# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84602687-59a1-43c9-86ed-01933471490d/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 Sc2Se3 / C2/c (15) / materials id 684690](https://mdr.nims.go.jp/datasets/1857fd76-bfdf-403f-9309-139510af1f1f) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.316374975000000, -5.681656315000000, 0.007132080000000 ] # a - [ 3.316374975000000, 5.681656315000000, 0.007132080000000 ] # b - [ -2.208185840000000, 0.000000000000000, 6.156489710000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.913727760000000, 0.086272240000000, 0.750000000000000 ] mass: 44.955912 - symbol: Sc # 2 coordinates: [ 0.086272240000000, 0.913727760000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 3 coordinates: [ 0.747772300000000, 0.252227700000000, 0.250000000000000 ] mass: 44.955912 - symbol: Sc # 4 coordinates: [ 0.252227700000000, 0.747772300000000, 0.750000000000000 ] mass: 44.955912 - symbol: Se # 5 coordinates: [ 0.158296420000000, 0.327862920000000, 0.500254940000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.841703580000000, 0.672137080000000, 0.499745060000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.672137080000000, 0.841703580000000, 0.999745060000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.327862920000000, 0.158296420000000, 0.000254940000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.150650822924065, -0.088002507064703, 0.054034852592203 ] # a* - [ 0.150650822924065, 0.088002507064703, 0.054034852592203 ] # b* - [ -0.000349047516287, -0.000000000000000, 0.162305028560999 ] # c*unit_cell: lattice: - [ 6.632749950000000, 0.000000000000000, 0.014264160000000 ] # a - [ 0.000000000000000, 11.363312629999999, 0.000000000000000 ] # b - [ -2.208185840000000, 0.000000000000000, 6.156489710000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.086272240000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.000000000000000, 0.913727760000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.252227700000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 4 coordinates: [ 0.000000000000000, 0.747772300000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 4 - symbol: Sc # 5 coordinates: [ 0.500000000000000, 0.586272240000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.413727760000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 2 - symbol: Sc # 7 coordinates: [ 0.500000000000000, 0.752227700000000, 0.250000000000000 ] mass: 44.955912 reduced_to: 3 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.247772300000000, 0.750000000000000 ] mass: 44.955912 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.743079670000000, 0.584783250000000, 0.500254940000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.256920330000000, 0.415216750000000, 0.499745060000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.256920330000000, 0.584783250000000, 0.999745060000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.743079670000000, 0.415216750000000, 0.000254940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.243079670000000, 0.084783250000000, 0.500254940000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.756920330000000, 0.915216750000000, 0.499745060000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 18 coordinates: [ 0.756920330000000, 0.084783250000000, 0.999745060000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 19 coordinates: [ 0.243079670000000, 0.915216750000000, 0.000254940000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14supercell: lattice: - [ 13.265499900000000, 0.000000000000000, 0.028528320000000 ] # a - [ 0.000000000000000, 11.363312629999999, 0.000000000000000 ] # b - [ -4.416371680000000, 0.000000000000000, 12.312979420000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.000000000000000, 0.086272240000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 2 coordinates: [ 0.500000000000000, 0.086272240000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 3 coordinates: [ 0.000000000000000, 0.086272240000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 4 coordinates: [ 0.500000000000000, 0.086272240000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 5 coordinates: [ 0.000000000000000, 0.913727760000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 6 coordinates: [ 0.500000000000000, 0.913727760000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 7 coordinates: [ 0.000000000000000, 0.913727760000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 8 coordinates: [ 0.500000000000000, 0.913727760000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 9 coordinates: [ 0.000000000000000, 0.252227700000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 10 coordinates: [ 0.500000000000000, 0.252227700000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 11 coordinates: [ 0.000000000000000, 0.252227700000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 12 coordinates: [ 