# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed99d689-2d59-414e-9dfd-3330b00feb74/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 RbMgH3 / P6_3/mmc (194) / materials id 23738](https://mdr.nims.go.jp/datasets/6de07ca9-a8c6-4c09-a310-d97d36991db5) ## 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: - [ 5.856670930000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.928335470000000, 5.072025810000000, 0.000000000000000 ] # b - 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symbol: Rb # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.905002640000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.905002640000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.905002640000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.905002640000000 ] mass: 85.467800 reduced_to: 117born_effective_charge:- # 1 (H) - [ -0.786818540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.917774510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036618160000000 ]- # 2 (H) - [ -0.885035517500000, -0.056705598335493, 0.000000000000000 ] - [ -0.056705598461740, -0.819557532500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036618160000000 ]- # 3 (H) - [ -0.885035517500000, 0.056705598529137, 0.000000000000000 ] - [ 0.056705598268096, -0.819557532500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036618160000000 ]- # 4 (H) - [ -0.885035517500000, 0.056705598529137, 0.000000000000000 ] - [ 0.056705598268096, -0.819557532500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036618160000000 ]- # 5 (H) - [ -0.885035517500000, -0.056705598335493, 0.000000000000000 ] - [ -0.056705598461740, -0.819557532500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036618160000000 ]- # 6 (H) - [ -0.786818540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.917774510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.036618160000000 ]- # 7 (H) - [ -1.073171410000000, -0.151672930000000, -0.173764300000000 ] - [ -0.151672930000000, -0.898034590000000, -0.100322870000000 ] - [ -0.175696740000000, -0.101438560000000, -0.939427260000000 ]- # 8 (H) - [ -0.810466184553581, -0.000000002797851, -0.000000003903848 ] - [ -0.000000002460172, -1.160739815446419, 0.200645732895743 ] - 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