# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6b7e242-d0af-4615-b3d6-2eff29f1e8c7/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 TbBS3 / Pna2_1 (33) / materials id 867286](https://mdr.nims.go.jp/datasets/b596c1e8-e722-449f-9991-19af455c9bcf) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.119667160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.011161960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.609641509999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.619858750000000, 0.057144420000000, 0.715434390000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.119858750000000, 0.442855580000000, 0.715434390000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.880141250000000, 0.557144420000000, 0.215434390000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.380141250000000, 0.942855580000000, 0.215434390000000 ] mass: 158.925350 - symbol: B # 5 coordinates: [ 0.356310210000000, 0.396148330000000, 0.048329540000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.643689790000000, 0.603851670000000, 0.548329540000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.856310210000000, 0.103851670000000, 0.048329540000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.143689790000000, 0.896148330000000, 0.548329540000000 ] mass: 10.811000 - symbol: S # 9 coordinates: [ 0.677469820000000, 0.835808270000000, 0.415045990000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.703956290000000, 0.863704380000000, 0.018162300000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.322530180000000, 0.164191730000000, 0.915045990000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.296043710000000, 0.136295620000000, 0.518162300000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.796043710000000, 0.363704380000000, 0.518162300000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.490148930000000, 0.622211440000000, 0.713926790000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.203956290000000, 0.636295620000000, 0.018162300000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.990148930000000, 0.877788560000000, 0.713926790000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.177469820000000, 0.664191730000000, 0.415045990000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.822530180000000, 0.335808270000000, 0.915045990000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.009851070000000, 0.122211440000000, 0.213926790000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.509851070000000, 0.377788560000000, 0.213926790000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.140456004125901, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.166357187953725, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116148854611253 ] # c*unit_cell: lattice: - [ 7.119667160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.011161960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.609641509999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.619858750000000, 0.057144420000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.119858750000000, 0.442855580000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.880141250000000, 0.557144420000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.380141250000000, 0.942855580000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.356310210000000, 0.396148330000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.643689790000000, 0.603851670000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.856310210000000, 0.103851670000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.143689790000000, 0.896148330000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.677469820000000, 0.835808270000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.703956290000000, 0.863704380000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.322530180000000, 0.164191730000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.296043710000000, 0.136295620000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.796043710000000, 0.363704380000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.490148930000000, 0.622211440000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.203956290000000, 0.636295620000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.990148930000000, 0.877788560000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.177469820000000, 0.664191730000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.822530180000000, 0.335808270000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.009851070000000, 0.122211440000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.509851070000000, 0.377788560000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 14.239334319999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.022323920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.609641509999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.309929375000000, 0.028572210000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.809929375000000, 0.028572210000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.309929375000000, 0.528572210000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.809929375000000, 0.528572210000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.059929375000000, 0.221427790000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.559929375000000, 0.221427790000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.059929375000000, 0.721427790000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.559929375000000, 0.721427790000000, 0.715434390000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.440070625000000, 0.278572210000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.940070625000000, 0.278572210000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.440070625000000, 0.778572210000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.940070625000000, 0.778572210000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.190070625000000, 0.471427790000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.690070625000000, 0.471427790000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.190070625000000, 0.971427790000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.690070625000000, 0.971427790000000, 0.215434390000000 ] mass: 158.925350 reduced_to: 13 - symbol: B # 17 coordinates: [ 0.178155105000000, 0.198074165000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.678155105000000, 0.198074165000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.178155105000000, 0.698074165000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 20 coordinates: [ 0.678155105000000, 0.698074165000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 21 coordinates: [ 0.321844895000000, 0.301925835000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.821844895000000, 0.301925835000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.321844895000000, 0.801925835000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 24 coordinates: [ 0.821844895000000, 0.801925835000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 25 coordinates: [ 0.428155105000000, 0.051925835000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.928155105000000, 0.051925835000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.428155105000000, 0.551925835000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 28 coordinates: [ 0.928155105000000, 0.551925835000000, 0.048329540000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 29 coordinates: [ 0.071844895000000, 0.448074165000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.571844895000000, 0.448074165000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.071844895000000, 