# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6be3ea08-68a1-4cdc-8702-0b0a2bc83e1e/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 Hg3(TeCl)2 / I2_13 (199) / materials id 27852](https://mdr.nims.go.jp/datasets/b99dc6f8-3c9c-45a6-95fd-3769599d1512) ## 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: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.670913475000000, 4.670913475000000, 4.670913475000000 ] # a - [ 4.670913475000000, -4.670913475000000, 4.670913475000000 ] # b - [ 4.670913475000000, 4.670913475000000, -4.670913475000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.930404910000000, 0.180404910000000, 0.750000000000000 ] mass: 200.590000 - symbol: Hg # 2 coordinates: [ 0.319595090000000, 0.250000000000000, 0.569595090000000 ] mass: 200.590000 - symbol: Hg # 3 coordinates: [ 0.750000000000000, 0.930404910000000, 0.180404910000000 ] mass: 200.590000 - symbol: Hg # 4 coordinates: [ 0.180404910000000, 0.750000000000000, 0.930404910000000 ] mass: 200.590000 - symbol: Hg # 5 coordinates: [ 0.250000000000000, 0.569595090000000, 0.319595090000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.569595090000000, 0.319595090000000, 0.250000000000000 ] mass: 200.590000 - symbol: Te # 7 coordinates: [ 0.933034340000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.566965660000000, 0.566965660000000, 0.566965660000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.933034340000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.000000000000000, 0.933034340000000, 0.500000000000000 ] mass: 127.600000 - symbol: Cl # 11 coordinates: [ 0.471946240000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.028053760000000, 0.028053760000000, 0.028053760000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.471946240000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.471946240000000, 0.500000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.107045442540551, 0.107045442540551 ] # a* - [ 0.107045442540551, 0.000000000000000, 0.107045442540551 ] # b* - [ 0.107045442540551, 0.107045442540551, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.341826950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.341826950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.341826950000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.750000000000000, 0.180404910000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.750000000000000, 0.819595090000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.680404910000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.750000000000000, 0.180404910000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.319595090000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.250000000000000, 0.319595090000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.680404910000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 8 coordinates: [ 0.250000000000000, 0.319595090000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 9 coordinates: [ 0.180404910000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 10 coordinates: [ 0.250000000000000, 0.680404910000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 11 coordinates: [ 0.819595090000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.819595090000000 ] mass: 200.590000 reduced_to: 6 - symbol: Te # 13 coordinates: [ 0.783482830000000, 0.216517170000000, 0.716517170000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.783482830000000, 0.783482830000000, 0.783482830000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.216517170000000, 0.716517170000000, 0.783482830000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.716517170000000, 0.783482830000000, 0.216517170000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.283482830000000, 0.716517170000000, 0.216517170000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.283482830000000, 0.283482830000000, 0.283482830000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 19 coordinates: [ 0.716517170000000, 0.216517170000000, 0.283482830000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 20 coordinates: [ 0.216517170000000, 0.283482830000000, 0.716517170000000 ] mass: 127.600000 reduced_to: 16 - symbol: Cl # 21 coordinates: [ 0.514026880000000, 0.485973120000000, 0.985973120000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.514026880000000, 0.514026880000000, 0.514026880000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.985973120000000, 0.485973120000000, 0.014026880000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.985973120000000, 0.514026880000000, 0.485973120000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.014026880000000, 0.985973120000000, 0.485973120000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 26 coordinates: [ 0.014026880000000, 0.014026880000000, 0.014026880000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 27 coordinates: [ 0.485973120000000, 0.985973120000000, 0.514026880000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 28 coordinates: [ 0.485973120000000, 0.014026880000000, 0.985973120000000 ] mass: 35.453000 reduced_to: 24supercell: lattice: - [ 9.341826950000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.341826950000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.341826950000000 ] # c points: - symbol: Hg # 1 coordinates: [ 0.000000000000000, 0.750000000000000, 0.180404910000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 