# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f1cd2b7-3754-4838-88de-358be74b39e5/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 Na2TeO3 / P2_1/c (14) / materials id 541619](https://mdr.nims.go.jp/datasets/47ac43ad-cf3c-4333-9136-021c2c04e07e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.911710670000000, 0.000000000000000, -0.017064420000000 ] # a - [ 0.000000000000000, 10.233589380000000, 0.000000000000000 ] # b - 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symbol: O # 120 coordinates: [ 0.917924800000000, 0.938470360000000, 0.583361220000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 121 coordinates: [ 0.215435253333333, 0.907171080000000, 0.320311355000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.548768586666667, 0.907171080000000, 0.320311355000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.882101920000000, 0.907171080000000, 0.320311355000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.215435253333333, 0.907171080000000, 0.820311355000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.548768586666667, 0.907171080000000, 0.820311355000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.882101920000000, 0.907171080000000, 0.820311355000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.117898080000000, 0.407171080000000, 0.429688645000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 128 coordinates: [ 0.451231413333333, 0.407171080000000, 0.429688645000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 129 coordinates: [ 0.784564746666667, 0.407171080000000, 0.429688645000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.117898080000000, 0.407171080000000, 0.929688645000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.451231413333333, 0.407171080000000, 0.929688645000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.784564746666667, 0.407171080000000, 0.929688645000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.117898080000000, 0.092828920000000, 0.179688645000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.451231413333333, 0.092828920000000, 0.179688645000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.784564746666667, 0.092828920000000, 0.179688645000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.117898080000000, 0.092828920000000, 0.679688645000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.451231413333333, 0.092828920000000, 0.679688645000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 138 coordinates: [ 0.784564746666667, 0.092828920000000, 0.679688645000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.215435253333333, 0.592828920000000, 0.070311355000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.548768586666667, 0.592828920000000, 0.070311355000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 141 coordinates: [ 0.882101920000000, 0.592828920000000, 0.070311355000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 142 coordinates: [ 0.215435253333333, 0.592828920000000, 0.570311355000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 143 coordinates: [ 0.548768586666667, 0.592828920000000, 0.570311355000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 144 coordinates: [ 0.882101920000000, 0.592828920000000, 0.570311355000000 ] mass: 15.999400 reduced_to: 139born_effective_charge:- # 1 (Te) - [ 3.058586400000000, 0.133184200000000, -0.675182390000000 ] - [ 0.439451100000000, 3.380027690000000, -0.130596230000000 ] - [ -0.687442610000000, -0.162456580000000, 3.131517080000000 ]- # 2 (Te) - [ 3.058586400000000, -0.133184200000000, -0.675182390000000 ] - [ -0.439451100000000, 3.380027690000000, 0.130596230000000 ] - [ -0.687442610000000, 0.162456580000000, 3.131517080000000 ]- # 3 (Te) - [ 3.058586400000000, 0.133184200000000, -0.675182390000000 ] - [ 0.439451100000000, 3.380027690000000, -0.130596230000000 ] - [ -0.687442610000000, -0.162456580000000, 3.131517080000000 ]- # 4 (Te) - [ 3.058586400000000, -0.133184200000000, -0.675182390000000 ] - [ -0.439451100000000, 3.380027690000000, 0.130596230000000 ] - [ -0.687442610000000, 0.162456580000000, 3.131517080000000 ]- # 5 (Na) - [ 1.023462560000000, -0.015791420000000, 0.003623540000000 ] - [ -0.003488490000000, 0.951432940000000, 0.037387690000000 ] - [ -0.005198570000000, -0.098398090000000, 1.183582810000000 ]- # 6 (Na) - [ 1.023462560000000, 