# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c46f6799-61a2-435d-b581-52946a5dd097/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 RbMgF3 / P6_3/mmc (194) / materials id 541813](https://mdr.nims.go.jp/datasets/c495118a-bf36-4242-a8c4-cc8b059cc45e) ## 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/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.848353070000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.924176530000000, 5.064822320000000, 0.000000000000000 ] # b - 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symbol: Rb # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.097819370000000 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.597819370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.597819370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.597819370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.597819370000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.902180630000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.902180630000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.902180630000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.902180630000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.402180630000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.402180630000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.402180630000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.402180630000000 ] mass: 85.467800 reduced_to: 117born_effective_charge:- # 1 (Mg) - [ 2.060496040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.060496040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.073222320000000 ]- # 2 (Mg) - [ 2.060496040000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.060496040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.073222320000000 ]- # 3 (Mg) - [ 1.975820410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.975820410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025870710000000 ]- # 4 (Mg) - [ 1.975820410000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.975820410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025870710000000 ]- # 5 (Mg) - [ 1.975820410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.975820410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025870710000000 ]- # 6 (Mg) - [ 1.975820410000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.975820410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.025870710000000 ]- # 7 (F) - [ -1.006589570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.120720500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125623000000000 ]- # 8 (F) - [ -1.092187767500000, 0.049420142197225, 0.000000000000000 ] - [ 0.049420142540318, -1.035122302500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125623000000000 ]- # 9 (F) - [ -1.092187767500000, -0.049420142366230, 0.000000000000000 ] - [ -0.049420142371313, -1.035122302500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125623000000000 ]- # 10 (F) - [ -1.092187767500000, -0.049420142366230, 0.000000000000000 ] - [ -0.049420142371313, -1.035122302500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125623000000000 ]- # 11 (F) - [ -1.092187767500000, 0.049420142197225, 0.000000000000000 ] - [ 0.049420142540318, -1.035122302500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125623000000000 ]- # 12 (F) - [ -1.006589570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.120720500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.125623000000000 ]- # 13 (F) - [ -1.005645860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.191747330000000, 0.130768820000000 ] - [ -0.000000000000000, 0.139936270000000, -1.073112500000000 ]- # 14 (F) - [ -1.145221962500000, 0.080584300071090, -0.113249119943448 ] - [ 0.080584300630537, -1.052171227500000, 0.065384410111800 ] - [ -0.121188364944288, 0.069968134880363, -1.073112500000000 ]- # 15 (F) - [ -1.145221962500000, -0.080584300346670, 0.113249119943448 ] - [ -0.080584300354958, -1.052171227500000, 0.065384409888200 ] - [ 0.121188364944288, 0.069968135119637, -1.073112500000000 ]- # 16 (F) - [ -1.145221962500000, -0.080584300346670, -0.113249119943448 ] - [ -0.080584300354958, -1.052171227500000, -0.065384409888200 ] - [ -0.121188364944288, -0.069968135119637, -1.073112500000000 ]- # 17 (F) - [ -1.145221962500000, 0.080584300071090, 0.113249119943448 ] - [ 0.080584300630537, -1.052171227500000, -0.065384410111800 ] - [ 0.121188364944288, -0.069968134880363, -1.073112500000000 ]- # 18 (F) - [ -1.005645860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.191747330000000, 0.130768820000000 ] - [ -0.000000000000000, 0.139936270000000, -1.073112500000000 ]- # 19 (F) - [ -1.145221962500000, 0.080584300071090, 0.113249119943448 ] - [ 0.080584300630537, -1.052171227500000, -0.065384410111800 ] - [ 0.121188364944288, -0.069968134880363, -1.073112500000000 ]- # 20 (F) - [ -1.005645860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.191747330000000, -0.130768820000000 ] - [ 0.000000000000000, -0.139936270000000, -1.073112500000000 ]- # 21 (F) - [ -1.145221962500000, -0.080584300346670, -0.113249119943448 ] - [ -0.080584300354958, -1.052171227500000, -0.065384409888200 ] - [ -0.121188364944288, -0.069968135119637, -1.073112500000000 ]- # 22 (F) - [ -1.145221962500000, -0.080584300346670, 0.113249119943448 ] - [ -0.080584300354958, -1.052171227500000, 0.065384409888200 ] - [ 0.121188364944288, 0.069968135119637, -1.073112500000000 ]- # 23 (F) - [ -1.005645860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.191747330000000, -0.130768820000000 ] - [ 0.000000000000000, -0.139936270000000, -1.073112500000000 ]- # 24 (F) - [ -1.145221962500000, 0.080584300071090, -0.113249119943448 ] - [ 0.080584300630537, -1.052171227500000, 0.065384410111800 ] - [ -0.121188364944288, 0.069968134880363, -1.073112500000000 ]- # 25 (Rb) - [ 1.265384670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265384670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200940070000000 ]- # 26 (Rb) - [ 1.265384670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.265384670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200940070000000 ]- # 27 (Rb) - [ 1.252811570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.252811570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244820090000000 ]- # 28 (Rb) - [ 1.252811570000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252811570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244820090000000 ]- # 29 (Rb) - [ 1.252811570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.252811570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244820090000000 ]- # 30 (Rb) - [ 1.252811570000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.252811570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.244820090000000 ]dielectric_constant: - [ 2.197313200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.197313200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.189798110000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1019400900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0050718600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000462200000000, -0.0029015500000000, 0.0004714500000000 ] - [ 0.0000462200000000, 0.0029015500000000, -0.0004714500000000 ] - [ -0.0007251900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007084400000000, 0.0000000000000000, 0.0000000000000000 ] - 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