# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64b052f7-6995-474d-bb8b-e35775fa5961/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 Na3B5(HO5)2 / Pca2_1 (29) / materials id 722369](https://mdr.nims.go.jp/datasets/672acb9d-956f-456a-9d5c-a103c222bdc5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pca2_1" number: 29 Hall_symbol: "P 2c -2ac"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 11.243468979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.060353300000000, 0.000000000000000 ] # b - 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symbol: O # 80 coordinates: [ 0.298222810000000, 0.504174930000000, 0.253305060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.088940521984702, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.165006881694505, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.090097550410771 ] # c*unit_cell: lattice: - [ 11.243468979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.060353300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.099080890000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.860767380000000, 0.907508120000000, 0.248835180000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.139232620000000, 0.092491880000000, 0.748835180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.639232620000000, 0.907508120000000, 0.748835180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.360767380000000, 0.092491880000000, 0.248835180000000 ] mass: 22.989769 reduced_to: 4 - 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symbol: B # 32 coordinates: [ 0.541385310000000, 0.330156660000000, 0.496831680000000 ] mass: 10.811000 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.818889880000000, 0.398581840000000, 0.180495140000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.181110120000000, 0.601418160000000, 0.680495140000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.681110120000000, 0.398581840000000, 0.680495140000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.318889880000000, 0.601418160000000, 0.180495140000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.820398890000000, 0.407740820000000, 0.326569910000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.179601110000000, 0.592259180000000, 0.826569910000000 ] mass: 1.007940 reduced_to: 38 - symbol: H # 39 coordinates: [ 0.679601110000000, 0.407740820000000, 0.826569910000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.320398890000000, 0.592259180000000, 0.326569910000000 ] mass: 1.007940 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.209744510000000, 0.001647600000000, 0.406444330000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.790255490000000, 0.998352400000000, 0.906444330000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.290255490000000, 0.001647600000000, 0.906444330000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.709744510000000, 0.998352400000000, 0.406444330000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.289649670000000, 0.004763570000000, 0.608005610000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.710350330000000, 0.995236430000000, 0.108005610000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.210350330000000, 0.004763570000000, 0.108005610000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.789649670000000, 0.995236430000000, 0.608005610000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.153921330000000, 0.722259680000000, 0.556493580000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.846078670000000, 0.277740320000000, 0.056493580000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.346078670000000, 0.722259680000000, 0.056493580000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.653921330000000, 0.277740320000000, 0.556493580000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.346016190000000, 0.716086230000000, 0.463277260000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.653983810000000, 0.283913770000000, 0.963277260000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.153983810000000, 0.716086230000000, 0.963277260000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.846016190000000, 0.283913770000000, 0.463277260000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.543771370000000, 0.572394360000000, 0.470337390000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.456228630000000, 0.427605640000000, 0.970337390000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.956228630000000, 0.572394360000000, 0.970337390000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.043771370000000, 0.427605640000000, 0.470337390000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.494799630000000, 0.886050690000000, 0.586554820000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.505200370000000, 0.113949310000000, 0.086554820000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.005200370000000, 0.886050690000000, 0.086554820000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.994799630000000, 0.113949310000000, 0.586554820000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.065508680000000, 0.099052840000000, 0.258065640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.934491320000000, 0.900947160000000, 0.758065640000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.434491320000000, 0.099052840000000, 0.758065640000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.565508680000000, 0.900947160000000, 0.258065640000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.032956370000000, 0.784517260000000, 0.377570850000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.967043630000000, 0.215482740000000, 0.877570850000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.467043630000000, 0.784517260000000, 0.877570850000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.532956370000000, 0.215482740000000, 0.377570850000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.938613060000000, 0.719290540000000, 0.570095240000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.061386940000000, 0.280709460000000, 0.070095240000000 ] mass: 15.999400 reduced_to: 74 - symbol: O # 75 coordinates: [ 0.561386940000000, 0.719290540000000, 0.070095240000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.438613060000000, 0.280709460000000, 0.570095240000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.798222810000000, 0.495825070000000, 0.253305060000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.201777190000000, 0.504174930000000, 0.753305060000000 ] mass: 15.999400 reduced_to: 78 - symbol: O # 79 coordinates: [ 0.701777190000000, 0.495825070000000, 0.753305060000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.298222810000000, 0.504174930000000, 0.253305060000000 ] mass: 15.999400 reduced_to: 80supercell: lattice: - [ 11.243468979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.060353300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.099080890000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.860767380000000, 0.907508120000000, 0.248835180000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.139232620000000, 0.092491880000000, 0.748835180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.639232620000000, 0.907508120000000, 0.748835180000000 ] mass: 22.989769 reduced_to: 3 - 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