0.015791420000000, 0.003623540000000 ] - [ 0.003488490000000, 0.951432940000000, -0.037387690000000 ] - [ -0.005198570000000, 0.098398090000000, 1.183582810000000 ]- # 7 (Na) - [ 1.023462560000000, -0.015791420000000, 0.003623540000000 ] - [ -0.003488490000000, 0.951432940000000, 0.037387690000000 ] - [ -0.005198570000000, -0.098398090000000, 1.183582810000000 ]- # 8 (Na) - [ 1.023462560000000, 0.015791420000000, 0.003623540000000 ] - [ 0.003488490000000, 0.951432940000000, -0.037387690000000 ] - [ -0.005198570000000, 0.098398090000000, 1.183582810000000 ]- # 9 (Na) - [ 1.129834200000000, -0.017023190000000, 0.013519230000000 ] - [ -0.023804230000000, 1.290282080000000, 0.034177100000000 ] - [ 0.020971660000000, -0.047028290000000, 1.037334700000000 ]- # 10 (Na) - [ 1.129834200000000, 0.017023190000000, 0.013519230000000 ] - [ 0.023804230000000, 1.290282080000000, -0.034177100000000 ] - [ 0.020971660000000, 0.047028290000000, 1.037334700000000 ]- # 11 (Na) - [ 1.129834200000000, -0.017023190000000, 0.013519230000000 ] - [ -0.023804230000000, 1.290282080000000, 0.034177100000000 ] - [ 0.020971660000000, -0.047028290000000, 1.037334700000000 ]- # 12 (Na) - [ 1.129834200000000, 0.017023190000000, 0.013519230000000 ] - [ 0.023804230000000, 1.290282080000000, -0.034177100000000 ] - [ 0.020971660000000, 0.047028290000000, 1.037334700000000 ]- # 13 (O) - [ -1.124130260000000, -0.345814410000000, 0.331304580000000 ] - [ -0.090420810000000, -2.288567790000000, 1.179261910000000 ] - [ 0.041574970000000, 0.939607420000000, -2.122027890000000 ]- # 14 (O) - [ -1.124130260000000, 0.345814410000000, 0.331304580000000 ] - [ 0.090420810000000, -2.288567790000000, -1.179261910000000 ] - [ 0.041574970000000, -0.939607420000000, -2.122027890000000 ]- # 15 (O) - [ -1.124130260000000, -0.345814410000000, 0.331304580000000 ] - [ -0.090420810000000, -2.288567790000000, 1.179261910000000 ] - [ 0.041574970000000, 0.939607420000000, -2.122027890000000 ]- # 16 (O) - [ -1.124130260000000, 0.345814410000000, 0.331304580000000 ] - [ 0.090420810000000, -2.288567790000000, -1.179261910000000 ] - [ 0.041574970000000, -0.939607420000000, -2.122027890000000 ]- # 17 (O) - [ -1.140400770000000, -0.301316770000000, 0.256503600000000 ] - [ 0.068109440000000, -1.976943520000000, 0.820234250000000 ] - [ -0.058088740000000, 0.618925170000000, -1.778488270000000 ]- # 18 (O) - [ -1.140400770000000, 0.301316770000000, 0.256503600000000 ] - [ -0.068109440000000, -1.976943520000000, -0.820234250000000 ] - [ -0.058088740000000, -0.618925170000000, -1.778488270000000 ]- # 19 (O) - [ -1.140400770000000, -0.301316770000000, 0.256503600000000 ] - [ 0.068109440000000, -1.976943520000000, 0.820234250000000 ] - [ -0.058088740000000, 0.618925170000000, -1.778488270000000 ]- # 20 (O) - [ -1.140400770000000, 0.301316770000000, 0.256503600000000 ] - [ -0.068109440000000, -1.976943520000000, -0.820234250000000 ] - [ -0.058088740000000, -0.618925170000000, -1.778488270000000 ]- # 21 (O) - [ -2.947352140000000, -0.108302440000000, 0.070231450000000 ] - [ -0.274619280000000, -1.356231400000000, 0.348772750000000 ] - [ 0.688183300000000, 0.340526770000000, -1.451918450000000 ]- # 22 (O) - [ -2.947352140000000, 0.108302440000000, 0.070231450000000 ] - [ 0.274619280000000, -1.356231400000000, -0.348772750000000 ] - [ 0.688183300000000, -0.340526770000000, -1.451918450000000 ]- # 23 (O) - [ -2.947352140000000, -0.108302440000000, 0.070231450000000 ] - [ -0.274619280000000, -1.356231400000000, 0.348772750000000 ] - [ 0.688183300000000, 0.340526770000000, -1.451918450000000 ]- # 24 (O) - [ -2.947352140000000, 0.108302440000000, 0.070231450000000 ] - [ 0.274619280000000, -1.356231400000000, -0.348772750000000 ] - [ 0.688183300000000, -0.340526770000000, -1.451918450000000 ]dielectric_constant: - [ 3.771044190000000, 0.000000000000000, -0.271360690000000 ] - [ 0.000000000000000, 3.750664450000000, 0.000000000000000 ] - [ -0.271361320000000, 0.000000000000000, 3.617250590000000 ]displacements:- atom: 1 displacement: [ 0.0099999396491233, 0.0000000000000000, -0.0000347421054724 ] forces: - [ -0.3405680800000000, -0.0007069800000000, 0.0240806900000000 ] - [ -0.0206245500000000, -0.0023210700000000, 0.0145943100000000 ] - [ -0.0207199200000000, -0.0030302400000000, 0.0130138200000000 ] - 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