510, 0.111098205573224 ] # a* - [ 0.110788353984510, 0.000000000000000, 0.111098205573224 ] # b* - [ 0.110788353984510, 0.110788353984510, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.026219490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.026219490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.001045469999999 ] # c points: - symbol: La # 1 coordinates: [ 0.250000000000000, 0.871230620000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.250000000000000, 0.628769380000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.128769380000000, 0.250000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.371230620000000, 0.250000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.750000000000000, 0.371230620000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.750000000000000, 0.128769380000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 7 coordinates: [ 0.628769380000000, 0.750000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 8 coordinates: [ 0.871230620000000, 0.750000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.423038760000000, 0.327907430000000, 0.803820430000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.423038760000000, 0.172092570000000, 0.446179570000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.576961240000000, 0.672092570000000, 0.803820430000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.172092570000000, 0.576961240000000, 0.553820430000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.672092570000000, 0.423038760000000, 0.196179570000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.827907430000000, 0.076961240000000, 0.696179570000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.827907430000000, 0.423038760000000, 0.553820430000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.076961240000000, 0.327907430000000, 0.946179570000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.923038760000000, 0.827907430000000, 0.303820430000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.923038760000000, 0.672092570000000, 0.946179570000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.076961240000000, 0.172092570000000, 0.303820430000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.672092570000000, 0.076961240000000, 0.053820430000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.172092570000000, 0.923038760000000, 0.696179570000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.327907430000000, 0.576961240000000, 0.196179570000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.327907430000000, 0.923038760000000, 0.053820430000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.576961240000000, 0.827907430000000, 0.446179570000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 9.026219490000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.026219490000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.002090939999999 ] # c points: - symbol: La # 1 coordinates: [ 0.250000000000000, 0.871230620000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.250000000000000, 0.871230620000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.250000000000000, 0.628769380000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.250000000000000, 0.628769380000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.128769380000000, 0.250000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.128769380000000, 0.250000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.371230620000000, 0.250000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.371230620000000, 0.250000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.750000000000000, 0.371230620000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.750000000000000, 0.371230620000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.750000000000000, 0.128769380000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.128769380000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 13 coordinates: [ 0.628769380000000, 0.750000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 14 coordinates: [ 0.628769380000000, 0.750000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 15 coordinates: [ 0.871230620000000, 0.750000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 16 coordinates: [ 0.871230620000000, 0.750000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: Se # 17 coordinates: [ 0.423038760000000, 0.327907430000000, 0.401910215000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.423038760000000, 0.327907430000000, 0.901910215000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.423038760000000, 0.172092570000000, 0.223089785000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.423038760000000, 0.172092570000000, 0.723089785000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.576961240000000, 0.672092570000000, 0.401910215000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.576961240000000, 0.672092570000000, 0.901910215000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.172092570000000, 0.576961240000000, 0.276910215000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.172092570000000, 0.576961240000000, 0.776910215000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.672092570000000, 0.423038760000000, 