# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ecf19edd-e0ce-475b-bdda-22a6d3914856/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 ScCl3 / R-3 (148) / materials id 23309](https://mdr.nims.go.jp/datasets/d74c212f-59bb-4380-a6d0-9630b5cff168) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.176464986666669, 1.833932963333331, 6.135532413333327 ] # a - [ -3.176465033333330, 1.833932893333331, 6.135532413333327 ] # b - [ 0.000000046666670, -3.667865856666668, 6.135532413333327 ] # c points: - symbol: Cl # 1 coordinates: [ 0.714793370000000, 0.439160340000002, 0.076833960000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.076833960000000, 0.714793370000002, 0.439160340000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.560839650000000, 0.923166030000003, 0.285206630000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.923166030000000, 0.285206630000003, 0.560839650000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.285206630000000, 0.560839650000003, 0.923166030000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.439160340000000, 0.076833960000002, 0.714793370000000 ] mass: 35.453000 - symbol: Sc # 7 coordinates: [ 0.333357090000000, 0.333357080000002, 0.333357090000000 ] mass: 44.955912 - symbol: Sc # 8 coordinates: [ 0.666642920000000, 0.666642910000003, 0.666642920000000 ] mass: 44.955912 reciprocal_lattice: # without 2pi - [ 0.157407682831432, 0.090879370649055, 0.054328346894388 ] # a* - [ -0.157407684834148, 0.090879366643624, 0.054328346894388 ] # b* - [ 0.000000002002716, -0.181758737292680, 0.054328346894388 ] # c*unit_cell: lattice: - [ 6.352930020000000, 0.000000070000000, 0.000000000000000 ] # a - [ -3.176465080000000, 5.501798750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.406597240000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.971197480000000, 0.666761930000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.333238070000000, 0.304435550000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.637768880000000, 0.637864140000000, 0.923070770000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000095260000000, 0.362231120000000, 0.923070770000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.362135860000000, 0.999904740000000, 0.923070770000000 ] mass: 35.453000 reduced_to: 5 - 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symbol: Sc # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666642910000000 ] mass: 44.955912 reduced_to: 20supercell: lattice: - [ 12.705860039999999, 0.000000140000000, 0.000000000000000 ] # a - [ -6.352930160000000, 11.003597500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.406597240000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.485598740000000, 0.333380965000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.985598740000000, 0.333380965000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.485598740000000, 0.833380965000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.985598740000000, 0.833380965000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.166619035000000, 0.152217775000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.666619035000000, 0.152217775000000, 0.743595890000000 ] mass: 35.453000 reduced_to: 5 - 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[ -1.649642478670866, 0.588541359071765, 0.141420685999218 ] - [ 0.591748695763340, -0.971154821329134, 0.234781192733659 ] - [ 0.130049241488797, 0.225806654378932, -0.706277110000000 ]- # 7 (Sc) - [ 3.931195940000000, 0.004811010000000, 0.000000000000000 ] - [ -0.004811010000000, 3.931195940000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.118831340000000 ]- # 8 (Sc) - [ 3.931195940000000, 0.004811010000000, 0.000000000000001 ] - [ -0.004811010000000, 3.931195940000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.118831340000000 ]dielectric_constant: - [ 3.547069690000000, 0.000000600000000, 0.000000000000000 ] - [ -0.000000610000000, 3.547069690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.852369420000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000001101854, 0.0000000000000000 ] forces: - [ -0.0284352200000000, 0.0001586700000000, -0.0271187300000000 ] - [ 0.0000741500000000, 0.0001171300000000, 0.0000273300000000 ] - 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