# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95ce685b-5a61-4db4-93bd-b7eb6da9183d/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 Si(Sn3O4)2 / P6_3mc (186) / materials id 556100](https://mdr.nims.go.jp/datasets/b5b68fe3-72d2-4b55-aa1c-f5cff15571b3) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.263119520000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.631559760000000, 6.290046010000000, 0.000000000000000 ] # b - 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symbol: O # 117 coordinates: [ 0.094990870000000, 0.189981740000000, 0.918328200000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.594990870000000, 0.189981740000000, 0.918328200000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.094990870000000, 0.689981740000000, 0.918328200000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.594990870000000, 0.689981740000000, 0.918328200000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Si) - [ 4.125233440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.125233440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.783874420000000 ]- # 2 (Si) - [ 4.125233439999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.125233440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.783874420000000 ]- # 3 (Sn) - [ 2.867216520000000, 0.353970480000000, 0.547799660000000 ] - [ 0.353970480000000, 2.458486620000000, 0.316272280000000 ] - [ 0.350312930000000, 0.202253260000000, 2.892817150000000 ]- # 4 (Sn) - [ 3.142096680000000, -0.755078550000000, 0.855691350000000 ] - [ -0.755078550000000, 2.270207070000000, -0.494033630000000 ] - [ 0.625224130000000, -0.360973320000000, 3.100030010000000 ]- # 5 (Sn) - [ 3.142096678652718, 0.755078549567182, 0.855691348560844 ] - [ 0.755078551988524, 2.270207071347282, 0.494033632492691 ] - [ 0.625224130459026, 0.360973319204944, 3.100030010000000 ]- # 6 (Sn) - [ 2.867216522869771, -0.353970477775591, 0.547799658773244 ] - [ -0.353970478910682, 2.458486617130228, -0.316272282124805 ] - [ 0.350312926298639, -0.202253266410945, 2.892817150000000 ]- # 7 (Sn) - [ 2.867216522869771, -0.353970477775591, -0.547799658773244 ] - [ -0.353970478910682, 2.458486617130228, 0.316272282124805 ] - [ -0.350312926298639, 0.202253266410945, 2.892817150000000 ]- # 8 (Sn) - [ 3.142096680000000, -0.755078550000000, -0.855691350000000 ] - [ -0.755078550000000, 2.270207070000000, 0.494033630000000 ] - [ -0.625224130000000, 0.360973320000000, 3.100030010000000 ]- # 9 (Sn) - [ 2.867216520000000, 0.353970480000000, -0.547799660000000 ] - [ 0.353970480000000, 2.458486620000000, -0.316272280000000 ] - [ -0.350312930000000, -0.202253260000000, 2.892817150000000 ]- # 10 (Sn) - [ 1.834262266347281, -0.000000001383189, 0.000000001439156 ] - [ -0.000000000172518, 3.578041483652719, -0.988067262492691 ] - [ -0.000000000459026, -0.721946639204944, 3.100030010000000 ]- # 11 (Sn) - [ 1.834262266347281, -0.000000001383189, -0.000000001439156 ] - [ -0.000000000172518, 3.578041483652719, 0.988067262492691 ] - [ 0.000000000459026, 0.721946639204944, 3.100030010000000 ]- # 12 (Sn) - [ 3.142096678652718, 0.755078549567182, -0.855691348560844 ] - [ 0.755078551988524, 2.270207071347282, -0.494033632492691 ] - [ -0.625224130459026, -0.360973319204944, 3.100030010000000 ]- # 13 (Sn) - [ 2.254121667130228, -0.000000001373090, 0.000000001226756 ] - [ -0.000000001940636, 3.071581472869772, 0.632544562124805 ] - [ 0.000000003701361, 0.404506526410945, 2.892817150000000 ]- # 14 (Sn) - [ 2.254121667130228, -0.000000001373090, -0.000000001226756 ] - [ -0.000000001940636, 3.071581472869772, -0.632544562124805 ] - [ -0.000000003701361, -0.404506526410945, 2.892817150000000 ]- # 15 (O) - [ -1.420210690000000, 1.054532440000000, 0.256543730000000 ] - [ 1.054532430000000, -2.637879860000000, 0.148115590000000 ] - [ 0.679933240000000, 0.392559640000000, -2.948387900000000 ]- # 16 (O) - [ -2.189103910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.364755130000000, -0.254403860000000 ] - [ -0.000000000000000, -0.274159740000000, -2.640656010000000 ]- # 17 (O) - [ -3.317732950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.317732950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.536295450000000 ]- # 18 (O) - [ -3.070842324999999, -0.509071910846968, 0.220320205404192 ] - [ -0.509071911663199, -2.483016715000000, 0.127201930000000 ] - [ 0.237429299725280, 0.137079870000000, -2.640656010000000 ]- # 19 (O) - [ -1.420210689675337, -1.054532428121750, 0.256543728533687 ] - [ -1.054532441503363, -2.637879860324662, -0.148115592539729 ] - [ 0.679933241013020, -0.392559638245398, -2.948387900000000 ]- # 20 (O) - [ -3.070842324999999, -0.509071910846968, -0.220320205404192 ] - [ -0.509071911663199, -2.483016715000000, -0.127201930000000 ] - [ -0.237429299725280, -0.137079870000000, -2.640656010000000 ]- # 21 (O) - [ -3.317732949999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.317732950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.536295450000000 ]- # 22 (O) - [ -3.246714445324662, 0.000000005657959, -0.000000001466313 ] - [ -0.000000006032847, -0.811376104675338, -0.296231182539729 ] - [ 0.000000001013020, -0.785119278245398, -2.948387900000000 ]- # 23 (O) - [ -1.420210690000000, 1.054532440000000, -0.256543730000000 ] - [ 1.054532430000000, -2.637879860000000, -0.148115590000000 ] - [ -0.679933240000000, -0.392559640000000, -2.948387900000000 ]- # 24 (O) - [ -2.496586440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.496586440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.458988740000000 ]- # 25 (O) - [ -2.496586440000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.496586440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.458988740000000 ]- # 26 (O) - [ -3.070842324999999, 0.509071910846968, 0.220320205404192 ] - [ 0.509071911663199, -2.483016715000000, -0.127201930000000 ] - [ 0.237429299725280, -0.137079870000000, -2.640656010000000 ]- # 27 (O) - [ -1.420210689675337, -1.054532428121750, -0.256543728533687 ] - [ -1.054532441503363, -2.637879860324662, 0.148115592539729 ] - [ -0.679933241013020, 0.392559638245398, -2.948387900000000 ]- # 28 (O) - [ -2.189103910000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -3.364755130000000, 0.254403860000000 ] - [ 0.000000000000000, 0.274159740000000, -2.640656010000000 ]- # 29 (O) - 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