# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e78852bc-8765-4a50-aaa9-b964a8308d22/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 Ba2Ti(GeO4)2 / P4bm (100) / materials id 6289](https://mdr.nims.go.jp/datasets/02cfaf59-5e8f-4f13-8cd7-6220255d1795) ## 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: "P4bm" number: 100 Hall_symbol: "P 4 -2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.748776230000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748776230000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.369233790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768930980000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768930980000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.627238640000000, 0.872761360000000, 0.811176420000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.372761360000000, 0.127238640000000, 0.811176420000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.198266280000000, 0.080447710000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.580447710000000, 0.698266280000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.419552290000000, 0.301733720000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351509840000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.080447710000000, 0.801733720000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.919552290000000, 0.198266280000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.301733720000000, 0.580447710000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.698266280000000, 0.419552290000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.801733720000000, 0.919552290000000, 0.338967440000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.351509840000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.127238640000000, 0.627238640000000, 0.811176420000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.872761360000000, 0.372761360000000, 0.811176420000000 ] mass: 15.999400 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.452975880000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.452975880000000 ] mass: 47.867000 - symbol: Ge # 19 coordinates: [ 0.132200770000000, 0.632200770000000, 0.491514360000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.367799230000000, 0.132200770000000, 0.491514360000000 ] mass: 72.640000 - symbol: Ge # 21 coordinates: [ 0.867799230000000, 0.367799230000000, 0.491514360000000 ] mass: 72.640000 - symbol: Ge # 22 coordinates: [ 0.632200770000000, 0.867799230000000, 0.491514360000000 ] mass: 72.640000 - symbol: Ba # 23 coordinates: [ 0.328460650000000, 0.828460650000000, 0.014276140000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.171539350000000, 0.328460650000000, 0.014276140000000 ] mass: 137.327000 - symbol: Ba # 25 coordinates: [ 0.671539350000000, 0.171539350000000, 0.014276140000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.828460650000000, 0.671539350000000, 0.014276140000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.114301700456225, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.114301700456225, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.186246313554545 ] # c*unit_cell: lattice: - [ 8.748776230000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748776230000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.369233790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768930980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.768930980000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.627238640000000, 0.872761360000000, 0.811176420000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.372761360000000, 0.127238640000000, 0.811176420000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.198266280000000, 0.080447710000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.580447710000000, 0.698266280000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.419552290000000, 0.301733720000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.351509840000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.080447710000000, 0.801733720000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.919552290000000, 0.198266280000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.301733720000000, 0.580447710000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.698266280000000, 0.419552290000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.801733720000000, 0.919552290000000, 0.338967440000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.351509840000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.127238640000000, 0.627238640000000, 0.811176420000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.872761360000000, 0.372761360000000, 0.811176420000000 ] mass: 15.999400 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.452975880000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.452975880000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ge # 19 coordinates: [ 0.132200770000000, 0.632200770000000, 0.491514360000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.367799230000000, 0.132200770000000, 0.491514360000000 ] mass: 72.640000 reduced_to: 20 - symbol: Ge # 21 coordinates: [ 0.867799230000000, 0.367799230000000, 0.491514360000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.632200770000000, 0.867799230000000, 0.491514360000000 ] mass: 72.640000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.328460650000000, 0.828460650000000, 0.014276140000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.171539350000000, 0.328460650000000, 0.014276140000000 ] mass: 137.327000 reduced_to: 24 - symbol: Ba # 25 coordinates: [ 0.671539350000000, 0.171539350000000, 0.014276140000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.828460650000000, 0.671539350000000, 0.014276140000000 ] mass: 137.327000 reduced_to: 26supercell: lattice: - [ 8.748776230000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.748776230000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.738467580000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884465490000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384465490000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.884465490000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.627238640000000, 0.872761360000000, 0.405588210000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.627238640000000, 0.872761360000000, 0.905588210000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.372761360000000, 0.127238640000000, 0.405588210000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.372761360000000, 0.127238640000000, 0.905588210000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.198266280000000, 0.080447710000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.198266280000000, 0.080447710000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.580447710000000, 0.698266280000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.580447710000000, 0.698266280000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.419552290000000, 0.301733720000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.419552290000000, 0.301733720000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.175754920000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.675754920000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.080447710000000, 0.801733720000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.080447710000000, 0.801733720000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.919552290000000, 0.198266280000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.919552290000000, 0.198266280000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.301733720000000, 0.580447710000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.301733720000000, 0.580447710000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.698266280000000, 0.419552290000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.698266280000000, 0.419552290000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.801733720000000, 0.919552290000000, 0.169483720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.801733720000000, 0.919552290000000, 0.669483720000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175754920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675754920000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.127238640000000, 0.627238640000000, 0.405588210000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.127238640000000, 0.627238640000000, 0.905588210000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.872761360000000, 0.372761360000000, 0.405588210000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.872761360000000, 0.372761360000000, 0.905588210000000 ] mass: 15.999400 reduced_to: 31 - symbol: Ti # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226487940000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.726487940000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.226487940000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ti # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.726487940000000 ] mass: 47.867000 reduced_to: 35 - symbol: Ge # 37 coordinates: [ 0.132200770000000, 0.632200770000000, 0.245757180000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.132200770000000, 0.632200770000000, 0.745757180000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.367799230000000, 0.132200770000000, 0.245757180000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 40 coordinates: [ 0.367799230000000, 0.132200770000000, 0.745757180000000 ] mass: 72.640000 reduced_to: 39 - symbol: Ge # 41 coordinates: [ 0.867799230000000, 0.367799230000000, 0.245757180000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 42 coordinates: [ 0.867799230000000, 0.367799230000000, 0.745757180000000 ] mass: 72.640000 reduced_to: 41 - symbol: Ge # 43 coordinates: [ 0.632200770000000, 0.867799230000000, 0.245757180000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ge # 44 coordinates: [ 0.632200770000000, 0.867799230000000, 0.745757180000000 ] mass: 72.640000 reduced_to: 43 - symbol: Ba # 45 coordinates: [ 0.328460650000000, 0.828460650000000, 0.007138070000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 46 coordinates: [ 0.328460650000000, 0.828460650000000, 0.507138070000000 ] mass: 137.327000 reduced_to: 45 - symbol: Ba # 47 coordinates: [ 0.171539350000000, 0.328460650000000, 0.007138070000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 48 coordinates: [ 0.171539350000000, 0.328460650000000, 0.507138070000000 ] mass: 137.327000 reduced_to: 47 - symbol: Ba # 49 coordinates: [ 0.671539350000000, 0.171539350000000, 0.007138070000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.671539350000000, 0.171539350000000, 0.507138070000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.828460650000000, 0.671539350000000, 0.007138070000000 ] mass: 137.327000 reduced_to: 51 - symbol: Ba # 52 coordinates: [ 0.828460650000000, 0.671539350000000, 0.507138070000000 ] mass: 137.327000 reduced_to: 51born_effective_charge:- # 1 (O) - [ -1.002472700000000, -0.004697380000000, 0.000000000000000 ] - [ 0.004697380000000, -1.002472700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.441081370000000 ]- # 2 (O) - [ -1.002472700000000, 0.004697380000000, 