# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6beae7c3-45cd-4547-ab9b-183319d6deaa/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 Na3BeAl(SiO4)2 / P2_12_12 (18) / materials id 556258](https://mdr.nims.go.jp/datasets/e383a95b-ba80-4895-97fe-4527b1f94dfa) ## 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_12_12" number: 18 Hall_symbol: "P 2 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.871456280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.203906850000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 14.407813700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.319974870000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.124233710000000, 0.143607045000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.624233710000000, 0.143607045000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.124233710000000, 0.643607045000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.624233710000000, 0.643607045000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.375766290000000, 0.356392955000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.875766290000000, 0.356392955000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.375766290000000, 0.856392955000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.875766290000000, 0.856392955000000, 0.323802230000000 ] mass: 22.989769 reduced_to: 5 - 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symbol: O # 108 coordinates: [ 0.648111275000000, 0.769659020000000, 0.105357060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.291132005000000, 0.081395240000000, 0.293217760000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.791132005000000, 0.081395240000000, 0.293217760000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.291132005000000, 0.581395240000000, 0.293217760000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.791132005000000, 0.581395240000000, 0.293217760000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.351888725000000, 0.230340980000000, 0.105357060000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.851888725000000, 0.230340980000000, 0.105357060000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.351888725000000, 0.730340980000000, 0.105357060000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.851888725000000, 0.730340980000000, 0.105357060000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.458867995000000, 0.331395240000000, 0.706782240000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.958867995000000, 0.331395240000000, 0.706782240000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.458867995000000, 0.831395240000000, 0.706782240000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.958867995000000, 0.831395240000000, 0.706782240000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Na) - [ 1.100442450000000, -0.055251520000000, 0.000339800000000 ] - [ -0.046504120000000, 1.059011900000000, -0.037637440000000 ] - [ 0.000380880000000, -0.057788370000000, 1.056848650000000 ]- # 2 (Na) - [ 1.100442450000000, -0.055251520000000, -0.000339800000000 ] - [ -0.046504120000000, 1.059011900000000, 0.037637440000000 ] - [ -0.000380880000000, 0.057788370000000, 1.056848650000000 ]- # 3 (Na) - [ 1.010274230000000, -0.005613510000000, 0.000000000000000 ] - [ -0.021023410000000, 1.050458580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.036900610000000 ]- # 4 (Na) - [ 1.010274230000000, 0.005613510000000, 0.000000000000000 ] - [ 0.021023410000000, 1.050458580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.036900610000000 ]- # 5 (Na) - [ 1.100442450000000, 0.055251520000000, -0.000339800000000 ] - [ 0.046504120000000, 1.059011900000000, -0.037637440000000 ] - [ -0.000380880000000, -0.057788370000000, 1.056848650000000 ]- # 6 (Na) - [ 1.100442450000000, 0.055251520000000, 0.000339800000000 ] - [ 0.046504120000000, 1.059011900000000, 0.037637440000000 ] - [ 0.000380880000000, 0.057788370000000, 1.056848650000000 ]- # 7 (Be) - [ 1.847485690000000, -0.181105830000000, 0.000000000000000 ] - [ 0.077174180000000, 1.943154550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.076417770000000 ]- # 8 (Be) - [ 1.847485690000000, 0.181105830000000, 0.000000000000000 ] - [ -0.077174180000000, 