# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/633654d6-cba5-4082-aa92-8fa50c8575da/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 Sr(AsO3)2 / P6_3/mcm (193) / materials id 983061](https://mdr.nims.go.jp/datasets/e22d7435-1c5d-4f50-b204-69d420c4999d) ## 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_3/mcm" number: 193 Hall_symbol: "-P 6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.885944670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442972340000000, 4.231352210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870456030000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 - symbol: As # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.382691590000000, 0.903691080000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.382691590000000, 0.000000000000000, 0.903691080000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.617308410000000, 0.617308410000000, 0.903691080000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.382691590000000, 0.596308920000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.382691590000000, 0.000000000000000, 0.596308920000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.617308410000000, 0.617308410000000, 0.596308920000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.617308410000000, 0.000000000000000, 0.403691080000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.617308410000000, 0.403691080000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.382691590000000, 0.382691590000000, 0.403691080000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.617308410000000, 0.096308920000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.617308410000000, 0.000000000000000, 0.096308920000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.382691590000000, 0.382691590000000, 0.096308920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.204668711485838, 0.118165535792952, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.236331071102209, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091992460779955 ] # c*unit_cell: lattice: - [ 4.885944670000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.442972340000000, 4.231352210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870456030000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.382691590000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.382691590000000, 0.000000000000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.617308410000000, 0.617308410000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.382691590000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.382691590000000, 0.000000000000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.617308410000000, 0.617308410000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.617308410000000, 0.000000000000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.617308410000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.382691590000000, 0.382691590000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.617308410000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.617308410000000, 0.000000000000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.382691590000000, 0.382691590000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 9.771889340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.885944680000000, 8.462704420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.870456030000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 5 - symbol: As # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.191345795000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.191345795000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.000000000000000, 0.691345795000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.691345795000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.191345795000000, 0.000000000000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.691345795000000, 0.000000000000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.191345795000000, 0.500000000000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.691345795000000, 0.500000000000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.308654205000000, 0.308654205000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.808654205000000, 0.308654205000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.308654205000000, 0.808654205000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.808654205000000, 0.808654205000000, 0.903691080000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.191345795000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.191345795000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.691345795000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.691345795000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.191345795000000, 0.000000000000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.691345795000000, 0.000000000000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.191345795000000, 0.500000000000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.691345795000000, 0.500000000000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.308654205000000, 0.308654205000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.808654205000000, 0.308654205000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.308654205000000, 0.808654205000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.808654205000000, 0.808654205000000, 0.596308920000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.308654205000000, 0.000000000000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.808654205000000, 0.000000000000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.308654205000000, 0.500000000000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.808654205000000, 0.500000000000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.000000000000000, 0.308654205000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.308654205000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.808654205000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.808654205000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.191345795000000, 0.191345795000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.691345795000000, 0.191345795000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.191345795000000, 0.691345795000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.691345795000000, 0.691345795000000, 0.403691080000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.308654205000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.308654205000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.808654205000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.808654205000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.308654205000000, 0.000000000000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.808654205000000, 0.000000000000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.308654205000000, 0.500000000000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.808654205000000, 0.500000000000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.191345795000000, 0.191345795000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.691345795000000, 0.191345795000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.191345795000000, 0.691345795000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.691345795000000, 0.691345795000000, 0.096308920000000 ] mass: 15.999400 reduced_to: 69born_effective_charge:- # 1 (Sr) - [ 2.326408730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326408730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.391885550000000 ]- # 2 (Sr) - [ 2.326408730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.326408730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.391885550000000 ]- # 3 (As) - [ 4.831742780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.831742780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.710514380000000 ]- # 4 (As) - [ 4.831742780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.831742780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.710514380000000 ]- # 5 (As) - [ 4.831742780000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.831742780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.710514380000000 ]- # 6 (As) - [ 4.831742780000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.831742780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.710514380000000 ]- # 7 (O) - [ -2.203893920000000, -0.356071900000000, 0.155603230000000 ] - [ -0.356071900000000, -1.792737500000000, -0.269512710000000 ] - [ 0.202256110000000, -0.350317860000000, -1.468819050000000 ]- # 8 (O) - [ -1.587159294026208, -0.000000002691887, -0.311206468898930 ] - [ -0.000000001957177, -2.409472125973792, 0.000000004770061 ] - [ -0.404512220644488, 0.000000000850089, -1.468819050000000 ]- # 9 (O) - [ -2.203893915973792, 0.356071903047358, 0.155603238898930 ] - [ 0.356071901601706, -1.792737504026208, 0.269512705229939 ] - [ 0.202256110644488, 0.350317859149911, -1.468819050000000 ]- # 10 (O) - [ -2.203893920000000, -0.356071900000000, -0.155603230000000 ] - [ -0.356071900000000, -1.792737500000000, 0.269512710000000 ] - [ -0.202256110000000, 0.350317860000000, -1.468819050000000 ]- # 11 (O) - [ -1.587159294026208, -0.000000002691887, 0.311206468898930 ] - [ -0.000000001957177, -2.409472125973792, -0.000000004770061 ] - [ 0.404512220644488, -0.000000000850089, -1.468819050000000 ]- # 12 (O) - [ -2.203893915973792, 0.356071903047358, -0.155603238898930 ] - [ 0.356071901601706, -1.792737504026208, -0.269512705229939 ] - [ -0.202256110644488, -0.350317859149911, -1.468819050000000 ]- # 13 (O) - [ -1.587159294026208, -0.000000002691887, 0.311206468898930 ] - [ -0.000000001957177, -2.409472125973792, -0.000000004770061 ] - [ 0.404512220644488, -0.000000000850089, -1.468819050000000 ]- # 14 (O) - [ -2.203893920000000, -0.356071900000000, -0.155603230000000 ] - [ -0.356071900000000, -1.792737500000000, 0.269512710000000 ] - [ -0.202256110000000, 0.350317860000000, -1.468819050000000 ]- # 15 (O) - [ -2.203893915973792, 0.356071903047358, -0.155603238898930 ] - [ 0.356071901601706, -1.792737504026208, -0.269512705229939 ] - [ -0.202256110644488, -0.350317859149911, -1.468819050000000 ]- # 16 (O) - [ -2.203893920000000, -0.356071900000000, 0.155603230000000 ] - [ -0.356071900000000, -1.792737500000000, -0.269512710000000 ] - [ 0.202256110000000, -0.350317860000000, -1.468819050000000 ]- # 17 (O) - [ -1.587159294026208, -0.000000002691887, -0.311206468898930 ] - [ -0.000000001957177, -2.409472125973792, 0.000000004770061 ] - [ -0.404512220644488, 0.000000000850089, -1.468819050000000 ]- # 18 (O) - [ -2.203893915973792, 0.356071903047358, 0.155603238898930 ] - [ 0.356071901601706, -1.792737504026208, 0.269512705229939 ] - [ 0.202256110644488, 0.350317859149911, -1.468819050000000 ]dielectric_constant: - [ 3.713733430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.713733430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.095314260000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0603969600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0081752100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010929200000000, -0.0040939000000000, 0.0000000000000000 ] - [ 0.0010929200000000, 0.0040939000000000, 0.0000000000000000 ] - [ -0.0024881400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022797400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001654700000000, -0.0012207800000000, 0.0000000000000000 ] - [ 0.0001654700000000, 0.0012207800000000, 0.0000000000000000 ] - [ -0.0090694500000000, -0.0023560100000000, -0.0014337100000000 ] - 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