# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56d19019-83c5-4944-b680-f5e385430e55/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 Ba2YBiO6 / Fm-3m (225) / materials id 23137](https://mdr.nims.go.jp/datasets/4d851e6d-60c9-42a7-aab9-ba55116124cf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.298658950000000, 4.298658950000000 ] # a - [ 4.298658950000000, 0.000000000000000, 4.298658950000000 ] # b - [ 4.298658950000000, 4.298658950000000, 0.000000000000000 ] # c points: - symbol: O # 1 coordinates: [ 0.244806830000000, 0.244806830000000, 0.755193170000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.755193170000000, 0.244806830000000, 0.755193170000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.244806830000000, 0.755193170000000, 0.244806830000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.244806830000000, 0.755193170000000, 0.755193170000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.755193170000000, 0.755193170000000, 0.244806830000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.755193170000000, 0.244806830000000, 0.244806830000000 ] mass: 15.999400 - symbol: Y # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Bi # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ -0.116315345277624, 0.116315345277624, 0.116315345277624 ] # a* - [ 0.116315345277624, -0.116315345277624, 0.116315345277624 ] # b* - [ 0.116315345277624, 0.116315345277624, -0.116315345277624 ] # c*unit_cell: lattice: - [ 8.597317900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.597317900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.597317900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.255193170000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.244806830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.755193170000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.244806830000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.755193170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.744806830000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.755193170000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.244806830000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.255193170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.244806830000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.255193170000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.744806830000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.755193170000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.744806830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 22 coordinates: [ 0.255193170000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.744806830000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: Y # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Bi # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37supercell: lattice: - [ 8.597317900000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.597317900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.597317900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.244806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.255193170000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.244806830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.755193170000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.755193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.244806830000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.755193170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.744806830000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.755193170000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.255193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.244806830000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.744806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.255193170000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.244806830000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 16 coordinates: [ 0.255193170000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 18 coordinates: [ 0.744806830000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.244806830000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.755193170000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 21 coordinates: [ 0.000000000000000, 0.744806830000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 22 coordinates: [ 0.255193170000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.755193170000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 24 coordinates: [ 0.744806830000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: Y # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Y # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 34 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Ba # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 36 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 30 - symbol: Bi # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 38 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 37 - symbol: Bi # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 37displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0282456900000000, 0.0000000000000000, -0.0001144300000000 ] - [ -0.0038168400000000, 0.0000167300000000, 0.0000200100000000 ] - [ -0.0022393900000000, 0.0000209800000000, -0.0000095000000000 ] - [ 0.0049764100000000, 0.0000000000000000, 0.0061903500000000 ] - [ -0.0011619400000000, 0.0000000000000000, 0.0000137000000000 ] - [ 0.0049994300000000, 0.0000000000000000, -0.0061545000000000 ] - [ -0.0006183200000000, 0.0000000000000000, -0.0000012700000000 ] - [ -0.0022393900000000, -0.0000209800000000, -0.0000095000000000 ] - [ -0.0038168400000000, -0.0000167300000000, 0.0000200100000000 ] - [ 0.0000994300000000, 0.0000000000000000, -0.0008079100000000 ] - [ -0.0020759600000000, 0.0000000000000000, 0.0000026100000000 ] - [ 0.0001091300000000, 0.0000000000000000, 0.0007965600000000 ] - [ 0.0030152600000000, 0.0000000000000000, -0.0000052000000000 ] - [ 0.0018859200000000, 0.0000038000000000, 0.0000048700000000 ] - [ 0.0018866400000000, -0.0000051800000000, -0.0000043000000000 ] - [ 0.0066880900000000, 0.0000000000000000, 0.0105611400000000 ] - [ 0.0039551100000000, 0.0000000000000000, 0.0000075400000000 ] - [ 0.0067476000000000, 0.0000000000000000, -0.0107020000000000 ] - [ 0.0042080900000000, 0.0000000000000000, -0.0000045900000000 ] - [ 0.0018866400000000, 0.0000051800000000, -0.0000043000000000 ] - [ 0.0018859200000000, -0.0000038000000000, 0.0000048700000000 ] - [ -0.0002624100000000, 0.0000000000000000, -0.0007955500000000 ] - [ 0.0006276600000000, 0.0000000000000000, 0.0000034500000000 ] - [ -0.0002883300000000, 0.0000000000000000, 0.0008089200000000 ] - [ 0.0076243800000000, 0.0000000000000000, -0.0000410100000000 ] - [ 0.0014822600000000, 0.0000000000000000, 0.0000074300000000 ] - [ -0.0099689700000000, 0.0000000000000000, 0.0000095000000000 ] - [ -0.0018223000000000, 0.0000000000000000, -0.0000090000000000 ] - [ 0.0000947000000000, -0.0011742500000000, -0.0003446700000000 ] - [ 0.0001104700000000, 0.0011758800000000, 0.0003466500000000 ] - [ -0.0016946700000000, 0.0049958000000000, 0.0003047400000000 ] - [ -0.0015886200000000, -0.0049246200000000, -0.0003099500000000 ] - [ -0.0015886200000000, 0.0049246200000000, -0.0003099500000000 ] - [ -0.0016946700000000, -0.0049958000000000, 0.0003047400000000 ] - [ 0.0001104700000000, -0.0011758800000000, 0.0003466500000000 ] - [ 0.0000947000000000, 0.0011742500000000, -0.0003446700000000 ] - [ -0.0021242000000000, 0.0000000000000000, 0.0000127600000000 ] - [ -0.0080905000000000, 0.0000000000000000, -0.0000068600000000 ] - [ 0.0022389300000000, 0.0000000000000000, -0.0000083700000000 ] - [ 0.0186104100000000, 0.0000000000000000, 0.0002210500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2134810800000000 ] - [ 0.0000000000000000, 0.0089289400000000, 0.0067249500000000 ] - [ 0.0000000000000000, -0.0134222500000000, 0.0049700300000000 ] - [ 0.0134222500000000, 0.0000000000000000, 0.0049700300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0300992700000000 ] - [ -0.0134222500000000, 0.0000000000000000, 0.0049700300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064503700000000 ] - [ 0.0000000000000000, 0.0134222500000000, 0.0049700300000000 ] - [ 0.0000000000000000, -0.0089289400000000, 0.0067249500000000 ] - [ -0.0018329900000000, 0.0000000000000000, -0.0002643000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052984000000000 ] - [ 0.0018329900000000, 0.0000000000000000, -0.0002643000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064503700000000 ] - [ 0.0000000000000000, -0.0018544400000000, 0.0000940300000000 ] - [ 0.0000000000000000, 0.0018329900000000, -0.0002643000000000 ] - [ 0.0089289400000000, 0.0000000000000000, 0.0067249500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0052984000000000 ] - [ -0.0089289400000000, 0.0000000000000000, 0.0067249500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019035600000000 ] - [ 0.0000000000000000, -0.0018329900000000, -0.0002643000000000 ] - [ 0.0000000000000000, 0.0018544400000000, 0.0000940300000000 ] - [ -0.0018544400000000, 0.0000000000000000, 0.0000940300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018909500000000 ] - [ 0.0018544400000000, 0.0000000000000000, 0.0000940300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0402654100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007434300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007434300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002684200000000 ] - [ -0.0002350900000000, -0.0002350900000000, -0.0050872600000000 ] - [ 0.0002350900000000, -0.0002350900000000, -0.0050872600000000 ] - [ 0.0011404500000000, -0.0011404500000000, 0.0070781100000000 ] - [ -0.0011404500000000, -0.0011404500000000, 0.0070781100000000 ] - [ -0.0011404500000000, 0.0011404500000000, 0.0070781100000000 ] - [ 0.0011404500000000, 0.0011404500000000, 0.0070781100000000 ] - [ 0.0002350900000000, 0.0002350900000000, -0.0050872600000000 ] - [ -0.0002350900000000, 0.0002350900000000, -0.0050872600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003487100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000375800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000375800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0852708400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2164088400000000 ] - [ 0.0000000000000000, -0.0091345300000000, -0.0067085800000000 ] - [ 0.0000000000000000, 0.0132932500000000, -0.0050039800000000 ] - [ -0.0132932500000000, 0.0000000000000000, -0.0050039800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0298576900000000 ] - [ 0.0132932500000000, 0.0000000000000000, -0.0050039800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064472500000000 ] - [ 0.0000000000000000, -0.0132932500000000, -0.0050039800000000 ] - [ 0.0000000000000000, 0.0091345300000000, -0.0067085800000000 ] - [ 0.0018564900000000, 0.0000000000000000, 0.0002891700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052939800000000 ] - [ -0.0018564900000000, 0.0000000000000000, 0.0002891700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0064472500000000 ] - [ 0.0000000000000000, 0.0018335200000000, -0.0001145300000000 ] - [ 0.0000000000000000, -0.0018564900000000, 0.0002891700000000 ] - [ -0.0091345300000000, 0.0000000000000000, -0.0067085800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0052939800000000 ] - [ 0.0091345300000000, 0.0000000000000000, -0.0067085800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019136700000000 ] - [ 0.0000000000000000, 0.0018564900000000, 0.0002891700000000 ] - [ 0.0000000000000000, -0.0018335200000000, -0.0001145300000000 ] - [ 0.0018335200000000, 0.0000000000000000, -0.0001145300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018890700000000 ] - [ -0.0018335200000000, 0.0000000000000000, -0.0001145300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0366735800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007615300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007615300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003102200000000 ] - [ 0.0002584600000000, 0.0002584600000000, 0.0050925500000000 ] - [ -0.0002584600000000, 0.0002584600000000, 0.0050925500000000 ] - [ -0.0012082900000000, 0.0012082900000000, -0.0070744100000000 ] - [ 0.0012082900000000, 0.0012082900000000, -0.0070744100000000 ] - [ 0.0012082900000000, -0.0012082900000000, -0.0070744100000000 ] - [ -0.0012082900000000, -0.0012082900000000, -0.0070744100000000 ] - [ -0.0002584600000000, -0.0002584600000000, 0.0050925500000000 ] - [ 0.0002584600000000, -0.0002584600000000, 0.0050925500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004020500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000716900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000716900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0920450300000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0076247800000000, 0.0000000000000000, 0.0001242800000000 ] - [ 0.0014827800000000, -0.0000165200000000, 0.0000000000000000 ] - [ 0.0076247800000000, 0.0001242800000000, 0.0000000000000000 ] - [ 0.0403559000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0076247800000000, 0.0000000000000000, -0.0001242800000000 ] - [ 0.0365933800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014827800000000, 0.0000000000000000, 0.0000165200000000 ] - [ 0.0076247800000000, -0.0001242800000000, 0.0000000000000000 ] - [ 0.0014827800000000, 0.0000165200000000, 0.0000000000000000 ] - [ -0.0002768200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0014827800000000, 0.0000000000000000, -0.0000165200000000 ] - [ -0.0003008500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0099687800000000, 0.0000000000000000, 0.0000154700000000 ] - [ -0.0099687800000000, -0.0000154700000000, 0.0000000000000000 ] - [ -0.0018222000000000, -0.0000051600000000, 0.0000000000000000 ] - [ 0.0007297100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0099687800000000, 0.0000000000000000, -0.0000154700000000 ] - [ 0.0007770900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018222000000000, 0.0000000000000000, -0.0000051600000000 ] - [ -0.0018222000000000, 0.0000051600000000, 0.0000000000000000 ] - [ -0.0099687800000000, 0.0000154700000000, 0.0000000000000000 ] - [ 0.0007297100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018222000000000, 0.0000000000000000, 0.0000051600000000 ] - [ 0.0007770900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1626659300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0029333100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020626000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020626000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0034989400000000, 0.0082936500000000, -0.0082936500000000 ] - [ 0.0034539400000000, -0.0083691000000000, 0.0083691000000000 ] - [ 0.0034989400000000, -0.0082936500000000, 0.0082936500000000 ] - [ 0.0034539400000000, 0.0083691000000000, -0.0083691000000000 ] - [ 0.0034539400000000, -0.0083691000000000, -0.0083691000000000 ] - [ 0.0034989400000000, 0.0082936500000000, 0.0082936500000000 ] - [ 0.0034539400000000, 0.0083691000000000, 0.0083691000000000 ] - [ 0.0034989400000000, -0.0082936500000000, -0.0082936500000000 ] - [ 0.0037434800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0642047600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014686200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014686200000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001080000000000, -0.0011762100000000, -0.0002433200000000 ] - [ -0.0015755300000000, -0.0011829900000000, -0.0049283900000000 ] - [ -0.0015755300000000, 0.0011829900000000, 0.0049283900000000 ] - [ -0.0050891700000000, 0.0003410900000000, -0.0003410900000000 ] - [ -0.0015755300000000, -0.0049283900000000, -0.0011829900000000 ] - [ 0.0070728900000000, 0.0003213700000000, -0.0003213700000000 ] - [ -0.0015755300000000, 0.0049283900000000, 0.0011829900000000 ] - [ 0.0001080000000000, 0.0002433200000000, 0.0011762100000000 ] - [ 0.0001080000000000, -0.0002433200000000, -0.0011762100000000 ] - [ -0.0050891700000000, -0.0003410900000000, 0.0003410900000000 ] - [ 0.0001080000000000, 0.0011762100000000, 0.0002433200000000 ] - [ 0.0070728900000000, -0.0003213700000000, 0.0003213700000000 ] - [ -0.0017065600000000, 0.0049922200000000, -0.0011661400000000 ] - [ -0.0017065600000000, 0.0011661400000000, -0.0049922200000000 ] - [ -0.0017065600000000, -0.0011661400000000, 0.0049922200000000 ] - [ 0.0070805300000000, -0.0002931100000000, -0.0002931100000000 ] - [ 0.0000977800000000, 0.0011727900000000, -0.0002497800000000 ] - [ -0.0050914700000000, -0.0003498800000000, -0.0003498800000000 ] - [ 0.0000977800000000, -0.0011727900000000, 0.0002497800000000 ] - [ 0.0000977800000000, -0.0002497800000000, 0.0011727900000000 ] - [ 0.0000977800000000, 0.0002497800000000, -0.0011727900000000 ] - [ 0.0070805300000000, 0.0002931100000000, 0.0002931100000000 ] - [ -0.0017065600000000, -0.0049922200000000, 0.0011661400000000 ] - [ -0.0050914700000000, 0.0003498800000000, 0.0003498800000000 ] - [ 0.0034618600000000, 0.0083572800000000, -0.0083572800000000 ] - [ 0.0034618600000000, -0.0083572800000000, 0.0083572800000000 ] - [ 0.0034891300000000, -0.0083054800000000, -0.0083054800000000 ] - [ 0.0034891300000000, 0.0083054800000000, 0.0083054800000000 ] - [ -0.0392572200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0170582300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018028400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017814300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0046523100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052868100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0046523100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0052868100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035071900000000, 0.0104060900000000, -0.0104060900000000 ] - [ 0.0035071900000000, -0.0104060900000000, 0.0104060900000000 ] - [ 0.0034663700000000, -0.0104755200000000, -0.0104755200000000 ] - [ 0.0034663700000000, 0.0104755200000000, 0.0104755200000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021231900000000, 0.0000000000000000, -0.0000071900000000 ] - [ -0.0080933100000000, -0.0000076200000000, 0.0000000000000000 ] - [ -0.0021231900000000, -0.0000071900000000, 0.0000000000000000 ] - [ 0.0003731800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0021231900000000, 0.0000000000000000, 0.0000071900000000 ] - [ 0.0003843000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0080933100000000, 0.0000000000000000, 0.0000076200000000 ] - [ -0.0021231900000000, 0.0000071900000000, 0.0000000000000000 ] - [ -0.0080933100000000, 0.0000076200000000, 0.0000000000000000 ] - [ 0.0852105600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0080933100000000, 0.0000000000000000, -0.0000076200000000 ] - [ 0.0921147000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022354300000000, 0.0000000000000000, -0.0000238500000000 ] - [ 0.0022354300000000, 0.0000238500000000, 0.0000000000000000 ] - [ 0.0186126700000000, -0.0002573600000000, 0.0000000000000000 ] - [ -0.0000246600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0022354300000000, 0.0000000000000000, 0.0000238500000000 ] - [ -0.0000855600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0186126700000000, 0.0000000000000000, -0.0002573600000000 ] - [ 0.0186126700000000, 0.0002573600000000, 0.0000000000000000 ] - [ 0.0022354300000000, -0.0000238500000000, 0.0000000000000000 ] - [ -0.0000246600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0186126700000000, 0.0000000000000000, 0.0002573600000000 ] - [ -0.0000855600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0037364600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0642065000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014610500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0014610500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0034718100000000, 0.0104783500000000, -0.0104783500000000 ] - [ 0.0035030800000000, -0.0104035900000000, 0.0104035900000000 ] - [ 0.0034718100000000, -0.0104783500000000, 0.0104783500000000 ] - [ 0.0035030800000000, 0.0104035900000000, -0.0104035900000000 ] - [ 0.0035030800000000, -0.0104035900000000, -0.0104035900000000 ] - [ 0.0034718100000000, 0.0104783500000000, 0.0104783500000000 ] - [ 0.0035030800000000, 0.0104035900000000, 0.0104035900000000 ] - [ 0.0034718100000000, -0.0104783500000000, -0.0104783500000000 ] - [ -0.3124664700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050905300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021239300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021239300000000, 0.0000000000000000, 0.0000000000000000 ]