# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/222b15e1-f261-45ce-a097-8c8f6749f302/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 Ba2SnS4 / Pna2_1 (33) / materials id 540689](https://mdr.nims.go.jp/datasets/90380286-6122-42dd-8547-529c677e87c3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 17.667324499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.380346140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.601457690000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.975548420000000, 0.774092880000000, 0.610502480000000 ] mass: 118.710000 - symbol: Sn # 2 coordinates: [ 0.024451580000000, 0.225907120000000, 0.110502480000000 ] mass: 118.710000 - symbol: Sn # 3 coordinates: [ 0.475548420000000, 0.725907120000000, 0.610502480000000 ] mass: 118.710000 - symbol: Sn # 4 coordinates: [ 0.524451580000000, 0.274092880000000, 0.110502480000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.730328910000000, 0.711012220000000, 0.270004580000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.269671090000000, 0.288987780000000, 0.770004580000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.230328910000000, 0.788987780000000, 0.270004580000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.769671090000000, 0.211012220000000, 0.770004580000000 ] mass: 118.710000 - symbol: Ba # 9 coordinates: [ 0.626180510000000, 0.717424430000000, 0.998942310000000 ] mass: 137.327000 - 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symbol: Ba # 20 coordinates: [ 0.810757600000000, 0.195878050000000, 0.115334240000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.942949970000000, 0.726803980000000, 0.261988870000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.057050030000000, 0.273196020000000, 0.761988870000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.442949970000000, 0.773196020000000, 0.261988870000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.557050030000000, 0.226803980000000, 0.761988870000000 ] mass: 137.327000 - symbol: S # 25 coordinates: [ 0.750612460000000, 0.996742490000000, 0.908549380000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.249387540000000, 0.003257510000000, 0.408549380000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.250612460000000, 0.503257510000000, 0.908549380000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.749387540000000, 0.496742490000000, 0.408549380000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.492660930000000, 0.958541450000000, 0.483868800000000 ] mass: 32.065000 - 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[ 0.000000000000000, 7.380346140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.601457690000000 ] # c points: - symbol: Sn # 1 coordinates: [ 0.975548420000000, 0.774092880000000, 0.610502480000000 ] mass: 118.710000 reduced_to: 1 - symbol: Sn # 2 coordinates: [ 0.024451580000000, 0.225907120000000, 0.110502480000000 ] mass: 118.710000 reduced_to: 2 - symbol: Sn # 3 coordinates: [ 0.475548420000000, 0.725907120000000, 0.610502480000000 ] mass: 118.710000 reduced_to: 3 - symbol: Sn # 4 coordinates: [ 0.524451580000000, 0.274092880000000, 0.110502480000000 ] mass: 118.710000 reduced_to: 4 - symbol: Sn # 5 coordinates: [ 0.730328910000000, 0.711012220000000, 0.270004580000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.269671090000000, 0.288987780000000, 0.770004580000000 ] mass: 118.710000 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.230328910000000, 0.788987780000000, 0.270004580000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.769671090000000, 0.211012220000000, 0.770004580000000 ] mass: 118.710000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.626180510000000, 0.717424430000000, 0.998942310000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.373819490000000, 0.282575570000000, 0.498942310000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.126180510000000, 0.782575570000000, 0.998942310000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.873819490000000, 0.217424430000000, 0.498942310000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.874178090000000, 0.694293200000000, 0.880371690000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.125821910000000, 0.305706800000000, 0.380371690000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.374178090000000, 0.805706800000000, 0.880371690000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.625821910000000, 0.194293200000000, 0.380371690000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.689242400000000, 0.695878050000000, 0.615334240000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.310757600000000, 0.304121950000000, 0.115334240000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.189242400000000, 0.804121950000000, 0.615334240000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.810757600000000, 0.195878050000000, 0.115334240000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.942949970000000, 0.726803980000000, 0.261988870000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.057050030000000, 0.273196020000000, 0.761988870000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.442949970000000, 0.773196020000000, 0.261988870000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.557050030000000, 0.226803980000000, 0.761988870000000 ] mass: 137.327000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.750612460000000, 