# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a13784bb-ea7b-420d-bf62-2ecb3dc22c8e/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 InSiTe3 / P-31m (162) / materials id 567931](https://mdr.nims.go.jp/datasets/4a0e1875-5134-4ec8-8c22-d609609d4ba5) ## 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: "P-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.032875700000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.516437840000000, 6.090649010000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.096629140000000 ] # c points: - symbol: In # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 114.818000 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.337039450000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.662960550000000 ] mass: 28.085500 - symbol: Te # 5 coordinates: [ 0.341316230000000, 0.000000000000000, 0.231817790000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.341316230000000, 0.231817790000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.658683770000000, 0.000000000000000, 0.768182210000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.341316230000000, 0.341316230000000, 0.768182210000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.658683770000000, 0.658683770000000, 0.231817790000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.658683770000000, 0.768182210000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.142189346528618, 0.082093057366658, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164186115200226, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140911971060108 ] # c*unit_cell: lattice: - [ 7.032875700000000, -0.000000000000000, 0.000000000000000 ] # a - [ -3.516437840000000, 6.090649010000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 7.096629140000000 ] # c points: - symbol: In # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.337039450000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.662960550000000 ] mass: 28.085500 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.341316230000000, 0.000000000000000, 0.231817790000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.000000000000000, 0.341316230000000, 0.231817790000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.658683770000000, 0.000000000000000, 0.768182210000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.341316230000000, 0.341316230000000, 0.768182210000000 ] mass: 127.600000 reduced_to: 8 - symbol: Te # 9 coordinates: [ 0.658683770000000, 0.658683770000000, 0.231817790000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.658683770000000, 0.768182210000000 ] mass: 127.600000 reduced_to: 10supercell: lattice: - [ 14.065751400000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.032875680000000, 12.181298020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.193258280000000 ] # c points: - symbol: In # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.168519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.168519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.168519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.168519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.668519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.668519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.668519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.668519725000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.331480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.331480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.331480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.331480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.831480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.831480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.831480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Si # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.831480275000000 ] mass: 28.085500 reduced_to: 25 - symbol: Te # 33 coordinates: [ 0.170658115000000, 0.000000000000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.670658115000000, 0.000000000000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.170658115000000, 0.500000000000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.670658115000000, 0.500000000000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.170658115000000, 0.000000000000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.670658115000000, 0.000000000000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.170658115000000, 0.500000000000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.670658115000000, 0.500000000000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.000000000000000, 0.170658115000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 42 coordinates: [ 0.500000000000000, 0.170658115000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.670658115000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 44 coordinates: [ 0.500000000000000, 0.670658115000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 45 coordinates: [ 0.000000000000000, 0.170658115000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 46 coordinates: [ 0.500000000000000, 0.170658115000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 47 coordinates: [ 0.000000000000000, 0.670658115000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 48 coordinates: [ 0.500000000000000, 0.670658115000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 41 - symbol: Te # 49 coordinates: [ 0.329341885000000, 0.000000000000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 50 coordinates: [ 0.829341885000000, 0.000000000000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 51 coordinates: [ 0.329341885000000, 0.500000000000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 52 coordinates: [ 0.829341885000000, 0.500000000000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 53 coordinates: [ 0.329341885000000, 0.000000000000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 54 coordinates: [ 0.829341885000000, 0.000000000000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 55 coordinates: [ 0.329341885000000, 0.500000000000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 56 coordinates: [ 0.829341885000000, 0.500000000000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 49 - symbol: Te # 57 coordinates: [ 0.170658115000000, 0.170658115000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 58 coordinates: [ 0.670658115000000, 0.170658115000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 59 coordinates: [ 0.170658115000000, 0.670658115000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 60 coordinates: [ 0.670658115000000, 0.670658115000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 61 coordinates: [ 0.170658115000000, 0.170658115000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 62 coordinates: [ 0.670658115000000, 0.170658115000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 63 coordinates: [ 0.170658115000000, 0.670658115000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 64 coordinates: [ 0.670658115000000, 0.670658115000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 57 - symbol: Te # 65 coordinates: [ 0.329341885000000, 0.329341885000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.829341885000000, 0.329341885000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.329341885000000, 0.829341885000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.829341885000000, 0.829341885000000, 0.115908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.329341885000000, 0.329341885000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.829341885000000, 0.329341885000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.329341885000000, 0.829341885000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.829341885000000, 0.829341885000000, 0.615908895000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.329341885000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.329341885000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.829341885000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.829341885000000, 0.384091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.000000000000000, 0.329341885000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.500000000000000, 0.329341885000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.829341885000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.829341885000000, 0.884091105000000 ] mass: 127.600000 reduced_to: 73born_effective_charge:- # 1 (In) - [ 4.861825500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.861825500000000, 0.000000000000000 ] - 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[ -2.733556900000000, 0.000000000000000, -0.495905240000000 ] - [ -0.000000000000000, -2.040963050000000, -0.000000000000000 ] - [ -0.482567380000000, 0.000000000000000, -1.007466410000000 ]- # 8 (Te) - [ -2.214111512500000, -0.299901933062638, 0.247952619294876 ] - [ -0.299901935542230, -2.560408437500000, 0.429466536263925 ] - [ 0.241283690686159, 0.417915609578496, -1.007466410000000 ]- # 9 (Te) - [ -2.214111512500000, -0.299901933062638, 0.247952619294876 ] - [ -0.299901935542230, -2.560408437500000, 0.429466536263925 ] - [ 0.241283690686159, 0.417915609578496, -1.007466410000000 ]- # 10 (Te) - [ -2.214111512500000, 0.299901934768353, 0.247952620705125 ] - [ 0.299901933836516, -2.560408437500000, -0.429466536263925 ] - [ 0.241283689313841, -0.417915609578496, -1.007466410000000 ]dielectric_constant: - [ 21.500754730000001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 21.500754740000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 14.432925969999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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