# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4622849b-060c-4be3-a9be-d03f38ec6bc5/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 Tl2SnCl6 / Fm-3m (225) / materials id 27832](https://mdr.nims.go.jp/datasets/a48685d2-cd13-4d36-9125-c33717437c07) ## 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, 4.918355040000000, 4.918355040000000 ] # a - [ 4.918355040000000, 0.000000000000000, 4.918355040000000 ] # b - [ 4.918355040000000, 4.918355040000000, 0.000000000000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.752158300000000, 0.247841700000000, 0.752158300000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.752158300000000, 0.752158300000000, 0.247841700000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.247841700000000, 0.247841700000000, 0.752158300000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.247841700000000, 0.752158300000000, 0.247841700000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.752158300000000, 0.247841700000000, 0.247841700000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.247841700000000, 0.752158300000000, 0.752158300000000 ] mass: 35.453000 - symbol: Sn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 - symbol: Tl # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ -0.101660005415144, 0.101660005415144, 0.101660005415144 ] # a* - [ 0.101660005415144, -0.101660005415144, 0.101660005415144 ] # b* - [ 0.101660005415144, 0.101660005415144, -0.101660005415144 ] # c*unit_cell: lattice: - [ 9.836710080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.836710080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.836710080000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.252158300000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.252158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.747841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.747841700000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.247841700000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.752158300000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.752158300000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.247841700000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.247841700000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.752158300000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.252158300000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.747841700000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.747841700000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.252158300000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.752158300000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.247841700000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.747841700000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.252158300000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Sn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30supercell: lattice: - [ 9.836710080000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.836710080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.836710080000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.500000000000000, 0.252158300000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.252158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.747841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.747841700000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.247841700000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.752158300000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.752158300000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.247841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.500000000000000, 0.247841700000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.247841700000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.752158300000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 13 coordinates: [ 0.000000000000000, 0.252158300000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.752158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.247841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 16 coordinates: [ 0.000000000000000, 0.747841700000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 17 coordinates: [ 0.747841700000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 18 coordinates: [ 0.252158300000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.752158300000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252158300000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.747841700000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 22 coordinates: [ 0.000000000000000, 0.247841700000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 23 coordinates: [ 0.747841700000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 24 coordinates: [ 0.252158300000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Sn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 25 - symbol: Tl # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 30 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 32 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 33 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 34 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 30 - symbol: Tl # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 29 - symbol: Tl # 36 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 30displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0163436900000000, 0.0000712700000000, 0.0000000000000000 ] - [ -0.0003961600000000, 0.0000031200000000, 0.0000207000000000 ] - [ -0.0003961600000000, 0.0000031200000000, -0.0000207000000000 ] - [ -0.0006349500000000, -0.0000271300000000, 0.0000000000000000 ] - [ 0.0015145400000000, 0.0016722900000000, 0.0000000000000000 ] - [ 