0.098089785000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.672092570000000, 0.423038760000000, 0.598089785000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.827907430000000, 0.076961240000000, 0.348089785000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.827907430000000, 0.076961240000000, 0.848089785000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.827907430000000, 0.423038760000000, 0.276910215000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.827907430000000, 0.423038760000000, 0.776910215000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.076961240000000, 0.327907430000000, 0.473089785000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.076961240000000, 0.327907430000000, 0.973089785000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.923038760000000, 0.827907430000000, 0.151910215000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 34 coordinates: [ 0.923038760000000, 0.827907430000000, 0.651910215000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 35 coordinates: [ 0.923038760000000, 0.672092570000000, 0.473089785000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 36 coordinates: [ 0.923038760000000, 0.672092570000000, 0.973089785000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 37 coordinates: [ 0.076961240000000, 0.172092570000000, 0.151910215000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 38 coordinates: [ 0.076961240000000, 0.172092570000000, 0.651910215000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 39 coordinates: [ 0.672092570000000, 0.076961240000000, 0.026910215000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 40 coordinates: [ 0.672092570000000, 0.076961240000000, 0.526910215000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 41 coordinates: [ 0.172092570000000, 0.923038760000000, 0.348089785000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 42 coordinates: [ 0.172092570000000, 0.923038760000000, 0.848089785000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 43 coordinates: [ 0.327907430000000, 0.576961240000000, 0.098089785000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 44 coordinates: [ 0.327907430000000, 0.576961240000000, 0.598089785000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 45 coordinates: [ 0.327907430000000, 0.923038760000000, 0.026910215000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 46 coordinates: [ 0.327907430000000, 0.923038760000000, 0.526910215000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 47 coordinates: [ 0.576961240000000, 0.827907430000000, 0.223089785000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 48 coordinates: [ 0.576961240000000, 0.827907430000000, 0.723089785000000 ] mass: 78.960000 reduced_to: 31 - symbol: Sr # 49 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 51born_effective_charge:- # 1 (La) - [ 4.303443100000000, -0.000000000000000, -0.485113160000000 ] - [ -0.000000000000000, 4.017575820000000, 0.000000000000000 ] - [ -0.249892030000000, -0.000000000000000, 3.794221840000001 ]- # 2 (La) - [ 4.303443100000000, 0.000000000000000, 0.485113160000000 ] - [ -0.000000000000000, 4.017575820000000, -0.000000000000000 ] - [ 0.249892030000000, 0.000000000000000, 3.794221840000001 ]- # 3 (La) - [ 4.017575820000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.303443100000000, 0.485113160000000 ] - [ -0.000000000000000, 0.249892030000000, 3.794221840000001 ]- # 4 (La) - [ 4.017575820000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.303443100000000, -0.485113160000000 ] - [ 0.000000000000000, -0.249892030000000, 3.794221840000001 ]- # 5 (Se) - [ -3.078132880000000, 0.076993170000000, -0.168603590000000 ] - [ 0.101269980000000, -2.314890800000000, 0.160048610000000 ] - [ -0.321909110000000, 0.045981130000000, -2.598321680000000 ]- # 6 (Se) - [ -3.078132880000001, -0.076993170000000, 0.168603590000000 ] - [ -0.101269980000000, -2.314890800000000, 0.160048610000000 ] - [ 0.321909110000000, 0.045981130000000, -2.598321680000000 ]- # 7 (Se) - [ -3.078132880000000, 0.076993170000000, 0.168603590000000 ] - [ 0.101269980000000, -2.314890800000000, -0.160048610000000 ] - [ 0.321909110000000, -0.045981130000000, -2.598321680000000 ]- # 8 (Se) - [ -2.314890800000000, 0.101269980000000, -0.160048610000000 ] - [ 0.076993170000000, -3.078132880000000, 0.168603590000000 ] - [ -0.045981130000000, 0.321909110000000, -2.598321680000000 ]- # 9 (Se) - [ -2.314890800000000, -0.101269980000000, 0.160048610000000 ] - [ -0.076993170000000, -3.078132880000000, 0.168603590000000 ] - [ 0.045981130000000, 0.321909110000000, -2.598321680000000 ]- # 10 (Se) - [ -2.314890800000000, -0.101269980000000, -0.160048610000000 ] - [ -0.076993170000000, -3.078132880000000, -0.168603590000000 ] - [ -0.045981130000000, -0.321909110000000, -2.598321680000000 ]- # 11 (Se) - [ -2.314890800000000, 0.101269980000000, 0.160048610000000 ] - [ 0.076993170000000, -3.078132880000001, -0.168603590000000 ] - [ 0.045981130000000, -0.321909110000000, -2.598321680000000 ]- # 12 (Se) - [ -3.078132880000000, -0.076993170000000, -0.168603590000000 ] - [ -0.101269980000000, -2.314890800000000, -0.160048610000000 ] - 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