0.000000000000000 ] - [ -0.004697380000000, -1.002472700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.441081370000000 ]- # 3 (O) - [ -1.643662740000000, 0.103528130000000, 0.003888040000000 ] - [ 0.103528130000000, -1.643662740000000, -0.003888050000000 ] - [ 0.014338310000000, -0.014338310000000, -2.085826050000000 ]- # 4 (O) - [ -1.643662740000000, 0.103528130000000, -0.003888040000000 ] - [ 0.103528130000000, -1.643662740000000, 0.003888050000000 ] - [ -0.014338310000000, 0.014338310000000, -2.085826050000000 ]- # 5 (O) - [ -3.220643270000000, -0.677966950000000, 0.079775530000000 ] - [ -0.655279690000000, -1.837142180000000, 0.162028280000000 ] - [ 0.066764240000000, 0.126958230000000, -1.415774230000000 ]- # 6 (O) - [ -1.837142180000000, -0.655279690000000, 0.162028280000000 ] - [ -0.677966950000000, -3.220643270000000, 0.079775530000000 ] - [ 0.126958230000000, 0.066764240000000, -1.415774230000000 ]- # 7 (O) - [ -1.837142180000000, -0.655279690000000, -0.162028280000000 ] - [ -0.677966950000000, -3.220643270000000, -0.079775530000000 ] - [ -0.126958230000000, -0.066764240000000, -1.415774230000000 ]- # 8 (O) - [ -2.347050970000000, -0.791308530000000, 0.000000000000000 ] - [ -0.791308530000000, -2.347050970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.654992490000000 ]- # 9 (O) - [ -1.837142180000000, 0.655279690000000, 0.162028280000000 ] - [ 0.677966950000000, -3.220643270000000, -0.079775530000000 ] - [ 0.126958230000000, -0.066764240000000, -1.415774230000000 ]- # 10 (O) - [ -1.837142180000000, 0.655279690000000, -0.162028280000000 ] - [ 0.677966950000000, -3.220643270000000, 0.079775530000000 ] - [ -0.126958230000000, 0.066764240000000, -1.415774230000000 ]- # 11 (O) - [ -3.220643270000000, 0.677966950000000, -0.079775530000000 ] - [ 0.655279690000000, -1.837142180000000, 0.162028280000000 ] - [ -0.066764240000000, 0.126958230000000, -1.415774230000000 ]- # 12 (O) - [ -3.220643270000000, 0.677966950000000, 0.079775530000000 ] - [ 0.655279690000000, -1.837142180000000, -0.162028280000000 ] - [ 0.066764240000000, -0.126958230000000, -1.415774230000000 ]- # 13 (O) - [ -3.220643270000000, -0.677966950000000, -0.079775530000000 ] - [ -0.655279690000000, -1.837142180000000, -0.162028280000000 ] - [ -0.066764240000000, -0.126958230000000, -1.415774230000000 ]- # 14 (O) - [ -2.347050970000000, 0.791308530000000, 0.000000000000000 ] - [ 0.791308530000000, -2.347050970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.654992490000000 ]- # 15 (O) - [ -1.643662740000000, -0.103528130000000, 0.003888050000000 ] - [ -0.103528130000000, -1.643662740000000, 0.003888040000000 ] - [ 0.014338310000000, 0.014338310000000, -2.085826050000000 ]- # 16 (O) - [ -1.643662740000000, -0.103528130000000, -0.003888050000000 ] - [ -0.103528130000000, -1.643662740000000, -0.003888040000000 ] - [ -0.014338310000000, -0.014338310000000, -2.085826050000000 ]- # 17 (Ti) - [ 4.560033530000000, 0.015041320000000, 0.000000000000000 ] - [ -0.015041320000000, 4.560033530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.650958200000000 ]- # 18 (Ti) - [ 4.560033530000000, -0.015041320000000, 0.000000000000000 ] - [ 0.015041320000000, 4.560033530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.650958200000000 ]- # 19 (Ge) - [ 3.347611230000000, -0.139051930000000, -0.065544360000000 ] - [ -0.139051930000000, 3.347611240000000, -0.065544360000000 ] - [ -0.037313430000000, -0.037313430000000, 2.882753650000000 ]- # 20 (Ge) - [ 3.347611240000000, 0.139051930000000, 0.065544360000000 ] - [ 0.139051930000000, 3.347611230000000, -0.065544360000000 ] - [ 0.037313430000000, -0.037313430000000, 2.882753650000000 ]- # 21 (Ge) - [ 3.347611230000000, -0.139051930000000, 0.065544360000000 ] - [ -0.139051930000000, 3.347611240000000, 0.065544360000000 ] - [ 0.037313430000000, 0.037313430000000, 2.882753650000000 ]- # 22 (Ge) - [ 3.347611240000000, 0.139051930000000, -0.065544360000000 ] - [ 0.139051930000000, 3.347611230000000, 0.065544360000000 ] - [ -0.037313430000000, 0.037313430000000, 2.882753650000000 ]- # 23 (Ba) - [ 2.748582040000000, 0.230183550000000, -0.042475720000000 ] - [ 0.230183550000000, 2.748582040000000, -0.042475720000000 ] - [ -0.055223350000000, -0.055223350000000, 2.757178680000000 ]- # 24 (Ba) - [ 2.748582040000000, -0.230183550000000, 0.042475720000000 ] - [ -0.230183550000000, 2.748582040000000, -0.042475720000000 ] - [ 0.055223350000000, -0.055223350000000, 2.757178680000000 ]- # 25 (Ba) - [ 2.748582040000000, 0.230183550000000, 0.042475720000000 ] - [ 0.230183550000000, 2.748582040000000, 0.042475720000000 ] - [ 0.055223350000000, 0.055223350000000, 2.757178680000000 ]- # 26 (Ba) - [ 2.748582040000000, -0.230183550000000, -0.042475720000000 ] - [ -0.230183550000000, 2.748582040000000, 0.042475720000000 ] - [ -0.055223350000000, 0.055223350000000, 2.757178680000000 ]dielectric_constant: - [ 3.597708850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.597708850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.424769490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0228221400000000, 0.0000004000000000, -0.0005457800000000 ] - [ -0.0003910300000000, 0.0000001600000000, 0.0002792100000000 ] - [ 0.0005189600000000, 0.0001051100000000, 0.0002688600000000 ] - [ 0.0001571700000000, -0.0000064700000000, 0.0002873300000000 ] - [ 0.0043837800000000, 0.0015604700000000, 0.0004115000000000 ] - [ 0.0003898500000000, 0.0000994300000000, -0.0002297500000000 ] - [ 0.0044959900000000, 0.0015134600000000, -0.0008364900000000 ] - 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