# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/792c9a60-d76c-4094-9c0e-2bed9d293ba5/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 Bi2TeO2 / C2 (5) / materials id 755419](https://mdr.nims.go.jp/datasets/bf497f5d-f44c-45d7-9ed7-a3227ddb67ce) ## 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: "C2" number: 5 Hall_symbol: "C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 5.610537050000000, 0.000000000000000 ] # b - [ -2.773972310000000, 0.000000000000000, 6.340040530000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.152727300000000, 0.503149000000000, 0.305197460000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.847272700000000, 0.503149000000000, 0.694802540000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.652727300000000, 0.003149000000000, 0.305197460000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.347272700000000, 0.003149000000000, 0.694802540000000 ] mass: 208.980400 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.003140380000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.503140380000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.253114960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.753178470000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.753114960000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.253178470000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 8supercell: lattice: - [ 16.823191500000000, 0.000000000000000, -0.071841720000000 ] # a - [ 0.000000000000000, 11.221074099999999, 0.000000000000000 ] # b - [ -5.547944620000000, 0.000000000000000, 12.680081059999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.050909100000000, 0.251574500000000, 0.152598730000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.384242433333333, 0.251574500000000, 0.152598730000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.717575766666667, 0.251574500000000, 0.152598730000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.050909100000000, 0.751574500000000, 0.152598730000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.384242433333333, 0.751574500000000, 0.152598730000000 ] mass: 208.980400 reduced_to: 1 - 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symbol: O # 105 coordinates: [ 0.833333333333333, 0.376557480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.876557480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.876557480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.876557480000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.126589235000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.126589235000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.126589235000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.626589235000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.626589235000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.626589235000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.126589235000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.126589235000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.126589235000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 118 coordinates: [ 0.166666666666667, 0.626589235000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 119 coordinates: [ 0.500000000000000, 0.626589235000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.626589235000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 85born_effective_charge:- # 1 (Bi) - [ 6.491199510000000, -0.000019370000000, -0.000822490000000 ] - [ 0.000006290000000, 6.557546610000000, -0.000455690000000 ] - [ 0.003759930000000, 0.000145570000000, 5.698831550000000 ]- # 2 (Bi) - [ 6.491199510000000, 0.000019370000000, -0.000822490000000 ] - [ -0.000006290000000, 6.557546610000000, 0.000455690000000 ] - [ 0.003759930000000, -0.000145570000000, 5.698831550000000 ]- # 3 (Te) - [ -4.168268050000000, 0.000000000000000, -0.000969630000000 ] - [ 0.000000000000000, -4.467383250000000, -0.000000000000000 ] - [ 0.006379810000000, 0.000000000000000, -3.101612310000000 ]- # 4 (O) - [ -4.407078690000000, -0.000000000000000, 0.001235940000000 ] - [ -0.000000000000000, -4.323840140000000, -0.000000000000000 ] - [ -0.006452480000000, 0.000000000000000, -4.147936400000000 ]- # 5 (O) - [ -4.407052270000000, -0.000000000000000, 0.001378660000000 ] - [ -0.000000000000000, -4.323869830000000, -0.000000000000000 ] - [ -0.007447190000000, 0.000000000000000, -4.148114390000000 ]dielectric_constant: - [ 19.307298679999999, 0.000000000000000, -0.231680030000000 ] - [ 0.000000000000000, 20.381632639999999, 0.000000000000000 ] - [ -0.231679680000000, 0.000000000000000, 11.915362210000000 ]displacements:- atom: 1 displacement: [ 0.0099999088197602, 0.0000000000000000, -0.0000427035886416 ] forces: - [ -0.0768329400000000, -0.0000167900000000, -0.0728719500000000 ] - [ 0.0033620200000000, -0.0000168900000000, -0.0716627300000000 ] - [ 0.0033323700000000, -0.0000169100000000, -0.0726168800000000 ] - [ -0.0046842000000000, -0.0000167400000000, -0.0721860200000000 ] - [ 0.0007025600000000, -0.0000171100000000, -0.0719084800000000 ] - [ 0.0007093700000000, -0.0000168700000000, -0.0723672900000000 ] - [ -0.0018900600000000, -0.0000167600000000, -0.0740952800000000 ] - [ 0.0000225400000000, -0.0000169500000000, -0.0716655200000000 ] - [ 0.0000282100000000, -0.0000169000000000, -0.0707207200000000 ] - [ -0.0012225200000000, -0.0000169000000000, -0.0736698900000000 ] - [ -0.0003765700000000, -0.0000168400000000, -0.0711114200000000 ] - [ -0.0003727000000000, -0.0000168900000000, -0.0716701300000000 ] - [ 0.0177156700000000, -0.0000169700000000, 0.0890198600000000 ] - 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