# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95e6d8a0-8b93-47ea-a45d-702871047ffc/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 LuScO3 / P6_3cm (185) / materials id 772180](https://mdr.nims.go.jp/datasets/11d7ece8-2862-453d-9cd4-8bffa9a8ea88) ## 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_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.036658260000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.018329140000000, 5.227899410000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.347578945000000, 0.000000000000000, 0.330752700000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.847578945000000, 0.000000000000000, 0.330752700000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.347578945000000, 0.500000000000000, 0.330752700000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.847578945000000, 0.500000000000000, 0.330752700000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Lu) - [ 3.894966680000000, -0.057375000000000, 0.000000000000000 ] - [ 0.057375010000000, 3.894966680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467075550000000 ]- # 2 (Lu) - [ 3.855788280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.855788280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.536345060000000 ]- # 3 (Lu) - [ 3.855788280000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.855788280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.536345060000000 ]- # 4 (Lu) - [ 3.894966684302577, 0.057375007452282, 0.000000000000000 ] - [ -0.057375002547718, 3.894966675697423, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467075550000000 ]- # 5 (Lu) - [ 3.894966684522073, -0.057375007452281, 0.000000000000000 ] - [ 0.057375002547718, 3.894966675477928, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467075550000000 ]- # 6 (Lu) - [ 3.894966675587675, 0.057375007642370, 0.000000000000000 ] - [ -0.057375002357630, 3.894966684412325, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.467075550000000 ]- # 7 (Sc) - [ 3.279176060000000, -0.030768370000000, -0.089171630000000 ] - [ -0.030768370000000, 3.243647820000000, -0.154449800000000 ] - [ -0.035780550000000, -0.061973740000000, 4.507986680000000 ]- # 8 (Sc) - [ 3.279176060000000, -0.030768370000000, 0.089171630000000 ] - [ -0.030768370000000, 3.243647820000000, 0.154449800000000 ] - [ 0.035780550000000, 0.061973740000000, 4.507986680000000 ]- # 9 (Sc) - [ 3.279176070053039, 0.030768364229714, -0.089171635335262 ] - [ 0.030768364162036, 3.243647809946961, 0.154449796578547 ] - [ -0.035780558237290, 0.061973735381081, 4.507986680000000 ]- # 10 (Sc) - [ 3.279176070053039, 0.030768364229714, 0.089171635335262 ] - [ 0.030768364162036, 3.243647809946961, -0.154449796578547 ] - [ 0.035780558237290, -0.061973735381081, 4.507986680000000 ]- # 11 (Sc) - [ 3.225883689946961, 0.000000005922983, -0.178343265335262 ] - [ 0.000000005685267, 3.296940190053039, -0.000000003421453 ] - [ -0.071561108237290, -0.000000004618919, 4.507986680000000 ]- # 12 (Sc) - [ 3.225883689946961, 0.000000005922983, 0.178343265335262 ] - [ 0.000000005685267, 3.296940190053039, 0.000000003421453 ] - [ 0.071561108237290, 0.000000004618919, 4.507986680000000 ]- # 13 (O) - [ -2.330298780000000, -0.002657610000000, -0.118588190000000 ] - [ -0.002657610000000, -2.333367520000000, -0.205400770000000 ] - [ -0.069685700000000, -0.120699180000000, -3.027856420000000 ]- # 14 (O) - 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