0.948074165000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 32 coordinates: [ 0.571844895000000, 0.948074165000000, 0.548329540000000 ] mass: 10.811000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.338734910000000, 0.417904135000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.838734910000000, 0.417904135000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.338734910000000, 0.917904135000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.838734910000000, 0.917904135000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.351978145000000, 0.431852190000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.851978145000000, 0.431852190000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.351978145000000, 0.931852190000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.851978145000000, 0.931852190000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.161265090000000, 0.082095865000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.661265090000000, 0.082095865000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.161265090000000, 0.582095865000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.661265090000000, 0.582095865000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.148021855000000, 0.068147810000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.648021855000000, 0.068147810000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.148021855000000, 0.568147810000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.648021855000000, 0.568147810000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.398021855000000, 0.181852190000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.898021855000000, 0.181852190000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.398021855000000, 0.681852190000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.898021855000000, 0.681852190000000, 0.518162300000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.245074465000000, 0.311105720000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.745074465000000, 0.311105720000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.245074465000000, 0.811105720000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.745074465000000, 0.811105720000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.101978145000000, 0.318147810000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.601978145000000, 0.318147810000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.101978145000000, 0.818147810000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.601978145000000, 0.818147810000000, 0.018162300000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.495074465000000, 0.438894280000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.995074465000000, 0.438894280000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.495074465000000, 0.938894280000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.995074465000000, 0.938894280000000, 0.713926790000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.088734910000000, 0.332095865000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.588734910000000, 0.332095865000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.088734910000000, 0.832095865000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.588734910000000, 0.832095865000000, 0.415045990000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.411265090000000, 0.167904135000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.911265090000000, 0.167904135000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.411265090000000, 0.667904135000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.911265090000000, 0.667904135000000, 0.915045990000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.004925535000000, 0.061105720000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.504925535000000, 0.061105720000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.004925535000000, 0.561105720000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.504925535000000, 0.561105720000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.254925535000000, 0.188894280000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.754925535000000, 0.188894280000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.254925535000000, 0.688894280000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.754925535000000, 0.688894280000000, 0.213926790000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (Tb) - [ 3.848065110000000, -0.133523210000000, 0.341986500000000 ] - [ -0.130935780000000, 4.074378490000000, 0.541939940000000 ] - [ -0.149377110000000, 0.402264930000000, 3.900816560000000 ]- # 2 (Tb) - [ 3.848065110000000, 0.133523210000000, 0.341986500000000 ] - [ 0.130935780000000, 4.074378490000000, -0.541939940000000 ] - [ -0.149377110000000, -0.402264930000000, 3.900816560000000 ]- # 3 (Tb) - [ 3.848065110000000, 0.133523210000000, -0.341986500000000 ] - [ 0.130935780000000, 4.074378490000000, 0.541939940000000 ] - [ 0.149377110000000, 0.402264930000000, 3.900816560000000 ]- # 4 (Tb) - [ 3.848065110000000, -0.133523210000000, -0.341986500000000 ] - [ -0.130935780000000, 4.074378490000000, -0.541939940000000 ] - [ 0.149377110000000, -0.402264930000000, 3.900816560000000 ]- # 5 (B) - [ 1.432611420000000, -0.858234010000000, 0.858999000000000 ] - [ -0.696661240000000, 1.953178870000000, 0.342030690000000 ] - [ 0.803196310000000, 0.746525660000000, 1.870718950000000 ]- # 6 (B) - [ 1.432611420000000, -0.858234010000000, -0.858999000000000 ] - [ -0.696661240000000, 1.953178870000000, -0.342030690000000 ] - [ -0.803196310000000, -0.746525660000000, 1.870718950000000 ]- # 7 (B) - [ 1.432611420000000, 0.858234010000000, 0.858999000000000 ] - [ 0.696661240000000, 1.953178870000000, -0.342030690000000 ] - [ 0.803196310000000, -0.746525660000000, 1.870718950000000 ]- # 8 (B) - [ 1.432611420000000, 0.858234010000000, -0.858999000000000 ] - [ 0.696661240000000, 1.953178870000000, 0.342030690000000 ] - [ -0.803196310000000, 0.746525660000000, 1.870718950000000 ]- # 9 (S) - [ -1.219860610000000, 0.516364760000000, -0.114618110000000 ] - [ 0.508740470000000, -1.982048690000000, 0.069663710000000 ] - [ 0.099112020000000, 0.289748840000000, -2.538044160000000 ]- # 10 (S) - [ -1.748163330000000, -0.339457180000000, 0.021905480000000 ] - [ -0.386520150000000, -1.961228080000000, 0.499752980000000 ] - [ -0.079451800000000, 0.548175390000000, -1.707923290000000 ]- # 11 (S) - [ -1.219860610000000, 0.516364760000000, 0.114618110000000 ] - [ 0.508740470000000, -1.982048690000000, -0.069663710000000 ] - [ -0.099112020000000, -0.289748840000000, -2.538044160000000 ]- # 12 (S) - [ -1.748163330000000, -0.339457180000000, -0.021905480000000 ] - [ -0.386520150000000, -1.961228080000000, -0.499752980000000 ] - [ 0.079451800000000, -0.548175390000000, -1.707923290000000 ]- # 13 (S) - [ -1.748163330000000, 0.339457180000000, -0.021905480000000 ] - [ 0.386520150000000, -1.961228080000000, 0.499752980000000 ] - [ 0.079451800000000, 0.548175390000000, -1.707923290000000 ]- # 14 (S) - [ -2.312652580000000, -0.420050860000000, 0.808003080000000 ] - [ -0.354203440000000, -2.084280580000000, -0.032604270000000 ] - [ 0.823747090000000, 0.069310720000000, -1.525568050000000 ]- # 15 (S) - [ -1.748163330000000, 0.339457180000000, 0.021905480000000 ] - [ 0.386520150000000, -1.961228080000000, -0.499752980000000 ] - [ -0.079451800000000, -0.548175390000000, -1.707923290000000 ]- # 16 (S) - [ -2.312652580000000, 0.420050860000000, 0.808003080000000 ] - [ 0.354203440000000, -2.084280580000000, 0.032604270000000 ] - 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