0.996742490000000, 0.908549380000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.249387540000000, 0.003257510000000, 0.408549380000000 ] mass: 32.065000 reduced_to: 26 - 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symbol: Sn # 5 coordinates: [ 0.475548420000000, 0.362953560000000, 0.610502480000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.475548420000000, 0.862953560000000, 0.610502480000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 7 coordinates: [ 0.524451580000000, 0.137046440000000, 0.110502480000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.524451580000000, 0.637046440000000, 0.110502480000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 9 coordinates: [ 0.730328910000000, 0.355506110000000, 0.270004580000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.730328910000000, 0.855506110000000, 0.270004580000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 11 coordinates: [ 0.269671090000000, 0.144493890000000, 0.770004580000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.269671090000000, 0.644493890000000, 0.770004580000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 13 coordinates: [ 0.230328910000000, 0.394493890000000, 0.270004580000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.230328910000000, 0.894493890000000, 0.270004580000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 15 coordinates: [ 0.769671090000000, 0.105506110000000, 0.770004580000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.769671090000000, 0.605506110000000, 0.770004580000000 ] mass: 118.710000 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.626180510000000, 0.358712215000000, 0.998942310000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.626180510000000, 0.858712215000000, 0.998942310000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.373819490000000, 0.141287785000000, 0.498942310000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.373819490000000, 0.641287785000000, 0.498942310000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.126180510000000, 0.391287785000000, 0.998942310000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.126180510000000, 0.891287785000000, 0.998942310000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.873819490000000, 0.108712215000000, 0.498942310000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.873819490000000, 0.608712215000000, 0.498942310000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 25 coordinates: [ 0.874178090000000, 0.347146600000000, 0.880371690000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.874178090000000, 0.847146600000000, 0.880371690000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.125821910000000, 0.152853400000000, 0.380371690000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.125821910000000, 0.652853400000000, 0.380371690000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 29 coordinates: [ 0.374178090000000, 0.402853400000000, 0.880371690000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.374178090000000, 0.902853400000000, 0.880371690000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.625821910000000, 0.097146600000000, 0.380371690000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 32 coordinates: [ 0.625821910000000, 0.597146600000000, 0.380371690000000 ] mass: 137.327000 reduced_to: 31 - symbol: Ba # 33 coordinates: [ 0.689242400000000, 0.347939025000000, 0.615334240000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.689242400000000, 0.847939025000000, 0.615334240000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.310757600000000, 0.152060975000000, 0.115334240000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 36 coordinates: [ 0.310757600000000, 0.652060975000000, 0.115334240000000 ] mass: 137.327000 reduced_to: 35 - symbol: Ba # 37 coordinates: [ 0.189242400000000, 0.402060975000000, 0.615334240000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 38 coordinates: [ 0.189242400000000, 0.902060975000000, 0.615334240000000 ] mass: 137.327000 reduced_to: 37 - symbol: Ba # 39 coordinates: [ 0.810757600000000, 0.097939025000000, 0.115334240000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 40 coordinates: [ 0.810757600000000, 0.597939025000000, 0.115334240000000 ] mass: 137.327000 reduced_to: 39 - symbol: Ba # 41 coordinates: [ 0.942949970000000, 0.363401990000000, 0.261988870000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 42 coordinates: [ 0.942949970000000, 0.863401990000000, 0.261988870000000 ] mass: 137.327000 reduced_to: 41 - symbol: Ba # 43 coordinates: [ 0.057050030000000, 0.136598010000000, 0.761988870000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 44 coordinates: [ 0.057050030000000, 0.636598010000000, 0.761988870000000 ] mass: 137.327000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.442949970000000, 0.386598010000000, 0.261988870000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.442949970000000, 0.886598010000000, 0.261988870000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.557050030000000, 0.113401990000000, 0.761988870000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.557050030000000, 0.613401990000000, 0.761988870000000 ] mass: 137.327000 reduced_to: 47 - symbol: S # 49 coordinates: [ 0.750612460000000, 0.498371245000000, 0.908549380000000 ] mass: 32.065000 reduced_to: 49 - 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