# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/190ab8b0-37f6-4850-bcfd-e889e6de30da/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 BaSi3SnO9 / P-6c2 (188) / materials id 18502](https://mdr.nims.go.jp/datasets/80bea963-778b-4ea3-bbd0-6f8fa3ecd9aa) ## 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: "P-6c2" number: 188 Hall_symbol: "P -6c 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.757854600000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.378927300000000, 5.852473760000000, 0.000000000000000 ] # b - 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symbol: O # 66 coordinates: [ 0.993417990000000, 0.122951270000000, 0.886188220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.493417990000000, 0.622951270000000, 0.886188220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.993417990000000, 0.622951270000000, 0.886188220000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.377048730000000, 0.370466720000000, 0.613811780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.877048730000000, 0.370466720000000, 0.613811780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.377048730000000, 0.870466720000000, 0.613811780000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.877048730000000, 0.870466720000000, 0.613811780000000 ] mass: 15.999400 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.308535440000000, 0.443140125000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.808535440000000, 0.443140125000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.308535440000000, 0.943140125000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.808535440000000, 0.943140125000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.134604685000000, 0.191464560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.634604685000000, 0.191464560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.134604685000000, 0.691464560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.634604685000000, 0.691464560000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.056859875000000, 0.365395315000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 82 coordinates: [ 0.556859875000000, 0.365395315000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 83 coordinates: [ 0.056859875000000, 0.865395315000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 84 coordinates: [ 0.556859875000000, 0.865395315000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 81 - symbol: Si # 85 coordinates: [ 0.134604685000000, 0.443140125000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 86 coordinates: [ 0.634604685000000, 0.443140125000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 87 coordinates: [ 0.134604685000000, 0.943140125000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 88 coordinates: [ 0.634604685000000, 0.943140125000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 85 - symbol: Si # 89 coordinates: [ 0.308535440000000, 0.365395315000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 90 coordinates: [ 0.808535440000000, 0.365395315000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 91 coordinates: [ 0.308535440000000, 0.865395315000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 92 coordinates: [ 0.808535440000000, 0.865395315000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 89 - symbol: Si # 93 coordinates: [ 0.056859875000000, 0.191464560000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 94 coordinates: [ 0.556859875000000, 0.191464560000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 95 coordinates: [ 0.056859875000000, 0.691464560000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Si # 96 coordinates: [ 0.556859875000000, 0.691464560000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 93 - symbol: Sn # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.639214820000000, 0.129283350000000, 0.657415140000000 ] - [ 0.213843990000000, -1.736168550000000, -0.235519390000000 ] - [ 0.623323660000000, -0.138385050000000, -2.152997510000000 ]- # 2 (O) - [ -1.563351620905261, 0.170044351667550, -0.124741795130235 ] - [ 0.085483711532682, -1.812031749094739, -0.687097906944240 ] - [ -0.191816861223019, -0.609006649461506, -2.152997510000000 ]- # 3 (O) - [ -1.860508614094739, -0.086079958476977, -0.532673344869765 ] - [ -0.001519318379941, -1.514874755905261, -0.451578516944240 ] - [ -0.431506798776980, -0.470621599461506, -2.152997510000000 ]- # 4 (O) - [ -1.563351620905261, -0.170044351667550, -0.124741795130235 ] - [ -0.085483711532682, -1.812031749094739, 0.687097906944240 ] - [ -0.191816861223019, 0.609006649461506, -2.152997510000000 ]- # 5 (O) - [ -1.860508614094739, -0.086079958476977, 0.532673344869765 ] - [ -0.001519318379941, -1.514874755905261, 0.451578516944240 ] - [ 0.431506798776980, 0.470621599461506, -2.152997510000000 ]- # 6 (O) - [ -1.563351620905261, -0.170044351667550, 0.124741795130235 ] - [ -0.085483711532682, -1.812031749094739, -0.687097906944240 ] - [ 0.191816861223019, -0.609006649461506, -2.152997510000000 ]- # 7 (O) - [ -1.639214820000000, 0.129283350000000, -0.657415140000000 ] - [ 0.213843990000000, -1.736168550000000, 0.235519390000000 ] - [ -0.623323660000000, 0.138385050000000, -2.152997510000000 ]- # 8 (O) - [ -1.639214820000000, -0.129283350000000, -0.657415140000000 ] - [ -0.213843990000000, -1.736168550000000, -0.235519390000000 ] - [ -0.623323660000000, -0.138385050000000, -2.152997510000000 ]- # 9 (O) - [ -1.860508614094739, 0.086079958476977, 0.532673344869765 ] - [ 0.001519318379941, -1.514874755905261, -0.451578516944240 ] - [ 0.431506798776980, -0.470621599461506, -2.152997510000000 ]- # 10 (O) - [ -1.860508614094739, 0.086079958476977, -0.532673344869765 ] - [ 0.001519318379941, -1.514874755905261, 0.451578516944240 ] - [ -0.431506798776980, 0.470621599461506, -2.152997510000000 ]- # 11 (O) - [ -2.166998030000000, -0.729084690000000, 0.000000000000000 ] - [ -0.823787130000000, -2.069796470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.095826870000000 ]- # 12 (O) - [ -2.766510082479726, 0.477658685411601, 0.000000000000000 ] - [ 0.382956244867879, -1.470284417520273, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.095826870000000 ]- # 13 (O) - [ -1.421683637520273, 0.393479665145159, 0.000000000000000 ] - [ 0.298777224639366, -2.815110862479727, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.095826870000000 ]- # 14 (O) - 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[ 3.190990180000000, 0.593552350000000, 0.000000000000000 ] - [ 0.275569610000000, 3.242384790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.192056120000001 ]- # 20 (Si) - [ 2.853195289357558, -0.080543639036933, 0.000000000000000 ] - [ -0.398526378733205, 3.580179680642441, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.192056120000001 ]- # 21 (Si) - [ 3.605876985642442, -0.036034601149312, 0.000000000000000 ] - [ -0.354017340865639, 2.827497984357558, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.192056120000001 ]- # 22 (Si) - [ 3.190990180000000, -0.593552350000000, 0.000000000000000 ] - [ -0.275569610000000, 3.242384790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.192056120000001 ]- # 23 (Si) - [ 3.605876985642442, 0.036034601149312, 0.000000000000000 ] - [ 0.354017340865639, 2.827497984357558, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.192056120000001 ]- # 24 (Si) - [ 2.853195289357558, 0.080543639036933, 0.000000000000000 ] - [ 0.398526378733206, 3.580179680642442, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.192056120000001 ]- # 25 (Sn) - [ 3.876190350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.876190350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.336110830000000 ]- # 26 (Sn) - [ 3.876190349999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.876190350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.336110830000000 ]- # 27 (Ba) - [ 2.955089070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.955089070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.293186470000000 ]- # 28 (Ba) - [ 2.955089070000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.955089070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.293186470000000 ]dielectric_constant: - [ 2.945802510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.945802510000000, 0.000000000000000 ] - 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