# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6121358-009d-4f1d-8b03-b328193ecb4c/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 SbO2 / Pna2_1 (33) / materials id 230](https://mdr.nims.go.jp/datasets/ef5f69df-e470-414f-bbd6-74260a9dbe5c) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.470629930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.840391490000000, 0.000000000000000 ] # b - 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symbol: Sb # 126 coordinates: [ 0.935384590000000, 0.833896893333333, 0.746977990000000 ] mass: 121.760000 reduced_to: 121 - symbol: Sb # 127 coordinates: [ 0.064615410000000, 0.166103106666667, 0.246977990000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 128 coordinates: [ 0.564615410000000, 0.166103106666667, 0.246977990000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 129 coordinates: [ 0.064615410000000, 0.499436440000000, 0.246977990000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 130 coordinates: [ 0.564615410000000, 0.499436440000000, 0.246977990000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 131 coordinates: [ 0.064615410000000, 0.832769773333333, 0.246977990000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 132 coordinates: [ 0.564615410000000, 0.832769773333333, 0.246977990000000 ] mass: 121.760000 reduced_to: 127 - symbol: Sb # 133 coordinates: [ 0.185384590000000, 0.332769773333333, 0.746977990000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 134 coordinates: [ 0.685384590000000, 0.332769773333333, 0.746977990000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 135 coordinates: [ 0.185384590000000, 0.666103106666667, 0.746977990000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 136 coordinates: [ 0.685384590000000, 0.666103106666667, 0.746977990000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 137 coordinates: [ 0.185384590000000, 0.999436440000000, 0.746977990000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 138 coordinates: [ 0.685384590000000, 0.999436440000000, 0.746977990000000 ] mass: 121.760000 reduced_to: 133 - symbol: Sb # 139 coordinates: [ 0.314615410000000, 0.000563560000000, 0.246977990000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 140 coordinates: [ 0.814615410000000, 0.000563560000000, 0.246977990000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 141 coordinates: [ 0.314615410000000, 0.333896893333333, 0.246977990000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 142 coordinates: [ 0.814615410000000, 0.333896893333333, 0.246977990000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 143 coordinates: [ 0.314615410000000, 0.667230226666667, 0.246977990000000 ] mass: 121.760000 reduced_to: 139 - symbol: Sb # 144 coordinates: [ 0.814615410000000, 0.667230226666667, 0.246977990000000 ] mass: 121.760000 reduced_to: 139born_effective_charge:- # 1 (O) - [ -2.475515240000000, -1.170502790000000, 0.084899380000000 ] - [ -0.572581040000000, -2.047641310000000, -0.758481330000000 ] - [ 0.258580960000000, -0.825016320000000, -2.903449390000000 ]- # 2 (O) - [ -2.475515240000000, -1.170502790000000, -0.084899380000000 ] - [ -0.572581040000000, -2.047641310000000, 0.758481330000000 ] - [ -0.258580960000000, 0.825016320000000, -2.903449390000000 ]- # 3 (O) - [ -2.475515240000000, 1.170502790000000, 0.084899380000000 ] - [ 0.572581040000000, -2.047641310000000, 0.758481330000000 ] - [ 0.258580960000000, 0.825016320000000, -2.903449390000000 ]- # 4 (O) - [ -2.475515240000000, 1.170502790000000, -0.084899380000000 ] - [ 0.572581040000000, -2.047641310000000, -0.758481330000000 ] - [ -0.258580960000000, -0.825016320000000, -2.903449390000000 ]- # 5 (O) - [ -2.200386830000000, -0.792105760000000, -0.103120060000000 ] - [ -0.742135790000000, -2.344841500000000, -0.678908220000000 ] - [ 