1.943154550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.076417770000000 ]- # 9 (Al) - [ 2.524805110000000, -0.309727220000000, 0.000000000000000 ] - [ 0.183516460000000, 2.661184060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.594233790000000 ]- # 10 (Al) - [ 2.524805110000000, 0.309727220000000, 0.000000000000000 ] - [ -0.183516460000000, 2.661184060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.594233790000000 ]- # 11 (Si) - [ 2.908219350000000, 0.037798250000000, 0.205092940000000 ] - [ 0.015789940000000, 2.893180090000000, 0.110647100000000 ] - [ -0.137930350000000, -0.031946960000000, 2.926051310000000 ]- # 12 (Si) - [ 2.908219350000000, -0.037798250000000, -0.205092940000000 ] - [ -0.015789940000000, 2.893180090000000, 0.110647100000000 ] - [ 0.137930350000000, -0.031946960000000, 2.926051310000000 ]- # 13 (Si) - [ 2.908219350000000, 0.037798250000000, -0.205092940000000 ] - [ 0.015789940000000, 2.893180090000000, -0.110647100000000 ] - [ 0.137930350000000, 0.031946960000000, 2.926051310000000 ]- # 14 (Si) - [ 2.908219350000000, -0.037798250000000, 0.205092940000000 ] - [ -0.015789940000000, 2.893180090000000, -0.110647100000000 ] - [ -0.137930350000000, 0.031946960000000, 2.926051310000000 ]- # 15 (O) - [ -1.784406930000000, 0.448702150000000, -0.372767390000000 ] - [ 0.400260030000000, -1.786787880000000, 0.495363660000000 ] - [ -0.398095460000000, 0.457000090000000, -1.542455250000000 ]- # 16 (O) - [ -1.539443900000000, -0.321013400000000, 0.488135580000000 ] - [ -0.349262310000000, -1.527049900000000, 0.456930970000000 ] - [ 0.433773010000000, 0.462357780000000, -1.972692780000000 ]- # 17 (O) - [ -1.620091200000000, -0.238934790000000, -0.481233320000000 ] - [ -0.297460060000000, -1.658212960000000, -0.496381990000000 ] - [ -0.385661400000000, -0.476351390000000, -1.802214530000000 ]- # 18 (O) - [ -1.620091200000000, -0.238934790000000, 0.481233320000000 ] - [ -0.297460060000000, -1.658212960000000, 0.496381990000000 ] - [ 0.385661400000000, 0.476351390000000, -1.802214530000000 ]- # 19 (O) - [ -1.756002290000000, -0.568340540000000, -0.203145520000000 ] - [ -0.513321500000000, -1.807539840000000, -0.338505910000000 ] - [ -0.281975390000000, -0.400497110000000, -1.519313480000000 ]- # 20 (O) - [ -1.784406930000000, -0.448702150000000, -0.372767390000000 ] - [ -0.400260030000000, -1.786787880000000, -0.495363660000000 ] - [ -0.398095460000000, -0.457000090000000, -1.542455250000000 ]- # 21 (O) - [ -1.784406930000000, 0.448702150000000, 0.372767390000000 ] - [ 0.400260030000000, -1.786787880000000, -0.495363660000000 ] - [ 0.398095460000000, -0.457000090000000, -1.542455250000000 ]- # 22 (O) - [ -1.539443900000000, 0.321013400000000, 0.488135580000000 ] - [ 0.349262310000000, -1.527049900000000, -0.456930970000000 ] - [ 0.433773010000000, -0.462357780000000, -1.972692780000000 ]- # 23 (O) - [ -1.756002290000000, 0.568340540000000, -0.203145520000000 ] - [ 0.513321500000000, -1.807539840000000, 0.338505910000000 ] - [ -0.281975390000000, 0.400497110000000, -1.519313480000000 ]- # 24 (O) - [ -1.539443900000000, 0.321013400000000, -0.488135580000000 ] - [ 0.349262310000000, -1.527049900000000, 0.456930970000000 ] - [ -0.433773010000000, 0.462357780000000, -1.972692780000000 ]- # 25 (O) - [ -1.784406930000000, -0.448702150000000, 0.372767390000000 ] - [ -0.400260030000000, -1.786787880000000, 0.495363660000000 ] - [ 0.398095460000000, 0.457000090000000, -1.542455250000000 ]- # 26 (O) - [ -1.539443900000000, -0.321013400000000, -0.488135580000000 ] - [ -0.349262310000000, -1.527049900000000, -0.456930970000000 ] - [ -0.433773010000000, -0.462357780000000, -1.972692780000000 ]- # 27 (O) - [ -1.620091200000000, 0.238934790000000, 0.481233320000000 ] - [ 0.297460060000000, -1.658212960000000, -0.496381990000000 ] - [ 0.385661400000000, -0.476351390000000, -1.802214530000000 ]- # 28 (O) - [ -1.756002290000000, -0.568340540000000, 0.203145520000000 ] - [ -0.513321500000000, -1.807539840000000, 0.338505910000000 ] - [ 0.281975390000000, 0.400497110000000, -1.519313480000000 ]- # 29 (O) - [ -1.620091200000000, 0.238934790000000, -0.481233320000000 ] - 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