0.500000000000000, 0.252227700000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 13 coordinates: [ 0.000000000000000, 0.747772300000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 14 coordinates: [ 0.500000000000000, 0.747772300000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 15 coordinates: [ 0.000000000000000, 0.747772300000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 16 coordinates: [ 0.500000000000000, 0.747772300000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 17 coordinates: [ 0.250000000000000, 0.586272240000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 18 coordinates: [ 0.750000000000000, 0.586272240000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 19 coordinates: [ 0.250000000000000, 0.586272240000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 20 coordinates: [ 0.750000000000000, 0.586272240000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 1 - symbol: Sc # 21 coordinates: [ 0.250000000000000, 0.413727760000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 22 coordinates: [ 0.750000000000000, 0.413727760000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 23 coordinates: [ 0.250000000000000, 0.413727760000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 24 coordinates: [ 0.750000000000000, 0.413727760000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 5 - symbol: Sc # 25 coordinates: [ 0.250000000000000, 0.752227700000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 26 coordinates: [ 0.750000000000000, 0.752227700000000, 0.125000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 27 coordinates: [ 0.250000000000000, 0.752227700000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 28 coordinates: [ 0.750000000000000, 0.752227700000000, 0.625000000000000 ] mass: 44.955912 reduced_to: 9 - symbol: Sc # 29 coordinates: [ 0.250000000000000, 0.247772300000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 30 coordinates: [ 0.750000000000000, 0.247772300000000, 0.375000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 31 coordinates: [ 0.250000000000000, 0.247772300000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Sc # 32 coordinates: [ 0.750000000000000, 0.247772300000000, 0.875000000000000 ] mass: 44.955912 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.371539835000000, 0.584783250000000, 0.250127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.871539835000000, 0.584783250000000, 0.250127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.371539835000000, 0.584783250000000, 0.750127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.871539835000000, 0.584783250000000, 0.750127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.128460165000000, 0.415216750000000, 0.249872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.628460165000000, 0.415216750000000, 0.249872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.128460165000000, 0.415216750000000, 0.749872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.628460165000000, 0.415216750000000, 0.749872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.125000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.625000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.125000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.625000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.128460165000000, 0.584783250000000, 0.499872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.628460165000000, 0.584783250000000, 0.499872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.128460165000000, 0.584783250000000, 0.999872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.628460165000000, 0.584783250000000, 0.999872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.371539835000000, 0.415216750000000, 0.000127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.871539835000000, 0.415216750000000, 0.000127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.371539835000000, 0.415216750000000, 0.500127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.871539835000000, 0.415216750000000, 0.500127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.375000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.875000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.375000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.875000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.121539835000000, 0.084783250000000, 0.250127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.621539835000000, 0.084783250000000, 0.250127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.121539835000000, 0.084783250000000, 0.750127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.621539835000000, 0.084783250000000, 0.750127470000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.378460165000000, 0.915216750000000, 0.249872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.878460165000000, 0.915216750000000, 