# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8c21d6e-4caa-4d93-8f19-566ddb1a9203/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 Cs2Zr(SiO3)3 / P6_3/m (176) / materials id 6694](https://mdr.nims.go.jp/datasets/3b8643f7-ce99-4f1e-8f64-4ce269a844b5) ## 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_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.208197180000000, 0.000000020000000, 0.000000000000000 ] # a - [ -3.604098620000000, 6.242481870000000, 0.000000000000000 ] # b - 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symbol: Cs # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.561784460000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.061784460000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.061784460000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.061784460000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.061784460000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.438215540000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.438215540000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.438215540000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.438215540000000 ] mass: 132.905452 reduced_to: 113 - symbol: Cs # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.938215540000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.938215540000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.938215540000000 ] mass: 132.905452 reduced_to: 117 - symbol: Cs # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.938215540000000 ] mass: 132.905452 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.317144690000000, -0.201598980000000, 0.091608800000000 ] - [ -0.239206930000000, -2.486105800000000, 1.021761470000000 ] - [ 0.148828090000000, 1.105665100000000, -2.520551180000000 ]- # 2 (O) - [ -2.384740080673752, -0.377169554169220, 0.930675790407166 ] - [ -0.414777508133051, -1.418510409326248, 0.431545188871403 ] - [ 1.031948108922274, 0.423943641181432, -2.520551180000000 ]- # 3 (O) - [ -2.002990964440829, 0.635180463493218, -0.839066990407166 ] - [ 0.597572508928929, -1.800259525559170, 0.590216281128597 ] - [ -0.883120018922274, 0.681721458818568, -2.520551180000000 ]- # 4 (O) - [ -2.002990964440829, 0.635180463493218, 0.839066990407166 ] - [ 0.597572508928929, -1.800259525559170, -0.590216281128597 ] - [ 0.883120018922274, -0.681721458818568, -2.520551180000000 ]- # 5 (O) - [ -2.384740080673752, -0.377169554169220, -0.930675790407166 ] - [ -0.414777508133051, -1.418510409326248, -0.431545188871403 ] - [ -1.031948108922274, -0.423943641181432, -2.520551180000000 ]- # 6 (O) - [ -1.317144690000000, -0.201598980000000, -0.091608800000000 ] - [ -0.239206930000000, -2.486105800000000, -1.021761470000000 ] - [ -0.148828090000000, -1.105665100000000, -2.520551180000000 ]- # 7 (O) - [ -1.317144690000000, -0.201598980000000, 0.091608800000000 ] - [ -0.239206930000000, -2.486105800000000, 1.021761470000000 ] - [ 0.148828090000000, 1.105665100000000, -2.520551180000000 ]- # 8 (O) - [ -2.384740080673752, -0.377169554169220, 0.930675790407166 ] - [ -0.414777508133051, -1.418510409326248, 0.431545188871403 ] - [ 1.031948108922274, 0.423943641181432, -2.520551180000000 ]- # 9 (O) - [ -2.002990964440829, 0.635180463493218, -0.839066990407166 ] - [ 0.597572508928929, -1.800259525559170, 0.590216281128597 ] - [ -0.883120018922274, 0.681721458818568, -2.520551180000000 ]- # 10 (O) - [ -2.002990964440829, 0.635180463493218, 0.839066990407166 ] - [ 0.597572508928929, -1.800259525559170, -0.590216281128597 ] - [ 0.883120018922274, -0.681721458818568, -2.520551180000000 ]- # 11 (O) - [ -2.384740080673752, -0.377169554169220, -0.930675790407166 ] - [ -0.414777508133051, -1.418510409326248, -0.431545188871403 ] - [ -1.031948108922274, -0.423943641181432, -2.520551180000000 ]- # 12 (O) - [ -1.317144690000000, -0.201598980000000, -0.091608800000000 ] - [ -0.239206930000000, -2.486105800000000, -1.021761470000000 ] - [ -0.148828090000000, -1.105665100000000, -2.520551180000000 ]- # 13 (O) - [ -2.072293920000000, 0.680233590000000, 0.000000000000000 ] - [ 0.854041860000000, -2.340848920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348780640000000 ]- # 14 (O) - [ -1.609349411603860, -0.586760725928800, 0.000000000000000 ] - [ -0.412952451355802, -2.803793428396141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348780640000000 ]- # 15 (O) - [ -2.938070927866591, -0.354185270975245, 0.000000000000000 ] - [ -0.180377002294168, -1.475071912133409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348780640000000 ]- # 16 (O) - [ -2.938070927866591, -0.354185270975245, 0.000000000000000 ] - [ -0.180377002294168, -1.475071912133409, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348780640000000 ]- # 17 (O) - [ -1.609349411603860, -0.586760725928800, 0.000000000000000 ] - [ -0.412952451355802, -2.803793428396141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.348780640000000 ]- # 18 (O) - 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[ 0.329187970641727, 3.182929234843761, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.674540290000000 ]- # 24 (Si) - [ 2.816531010000000, 0.035297190000000, 0.000000000000000 ] - [ -0.305432370000000, 3.814236050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.674540290000000 ]- # 25 (Zr) - [ 5.100799860000000, -0.350368530000000, 0.000000000000000 ] - [ 0.350368540000000, 5.100799860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.774880430000000 ]- # 26 (Zr) - [ 5.100799865720003, -0.350368537442090, 0.000000000000000 ] - [ 0.350368532557910, 5.100799854279997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.774880430000000 ]- # 27 (Cs) - [ 1.491257650000000, -0.006418630000000, 0.000000000000000 ] - [ 0.006418640000000, 1.491257650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.185573870000000 ]- # 28 (Cs) - [ 1.491257654355589, -0.006418637498939, 0.000000000000000 ] - [ 0.006418632501061, 1.491257645644411, 0.000000000000000 ] - 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