0.0015665800000000, -0.0017055300000000, 0.0000000000000000 ] - [ -0.0002281500000000, 0.0000160200000000, 0.0000000000000000 ] - [ -0.0015339500000000, -0.0000212900000000, 0.0000401100000000 ] - [ -0.0015339500000000, -0.0000212900000000, -0.0000401100000000 ] - [ -0.0005801100000000, -0.0000196500000000, 0.0000000000000000 ] - [ 0.0002127200000000, -0.0003488800000000, 0.0000000000000000 ] - [ 0.0002480700000000, 0.0003560800000000, 0.0000000000000000 ] - [ 0.0013265800000000, 0.0000260200000000, 0.0000000000000000 ] - [ 0.0004955500000000, -0.0000025900000000, 0.0000228000000000 ] - [ 0.0004955500000000, -0.0000025900000000, -0.0000228000000000 ] - [ 0.0001946900000000, -0.0000200200000000, 0.0000000000000000 ] - [ -0.0003185400000000, -0.0003554700000000, 0.0000000000000000 ] - [ -0.0002750200000000, 0.0003495800000000, 0.0000000000000000 ] - [ 0.0004981000000000, 0.0000207100000000, 0.0000000000000000 ] - [ 0.0004954600000000, 0.0000028500000000, 0.0000202600000000 ] - [ 0.0004954600000000, 0.0000028500000000, -0.0000202600000000 ] - [ 0.0003920900000000, -0.0000200200000000, 0.0000000000000000 ] - [ 0.0044120500000000, 0.0065934300000000, 0.0000000000000000 ] - [ 0.0044150900000000, -0.0065062000000000, 0.0000000000000000 ] - [ -0.0008705100000000, 0.0000010400000000, 0.0000000000000000 ] - [ -0.0008337800000000, -0.0000059800000000, 0.0000000000000000 ] - [ 0.0010983000000000, 0.0000029400000000, 0.0000000000000000 ] - [ 0.0064078700000000, -0.0000664300000000, 0.0000000000000000 ] - [ -0.0001402700000000, -0.0004080700000000, 0.0006560300000000 ] - [ 0.0000455100000000, -0.0002771700000000, 0.0003457000000000 ] - [ 0.0000393200000000, 0.0002809100000000, -0.0003473600000000 ] - [ -0.0001064300000000, 0.0004052100000000, -0.0006207200000000 ] - [ -0.0001064300000000, 0.0004052100000000, 0.0006207200000000 ] - [ 0.0000393200000000, 0.0002809100000000, 0.0003473600000000 ] - [ 0.0000455100000000, -0.0002771700000000, -0.0003457000000000 ] - [ -0.0001402700000000, -0.0004080700000000, -0.0006560300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0940213600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015328900000000, -0.0029133100000000 ] - [ 0.0000000000000000, 0.0015328900000000, 0.0029133100000000 ] - [ 0.0000000000000000, 0.0021344700000000, 0.0000000000000000 ] - [ 0.0029133100000000, 0.0015328900000000, 0.0000000000000000 ] - [ -0.0029133100000000, 0.0015328900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019633800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0044356900000000, -0.0060614700000000 ] - [ 0.0000000000000000, 0.0044356900000000, 0.0060614700000000 ] - [ 0.0000000000000000, -0.0006465700000000, 0.0000000000000000 ] - [ -0.0003968600000000, -0.0003000900000000, 0.0000000000000000 ] - [ 0.0003968600000000, -0.0003000900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006400000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002313900000000, 0.0003921800000000 ] - [ 0.0000000000000000, 0.0002313900000000, -0.0003921800000000 ] - [ 0.0000000000000000, 0.0002882300000000, 0.0000000000000000 ] - [ -0.0003921800000000, 0.0002313900000000, 0.0000000000000000 ] - [ 0.0003921800000000, 0.0002313900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0019633800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003000900000000, 0.0003968600000000 ] - [ 0.0000000000000000, -0.0003000900000000, -0.0003968600000000 ] - [ 0.0000000000000000, -0.0006465700000000, 0.0000000000000000 ] - [ 0.0060614700000000, 0.0044356900000000, 0.0000000000000000 ] - [ -0.0060614700000000, 0.0044356900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001659900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007306900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001659900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0649182500000000, 0.0000000000000000 ] - [ -0.0014204500000000, 0.0014349000000000, 0.0014204500000000 ] - [ -0.0003139800000000, -0.0012627500000000, 0.0003139800000000 ] - [ 0.0003139800000000, -0.0012627500000000, 0.0003139800000000 ] - [ 0.0014204500000000, 0.0014349000000000, 0.0014204500000000 ] - [ 0.0014204500000000, 0.0014349000000000, -0.0014204500000000 ] - [ 0.0003139800000000, -0.0012627500000000, -0.0003139800000000 ] - [ -0.0003139800000000, -0.0012627500000000, -0.0003139800000000 ] - [ -0.0014204500000000, 0.0014349000000000, -0.0014204500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0905434100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015474900000000, 0.0029946400000000 ] - [ 0.0000000000000000, -0.0015474900000000, -0.0029946400000000 ] - [ 0.0000000000000000, -0.0021971200000000, 0.0000000000000000 ] - [ -0.0029946400000000, -0.0015474900000000, 0.0000000000000000 ] - [ 0.0029946400000000, -0.0015474900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019389700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0043905700000000, 0.0059833500000000 ] - [ 0.0000000000000000, -0.0043905700000000, -0.0059833500000000 ] - [ 0.0000000000000000, 0.0006186700000000, 0.0000000000000000 ] - [ 0.0003606800000000, 0.0002961900000000, 0.0000000000000000 ] - [ -0.0003606800000000, 0.0002961900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006714700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002268900000000, -0.0003654700000000 ] - [ 0.0000000000000000, -0.0002268900000000, 0.0003654700000000 ] - [ 0.0000000000000000, -0.0003238000000000, 0.0000000000000000 ] - [ 0.0003654700000000, -0.0002268900000000, 0.0000000000000000 ] - [ -0.0003654700000000, -0.0002268900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019389700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002961900000000, -0.0003606800000000 ] - [ 0.0000000000000000, 0.0002961900000000, 0.0003606800000000 ] - [ 0.0000000000000000, 0.0006186700000000, 0.0000000000000000 ] - [ -0.0059833500000000, -0.0043905700000000, 0.0000000000000000 ] - [ 0.0059833500000000, -0.0043905700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001484500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007194300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001484500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0614389100000000, 0.0000000000000000 ] - [ 0.0014134000000000, -0.0014427500000000, -0.0014134000000000 ] - [ 0.0003138500000000, 0.0012635200000000, -0.0003138500000000 ] - [ -0.0003138500000000, 0.0012635200000000, -0.0003138500000000 ] - [ -0.0014134000000000, -0.0014427500000000, -0.0014134000000000 ] - [ -0.0014134000000000, -0.0014427500000000, 0.0014134000000000 ] - [ -0.0003138500000000, 0.0012635200000000, 0.0003138500000000 ] - [ 0.0003138500000000, 0.0012635200000000, 0.0003138500000000 ] - [ 0.0014134000000000, -0.0014427500000000, 0.0014134000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008739900000000, 0.0000154600000000, 0.0000000000000000 ] - [ -0.0008739900000000, 0.0000000000000000, 0.0000154600000000 ] - [ -0.0008739900000000, 0.0000000000000000, -0.0000154600000000 ] - [ -0.0008739900000000, -0.0000154600000000, 0.0000000000000000 ] - [ 0.0648958600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0614640000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008345100000000, 0.0000221200000000, 0.0000000000000000 ] - [ -0.0008345100000000, 0.0000000000000000, 0.0000221200000000 ] - [ -0.0008345100000000, 0.0000000000000000, -0.0000221200000000 ] - [ -0.0008345100000000, -0.0000221200000000, 0.0000000000000000 ] - [ 0.0007040000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007470600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010942200000000, 0.0000255500000000, 0.0000000000000000 ] - [ 0.0064054200000000, 0.0000000000000000, 0.0001880000000000 ] - [ 0.0064054200000000, 0.0000000000000000, -0.0001880000000000 ] - [ 0.0010942200000000, -0.0000255500000000, 0.0000000000000000 ] - [ -0.0001853200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001293800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0064054200000000, 0.0001880000000000, 0.0000000000000000 ] - [ 0.0010942200000000, 0.0000000000000000, 0.0000255500000000 ] - [ 0.0010942200000000, 0.0000000000000000, -0.0000255500000000 ] - [ 0.0064054200000000, -0.0001880000000000, 0.0000000000000000 ] - [ -0.0001853200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001293800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.1497502700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0028577100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001272600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001272600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003083000000000, 0.0033286100000000, 0.0033286100000000 ] - [ 0.0003208000000000, 0.0033173700000000, 0.0033173700000000 ] - [ 0.0003083000000000, -0.0033286100000000, -0.0033286100000000 ] - [ 0.0003208000000000, -0.0033173700000000, -0.0033173700000000 ] - [ 0.0003208000000000, -0.0033173700000000, 0.0033173700000000 ] - [ 0.0003083000000000, -0.0033286100000000, 0.0033286100000000 ] - [ 0.0003208000000000, 0.0033173700000000, -0.0033173700000000 ] - [ 0.0003083000000000, 0.0033286100000000, -0.0033286100000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001051800000000, -0.0014005900000000, 0.0006256400000000 ] - [ -0.0001051800000000, 0.0006256400000000, -0.0014005900000000 ] - [ 0.0000430200000000, 0.0003476100000000, -0.0003372200000000 ] - [ 0.0000430200000000, -0.0003372200000000, 0.0003476100000000 ] - [ 0.0014083400000000, -0.0004114700000000, -0.0004114700000000 ] - [ -0.0012409600000000, -0.0002782600000000, -0.0002782600000000 ] - [ 0.0000430200000000, 0.0003372200000000, -0.0003476100000000 ] - [ 0.0000430200000000, -0.0003476100000000, 0.0003372200000000 ] - [ -0.0001051800000000, -0.0006256400000000, 0.0014005900000000 ] - [ -0.0001051800000000, 0.0014005900000000, -0.0006256400000000 ] - [ 0.0014083400000000, 0.0004114700000000, 0.0004114700000000 ] - [ -0.0012409600000000, 0.0002782600000000, 0.0002782600000000 ] - [ -0.0001450400000000, 0.0014334100000000, 0.0006538500000000 ] - [ 0.0000381800000000, -0.0003444900000000, -0.0002920600000000 ] - [ -0.0001450400000000, -0.0006538500000000, -0.0014334100000000 ] - [ 0.0000381800000000, 0.0002920600000000, 0.0003444900000000 ] - [ -0.0012859200000000, 0.0002804600000000, -0.0002804600000000 ] - [ 0.0014697300000000, 0.0004022800000000, -0.0004022800000000 ] - [ 0.0000381800000000, -0.0002920600000000, -0.0003444900000000 ] - [ -0.0001450400000000, 0.0006538500000000, 0.0014334100000000 ] - [ 0.0000381800000000, 0.0003444900000000, 0.0002920600000000 ] - [ -0.0001450400000000, -0.0014334100000000, -0.0006538500000000 ] - [ -0.0012859200000000, -0.0002804600000000, 0.0002804600000000 ] - [ 0.0014697300000000, -0.0004022800000000, 0.0004022800000000 ] - [ 0.0003261600000000, 0.0033123000000000, 0.0033123000000000 ] - [ 0.0003261600000000, -0.0033123000000000, -0.0033123000000000 ] - [ 0.0003018600000000, -0.0033316000000000, 0.0033316000000000 ] - [ 0.0003018600000000, 0.0033316000000000, -0.0033316000000000 ] - [ -0.0052790900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005489500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005495700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035272100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018945900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016595000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018945900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0016595000000000, 0.0000000000000000, 0.0000000000000000 ]