0.249872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.378460165000000, 0.915216750000000, 0.749872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.878460165000000, 0.915216750000000, 0.749872530000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 65 coordinates: [ 0.375000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.875000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 67 coordinates: [ 0.375000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 68 coordinates: [ 0.875000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 69 coordinates: [ 0.378460165000000, 0.084783250000000, 0.499872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 70 coordinates: [ 0.878460165000000, 0.084783250000000, 0.499872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 71 coordinates: [ 0.378460165000000, 0.084783250000000, 0.999872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 72 coordinates: [ 0.878460165000000, 0.084783250000000, 0.999872530000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 73 coordinates: [ 0.121539835000000, 0.915216750000000, 0.000127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.621539835000000, 0.915216750000000, 0.000127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.121539835000000, 0.915216750000000, 0.500127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.621539835000000, 0.915216750000000, 0.500127470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.125000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 78 coordinates: [ 0.625000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 79 coordinates: [ 0.125000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 80 coordinates: [ 0.625000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 53born_effective_charge:- # 1 (Sc) - [ 3.234866970000001, -0.000000000000000, 0.353457340000000 ] - [ -0.000000000000000, 5.444384730000000, 0.000000000000000 ] - [ 0.371165450000000, -0.000000000000000, 4.850692660000000 ]- # 2 (Sc) - [ 3.234866970000001, -0.000000000000000, 0.353457340000000 ] - [ -0.000000000000000, 5.444384730000000, 0.000000000000000 ] - [ 0.371165450000000, -0.000000000000000, 4.850692660000000 ]- # 3 (Sc) - [ 5.093123850000000, 0.000000000000000, -0.091234880000000 ] - [ 0.000000000000000, 3.567788600000000, -0.000000000000000 ] - [ 0.063127140000000, 0.000000000000000, 4.850221920000000 ]- # 4 (Sc) - [ 5.093123850000000, 0.000000000000000, -0.091234880000000 ] - [ 0.000000000000000, 3.567788600000000, -0.000000000000000 ] - [ 0.063127140000000, 0.000000000000000, 4.850221920000000 ]- # 5 (Se) - [ -2.315827760000000, -0.735567380000000, -0.516844120000000 ] - [ -0.725232430000000, -3.181708030000000, -0.707773680000000 ] - [ -0.602973220000000, -0.697875040000000, -3.279246310000000 ]- # 6 (Se) - [ -2.315827760000000, -0.735567380000000, -0.516844120000000 ] - [ -0.725232430000000, -3.181708030000000, -0.707773680000000 ] - [ -0.602973220000000, -0.697875040000000, -3.279246310000000 ]- # 7 (Se) - [ -3.696335310000000, 0.943834790000000, 0.771465780000000 ] - [ 0.865685560000000, -2.648757280000000, 1.417273670000000 ] - [ 0.771653860000000, 1.420755360000000, -3.142421950000000 ]- # 8 (Se) - [ -2.315827760000000, 0.735567380000000, -0.516844120000000 ] - [ 0.725232430000000, -3.181708030000000, 0.707773680000000 ] - [ -0.602973220000000, 0.697875040000000, -3.279246310000000 ]- # 9 (Se) - [ -2.315827760000000, 0.735567380000000, -0.516844120000000 ] - [ 0.725232430000000, -3.181708030000000, 0.707773680000000 ] - [ -0.602973220000000, 0.697875040000000, -3.279246310000000 ]- # 10 (Se) - [ -3.696335310000001, -0.943834790000000, 0.771465780000000 ] - [ -0.865685560000000, -2.648757280000000, -1.417273670000000 ] - [ 0.771653860000000, -1.420755360000000, -3.142421950000000 ]dielectric_constant: - [ 11.131422060000000, 0.000000000000000, 0.289587770000000 ] - [ 0.000000000000000, 11.743915110000000, 0.000000000000000 ] - [ 0.289597260000000, 0.000000000000000, 12.554504430000000 ]displacements:- atom: 1 displacement: [ 0.0099999768754308, 0.0000000000000000, 0.0000215056004256 ] forces: - [ -0.0791236400000000, 0.0019067500000000, 0.0129104600000000 ] - [ 0.0017216900000000, 0.0019954000000000, 0.0001614500000000 ] - [ -0.0005199800000000, 0.0019953100000000, -0.0006556900000000 ] - [ 0.0007321700000000, 0.0019947300000000, 0.0011867000000000 ] - [ -0.0060743500000000, -0.0088352100000000, -0.0034935200000000 ] - [ 0.0007760800000000, -0.0015095700000000, 0.0004260400000000 ] - [ -0.0060426600000000, 0.0048143300000000, -0.0034812600000000 ] - [ 0.0007720200000000, -0.0024857100000000, 0.0004266700000000 ] - [ -0.0080300800000000, 0.0088436400000000, -0.0028696900000000 ] - [ 0.0015642300000000, 0.0024611800000000, 0.0001166400000000 ] - [ -0.0080084700000000, -0.0037801200000000, -0.0028592800000000 ] - [ 0.0015570500000000, 0.0025773700000000, 0.0001233200000000 ] - 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