2 coordinates: [ 0.750000000000000, 0.819595090000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 3 coordinates: [ 0.680404910000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 4 coordinates: [ 0.750000000000000, 0.180404910000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.319595090000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.250000000000000, 0.319595090000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.680404910000000 ] mass: 200.590000 reduced_to: 1 - symbol: Hg # 8 coordinates: [ 0.250000000000000, 0.319595090000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 2 - symbol: Hg # 9 coordinates: [ 0.180404910000000, 0.000000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 3 - symbol: Hg # 10 coordinates: [ 0.250000000000000, 0.680404910000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 4 - symbol: Hg # 11 coordinates: [ 0.819595090000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.819595090000000 ] mass: 200.590000 reduced_to: 6 - symbol: Te # 13 coordinates: [ 0.783482830000000, 0.216517170000000, 0.716517170000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 14 coordinates: [ 0.783482830000000, 0.783482830000000, 0.783482830000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.216517170000000, 0.716517170000000, 0.783482830000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.716517170000000, 0.783482830000000, 0.216517170000000 ] mass: 127.600000 reduced_to: 16 - symbol: Te # 17 coordinates: [ 0.283482830000000, 0.716517170000000, 0.216517170000000 ] mass: 127.600000 reduced_to: 13 - symbol: Te # 18 coordinates: [ 0.283482830000000, 0.283482830000000, 0.283482830000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 19 coordinates: [ 0.716517170000000, 0.216517170000000, 0.283482830000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 20 coordinates: [ 0.216517170000000, 0.283482830000000, 0.716517170000000 ] mass: 127.600000 reduced_to: 16 - symbol: Cl # 21 coordinates: [ 0.514026880000000, 0.485973120000000, 0.985973120000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.514026880000000, 0.514026880000000, 0.514026880000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.985973120000000, 0.485973120000000, 0.014026880000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.985973120000000, 0.514026880000000, 0.485973120000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.014026880000000, 0.985973120000000, 0.485973120000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 26 coordinates: [ 0.014026880000000, 0.014026880000000, 0.014026880000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 27 coordinates: [ 0.485973120000000, 0.985973120000000, 0.514026880000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 28 coordinates: [ 0.485973120000000, 0.014026880000000, 0.985973120000000 ] mass: 35.453000 reduced_to: 24born_effective_charge:- # 1 (Hg) - [ 2.457187850000000, -0.117109500000000, 0.000000000000000 ] - [ 0.590616520000000, 2.047208690000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.907402050000000 ]- # 2 (Hg) - [ 2.047208690000000, 0.000000000000000, -0.590616520000000 ] - [ -0.000000000000000, 1.907402050000000, 0.000000000000000 ] - [ 0.117109500000000, -0.000000000000000, 2.457187850000000 ]- # 3 (Hg) - [ 1.907402050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.457187850000000, -0.117109500000000 ] - [ 0.000000000000000, 0.590616520000000, 2.047208690000000 ]- # 4 (Hg) - [ 2.047208690000000, 0.000000000000000, 0.590616520000000 ] - [ -0.000000000000000, 1.907402050000000, -0.000000000000000 ] - [ -0.117109500000000, 0.000000000000000, 2.457187850000000 ]- # 5 (Hg) - [ 1.907402050000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.457187850000000, 0.117109500000000 ] - [ -0.000000000000000, -0.590616520000000, 2.047208690000000 ]- # 6 (Hg) - [ 2.457187850000000, 0.117109500000000, -0.000000000000000 ] - [ -0.590616520000000, 2.047208690000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.907402050000000 ]- # 7 (Te) - [ -1.324465450000000, -0.177692180000000, -0.452849600000000 ] - [ -0.452849600000000, -1.324465450000000, 0.177692180000000 ] - [ -0.177692180000000, 0.452849600000000, -1.324465450000000 ]- # 8 (Te) - [ -1.324465450000000, 0.177692180000000, 0.452849600000000 ] - [ 0.452849600000000, -1.324465450000000, 0.177692180000000 ] - [ 0.177692180000000, 0.452849600000000, -1.324465450000000 ]- # 9 (Te) - [ -1.324465450000000, 0.177692180000000, -0.452849600000000 ] - [ 0.452849600000000, -1.324465450000000, -0.177692180000000 ] - [ -0.177692180000000, -0.452849600000000, -1.324465450000000 ]- # 10 (Te) - [ -1.324465450000000, -0.177692180000000, 0.452849600000000 ] - [ -0.452849600000000, -1.324465450000000, -0.177692180000000 ] - [ 0.177692180000000, -0.452849600000000, -1.324465450000000 ]- # 11 (Cl) - [ -1.881433840000000, -0.157745210000000, -0.496001920000000 ] - [ -0.496001920000000, -1.881433840000000, 0.157745210000000 ] - [ -0.157745210000000, 0.496001920000000, -1.881433840000000 ]- # 12 (Cl) - [ -1.881433840000000, 0.157745210000000, 0.496001920000000 ] - [ 0.496001920000000, -1.881433840000000, 0.157745210000000 ] - [ 0.157745210000000, 0.496001920000000, -1.881433840000000 ]- # 13 (Cl) - [ -1.881433840000000, 0.157745210000000, -0.496001920000000 ] - 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