# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c263e32f-5770-4a0c-be72-1618ebd1396a/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 / Pnna (52) / materials id 560098](https://mdr.nims.go.jp/datasets/0026c229-cf1d-4032-a592-89cdc1215850) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.527899850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.794795570000000, 0.000000000000000 ] # b - 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symbol: O # 129 coordinates: [ 0.070173065000000, 0.813564430000000, 0.498689870000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 130 coordinates: [ 0.570173065000000, 0.813564430000000, 0.498689870000000 ] mass: 15.999400 reduced_to: 127 - symbol: O # 131 coordinates: [ 0.070173065000000, 0.813564430000000, 0.832023203333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 132 coordinates: [ 0.570173065000000, 0.813564430000000, 0.832023203333333 ] mass: 15.999400 reduced_to: 127 - symbol: O # 133 coordinates: [ 0.320173065000000, 0.686435570000000, 0.332023203333333 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.820173065000000, 0.686435570000000, 0.332023203333333 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.320173065000000, 0.686435570000000, 0.665356536666667 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.820173065000000, 0.686435570000000, 0.665356536666667 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.320173065000000, 0.686435570000000, 0.998689870000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 138 coordinates: [ 0.820173065000000, 0.686435570000000, 0.998689870000000 ] mass: 15.999400 reduced_to: 133 - symbol: O # 139 coordinates: [ 0.211492610000000, 0.595190290000000, 0.192822033333333 ] mass: 15.999400 reduced_to: 139 - symbol: O # 140 coordinates: [ 0.711492610000000, 0.595190290000000, 0.192822033333333 ] mass: 15.999400 reduced_to: 139 - symbol: O # 141 coordinates: [ 0.211492610000000, 0.595190290000000, 0.526155366666667 ] mass: 15.999400 reduced_to: 139 - symbol: O # 142 coordinates: [ 0.711492610000000, 0.595190290000000, 0.526155366666667 ] mass: 15.999400 reduced_to: 139 - symbol: O # 143 coordinates: [ 0.211492610000000, 0.595190290000000, 0.859488700000000 ] mass: 15.999400 reduced_to: 139 - symbol: O # 144 coordinates: [ 0.711492610000000, 0.595190290000000, 0.859488700000000 ] mass: 15.999400 reduced_to: 139born_effective_charge:- # 1 (Sb) - [ 4.444874540000000, -0.335344300000000, 0.000000000000000 ] - [ -0.589098740000000, 4.748868180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.735870210000000 ]- # 2 (Sb) - [ 5.189824420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.572466150000000, -0.183986140000000 ] - [ 0.000000000000000, 0.251252250000000, 5.066719660000000 ]- # 3 (Sb) - [ 4.444874540000000, 0.335344300000000, 0.000000000000000 ] - [ 0.589098740000000, 4.748868180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.735870210000000 ]- # 4 (Sb) - [ 5.189824420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.572466150000000, -0.183986140000000 ] - [ 0.000000000000000, 0.251252250000000, 5.066719660000000 ]- # 5 (Sb) - [ 4.444874540000000, -0.335344300000000, 0.000000000000000 ] - [ -0.589098740000000, 4.748868180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.735870210000000 ]- # 6 (Sb) - [ 5.189824420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.572466150000000, 0.183986140000000 ] - [ 0.000000000000000, -0.251252250000000, 5.066719660000000 ]- # 7 (Sb) - [ 4.444874540000000, 0.335344300000000, 0.000000000000000 ] - [ 0.589098740000000, 4.748868180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.735870210000000 ]- # 8 (Sb) - [ 5.189824420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.572466150000000, 0.183986140000000 ] - [ 0.000000000000000, -0.251252250000000, 5.066719660000000 ]- # 9 (O) - [ -2.453696010000000, 0.130085850000000, -1.104788880000000 ] - [ 0.247199140000000, -2.908239230000000, -0.913275930000000 ] - [ -0.589801610000000, -0.787791810000000, -2.101232480000000 ]- # 10 (O) - [ -2.363653480000000, 0.091339950000000, 0.832949460000000 ] - [ -0.110092170000000, -2.252427940000000, -0.381753760000000 ] - [ 0.761557270000000, -0.481875670000000, -2.300062450000000 ]- # 11 (O) - [ -2.363653480000000, -0.091339950000000, 0.832949460000000 ] - [ 0.110092170000000, -2.252427940000000, 0.381753760000000 ] - [ 0.761557270000000, 0.481875670000000, -2.300062450000000 ]- # 12 (O) - [ -2.453696010000000, -0.130085850000000, -1.104788880000000 ] - [ -0.247199140000000, -2.908239230000000, 0.913275930000000 ] - [ -0.589801610000000, 0.787791810000000, -2.101232480000000 ]- # 13 (O) - [ -2.363653480000000, -0.091339950000000, -0.832949460000000 ] - [ 0.110092170000000, -2.252427940000000, -0.381753760000000 ] - [ -0.761557270000000, -0.481875670000000, -2.300062450000000 ]- # 14 (O) - [ -2.453696010000000, 0.130085850000000, 1.104788880000000 ] - [ 0.247199140000000, -2.908239230000000, 0.913275930000000 ] - [ 0.589801610000000, 0.787791810000000, -2.101232480000000 ]- # 15 (O) - [ -2.453696010000000, -0.130085850000000, 1.104788880000000 ] - [ -0.247199140000000, -2.908239230000000, -0.913275930000000 ] - [ 0.589801610000000, -0.787791810000000, -2.101232480000000 ]- # 16 (O) - [ -2.363653480000000, 0.091339950000000, -0.832949460000000 ] - [ -0.110092170000000, -2.252427940000000, 0.381753760000000 ] - [ -0.761557270000000, 0.481875670000000, -2.300062450000000 ]- # 17 (O) - [ -2.453696010000000, 0.130085850000000, 1.104788880000000 ] - [ 0.247199140000000, -2.908239230000000, 0.913275930000000 ] - [ 0.589801610000000, 0.787791810000000, -2.101232480000000 ]- # 18 (O) - [ -2.363653480000000, -0.091339950000000, 0.832949460000000 ] - [ 0.110092170000000, -2.252427940000000, 0.381753760000000 ] - [ 0.761557270000000, 0.481875670000000, -2.300062450000000 ]- # 19 (O) - [ -2.363653480000000, 0.091339950000000, 0.832949460000000 ] - [ -0.110092170000000, -2.252427940000000, -0.381753760000000 ] - [ 0.761557270000000, -0.481875670000000, -2.300062450000000 ]- # 20 (O) - [ -2.453696010000000, -0.130085850000000, -1.104788880000000 ] - [ -0.247199140000000, -2.908239230000000, 0.913275930000000 ] - [ -0.589801610000000, 0.787791810000000, -2.101232480000000 ]- # 21 (O) - [ -2.453696010000000, -0.130085850000000, 1.104788880000000 ] - [ -0.247199140000000, -2.908239230000000, -0.913275930000000 ] - [ 0.589801610000000, -0.787791810000000, -2.101232480000000 ]- # 22 (O) - [ -2.363653480000000, 0.091339950000000, -0.832949460000000 ] - [ -0.110092170000000, -2.252427940000000, 0.381753760000000 ] - [ -0.761557270000000, 0.481875670000000, -2.300062450000000 ]- # 23 (O) - [ -2.363653480000000, -0.091339950000000, -0.832949460000000 ] - [ 0.110092170000000, -2.252427940000000, -0.381753760000000 ] - [ -0.761557270000000, -0.481875670000000, -2.300062450000000 ]- # 24 (O) - [ -2.453696010000000, 0.130085850000000, -1.104788880000000 ] - [ 0.247199140000000, -2.908239230000000, -0.913275930000000 ] - [ -0.589801610000000, -0.787791810000000, -2.101232480000000 ]dielectric_constant: - [ 5.516296980000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.731973370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.008370330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1229887200000000, -0.0172734300000000, 0.0027467600000000 ] - [ 0.0117375400000000, -0.0003329900000000, 0.0011739500000000 ] - [ -0.0018538100000000, 0.0007992700000000, 0.0011560900000000 ] - 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