# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5f2d8bc-61a8-4e72-8f56-eb5277b9051c/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 Ga3NO3 / Pm (6) / materials id 778064](https://mdr.nims.go.jp/datasets/21fe82b3-ca44-4ee6-be97-73108808561b) ## 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: "Pm" number: 6 Hall_symbol: "P -2y"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.001839260000001, 0.000000000000000, -0.008005580000000 ] # a - [ 0.000000000000000, 6.343779980000000, 0.000000000000000 ] # b - 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symbol: O # 94 coordinates: [ 0.835052285000000, 0.125116160000000, 0.642914980000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.335052285000000, 0.625116160000000, 0.642914980000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.835052285000000, 0.625116160000000, 0.642914980000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.147703005000000, 0.000000000000000, 0.323295250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.647703005000000, 0.000000000000000, 0.323295250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.147703005000000, 0.500000000000000, 0.323295250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.647703005000000, 0.500000000000000, 0.323295250000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.012292535000000, 0.250000000000000, 0.707799880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.512292535000000, 0.250000000000000, 0.707799880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.012292535000000, 0.750000000000000, 0.707799880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.512292535000000, 0.750000000000000, 0.707799880000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.166707585000000, 0.374396885000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.666707585000000, 0.374396885000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.166707585000000, 0.874396885000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.666707585000000, 0.874396885000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166707585000000, 0.125603115000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.666707585000000, 0.125603115000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.166707585000000, 0.625603115000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.666707585000000, 0.625603115000000, 0.668453660000000 ] mass: 15.999400 reduced_to: 109born_effective_charge:- # 1 (Ga) - [ 2.961193380000000, 0.000000000000000, -0.191346070000000 ] - [ 0.000000000000000, 2.948366110000000, 0.000000000000000 ] - [ -0.155320680000000, 0.000000000000000, 2.954567750000000 ]- # 2 (Ga) - [ 2.904298160000000, 0.000000000000000, -0.336054870000000 ] - [ 0.000000000000000, 2.860897580000000, 0.000000000000000 ] - [ -0.297725790000000, 0.000000000000000, 2.746568180000000 ]- # 3 (Ga) - [ 2.453460100000000, 0.000000000000000, 0.173062280000000 ] - [ 0.000000000000000, 2.891511750000000, 0.000000000000000 ] - [ -0.020948730000000, 0.000000000000000, 2.986779600000000 ]- # 4 (Ga) - [ 2.665512640000000, 0.000000000000000, 0.149339660000000 ] - [ 0.000000000000000, 2.862880530000000, 0.000000000000000 ] - [ 0.047168750000000, 0.000000000000000, 2.831833750000000 ]- # 5 (Ga) - [ 2.947171920000000, 0.000000000000000, 0.113819500000000 ] - [ 0.000000000000000, 2.844856930000000, 0.000000000000000 ] - [ 0.042930560000000, 0.000000000000000, 2.780926330000000 ]- # 6 (Ga) - [ 3.076999550000000, 0.000000000000000, 0.164550790000000 ] - [ 0.000000000000000, 2.950840270000000, 0.000000000000000 ] - [ 0.017497460000000, 0.000000000000000, 2.935085010000000 ]- # 7 (Ga) - [ 2.886332900000000, 0.075652870000000, -0.029162260000000 ] - [ 0.116439620000000, 2.903793090000000, -0.038055780000000 ] - [ 0.126888140000000, -0.001700740000000, 2.728193080000000 ]- # 8 (Ga) - [ 2.886332900000000, -0.075652870000000, -0.029162260000000 ] - [ -0.116439620000000, 2.903793090000000, 0.038055780000000 ] - [ 0.126888140000000, 0.001700740000000, 2.728193080000000 ]- # 9 (Ga) - [ 2.733383100000000, 0.028999380000000, 0.113151110000000 ] - [ 0.082187750000000, 2.910426890000000, 0.032090530000000 ] - [ 0.114667630000000, 0.052566150000000, 2.810983710000000 ]- # 10 (Ga) - [ 2.733383100000000, -0.028999380000000, 0.113151110000000 ] - [ -0.082187750000000, 2.910426890000000, -0.032090530000000 ] - 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