# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/80c70a13-9e34-48a9-82f0-c294da869a2a/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 BiTeCl / P6_3mc (186) / materials id 28944](https://mdr.nims.go.jp/datasets/44f4d47f-45a5-4d8c-a354-d711ef74dc61) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.236967770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.118483880000000, 3.669321730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.586614380000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.005512340000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.505512340000000 ] mass: 35.453000 - symbol: Te # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.275959360000000 ] mass: 127.600000 - symbol: Te # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775959360000000 ] mass: 127.600000 - symbol: Bi # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136628290000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.636628290000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.236017844431231, 0.136264965465405, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.272529931574030, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.079449482585960 ] # c*unit_cell: lattice: - [ 4.236967770000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.118483880000000, 3.669321730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.586614380000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 2 - symbol: Te # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.275959360000000 ] mass: 127.600000 reduced_to: 3 - symbol: Te # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.775959360000000 ] mass: 127.600000 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136628290000000 ] mass: 208.980400 reduced_to: 5 - symbol: Bi # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.636628290000000 ] mass: 208.980400 reduced_to: 6supercell: lattice: - [ 16.947871079999999, 0.000000000000000, 0.000000000000000 ] # a - [ -8.473935519999999, 14.677286920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.586614380000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.750000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.005512340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.250000000000000, 0.000000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.250000000000000, 0.250000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.500000000000000, 0.250000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.000000000000000, 0.500000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 26 coordinates: [ 0.250000000000000, 0.500000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.750000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 30 coordinates: [ 0.250000000000000, 0.750000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.505512340000000 ] mass: 35.453000 reduced_to: 17 - symbol: Te # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.275959360000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.775959360000000 ] mass: 127.600000 reduced_to: 49 - symbol: Bi # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.136628290000000 ] mass: 208.980400 reduced_to: 65 - symbol: Bi # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.636628290000000 ] mass: 208.980400 reduced_to: 81born_effective_charge:- # 1 (Cl) - [ -3.018127690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.018127690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.719073340000000 ]- # 2 (Cl) - [ -3.018127690000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.018127690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.719073340000000 ]- # 3 (Te) - [ -1.967377420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.967377420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.099750990000000 ]- # 4 (Te) - [ -1.967377420000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.967377420000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.099750990000000 ]- # 5 (Bi) - [ 4.985505120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.985505120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.619322350000000 ]- # 6 (Bi) - [ 4.985505120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.985505120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.619322350000000 ]dielectric_constant: - [ 12.503405310000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.503405310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.344528670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0179409600000000, 0.0001623000000000, -0.0342677200000000 ] - [ 0.0001490300000000, -0.0000110300000000, -0.0340070300000000 ] - [ 0.0012442300000000, 0.0000019000000000, -0.0340547700000000 ] - [ 0.0001504300000000, 0.0000082500000000, -0.0340947100000000 ] - [ -0.0004006300000000, -0.0003258200000000, -0.0343802900000000 ] - [ -0.0004031500000000, 0.0003305600000000, -0.0337231000000000 ] - [ 0.0002755200000000, 0.0001401400000000, -0.0340549500000000 ] - [ 0.0002769700000000, -0.0001409200000000, -0.0340518300000000 ] - [ -0.0000695400000000, -0.0007641400000000, -0.0342795000000000 ] - [ 0.0000326300000000, -0.0000018200000000, -0.0340535000000000 ] - [ -0.0000755800000000, 0.0007572000000000, -0.0338269200000000 ] - 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