0.138817550000000, -0.493661470000000, -2.379326010000000 ]- # 6 (O) - [ -2.200386830000000, -0.792105760000000, 0.103120060000000 ] - [ -0.742135790000000, -2.344841500000000, 0.678908220000000 ] - [ -0.138817550000000, 0.493661470000000, -2.379326010000000 ]- # 7 (O) - [ -2.200386830000000, 0.792105760000000, -0.103120060000000 ] - [ 0.742135790000000, -2.344841500000000, 0.678908220000000 ] - [ 0.138817550000000, 0.493661470000000, -2.379326010000000 ]- # 8 (O) - [ -2.200386830000000, 0.792105760000000, 0.103120060000000 ] - [ 0.742135790000000, -2.344841500000000, -0.678908220000000 ] - [ -0.138817550000000, -0.493661470000000, -2.379326010000000 ]- # 9 (O) - [ -2.482507220000000, -0.936830070000000, 0.298923650000000 ] - [ -0.524151850000000, -2.206149380000000, -0.753532310000000 ] - [ 0.343043660000000, -0.932144850000000, -2.893344700000000 ]- # 10 (O) - [ -2.482507220000000, -0.936830070000000, -0.298923650000000 ] - [ -0.524151850000000, -2.206149380000000, 0.753532310000000 ] - [ -0.343043660000000, 0.932144850000000, -2.893344700000000 ]- # 11 (O) - [ -2.482507220000000, 0.936830070000000, 0.298923650000000 ] - [ 0.524151850000000, -2.206149380000000, 0.753532310000000 ] - [ 0.343043660000000, 0.932144850000000, -2.893344700000000 ]- # 12 (O) - [ -2.482507220000000, 0.936830070000000, -0.298923650000000 ] - [ 0.524151850000000, -2.206149380000000, -0.753532310000000 ] - [ -0.343043660000000, -0.932144850000000, -2.893344700000000 ]- # 13 (O) - [ -2.489077900000000, -0.759168100000000, -0.187768080000000 ] - [ -0.703322590000000, -2.258721100000000, -0.142465940000000 ] - [ -0.080931780000000, -0.146644780000000, -2.060786280000000 ]- # 14 (O) - [ -2.489077900000000, -0.759168100000000, 0.187768080000000 ] - [ -0.703322590000000, -2.258721100000000, 0.142465940000000 ] - [ 0.080931780000000, 0.146644780000000, -2.060786280000000 ]- # 15 (O) - [ -2.489077900000000, 0.759168100000000, -0.187768080000000 ] - [ 0.703322590000000, -2.258721100000000, 0.142465940000000 ] - [ -0.080931780000000, 0.146644780000000, -2.060786280000000 ]- # 16 (O) - [ -2.489077900000000, 0.759168100000000, 0.187768080000000 ] - [ 0.703322590000000, -2.258721100000000, -0.142465940000000 ] - [ 0.080931780000000, -0.146644780000000, -2.060786280000000 ]- # 17 (Sb) - [ 4.515015330000000, -0.160560940000000, 0.224378940000000 ] - [ -0.135421430000000, 3.723601800000000, -0.201867140000000 ] - [ 0.509830980000000, -0.198059640000000, 4.665688540000000 ]- # 18 (Sb) - [ 4.515015330000000, -0.160560940000000, -0.224378940000000 ] - [ -0.135421430000000, 3.723601800000000, 0.201867140000000 ] - [ -0.509830980000000, 0.198059640000000, 4.665688540000000 ]- # 19 (Sb) - [ 4.515015330000000, 0.160560940000000, 0.224378940000000 ] - [ 0.135421430000000, 3.723601800000000, 0.201867140000000 ] - [ 0.509830980000000, 0.198059640000000, 4.665688540000000 ]- # 20 (Sb) - [ 4.515015330000000, 0.160560940000000, -0.224378940000000 ] - [ 0.135421430000000, 3.723601800000000, -0.201867140000000 ] - [ -0.509830980000000, -0.198059640000000, 4.665688540000000 ]- # 21 (Sb) - [ 5.132471860000000, -0.446820370000000, 0.201607260000000 ] - [ 0.175964120000000, 5.133751500000000, -0.147453930000000 ] - [ -0.003438360000000, 0.107846720000000, 5.571217840000000 ]- # 22 (Sb) - [ 5.132471860000000, -0.446820370000000, -0.201607260000000 ] - [ 0.175964120000000, 5.133751500000000, 0.147453930000000 ] - [ 0.003438360000000, -0.107846720000000, 5.571217840000000 ]- # 23 (Sb) - [ 5.132471860000000, 0.446820370000000, 0.201607260000000 ] - [ -0.175964120000000, 5.133751500000000, 0.147453930000000 ] - [ -0.003438360000000, -0.107846720000000, 5.571217840000000 ]- # 24 (Sb) - [ 5.132471860000000, 0.446820370000000, -0.201607260000000 ] - 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