# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b49177a1-d67a-4f79-9c04-1f8118c74fd6/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 Cs2Ti(CuSe2)2 / P4_2/mcm (132) / materials id 10489](https://mdr.nims.go.jp/datasets/cc5b6f78-a604-45fb-8dbd-b0332273eb9e) ## 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: "P4_2/mcm" number: 132 Hall_symbol: "-P 4c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.768481440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.768481440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.192358929999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.743617860000000, 0.256382140000000, 0.155605510000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.743617860000000, 0.743617860000000, 0.344394490000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.256382140000000, 0.256382140000000, 0.655605510000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.743617860000000, 0.743617860000000, 0.655605510000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.256382140000000, 0.256382140000000, 0.344394490000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.743617860000000, 0.256382140000000, 0.844394490000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.256382140000000, 0.743617860000000, 0.844394490000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.256382140000000, 0.743617860000000, 0.155605510000000 ] mass: 78.960000 - symbol: Cs # 15 coordinates: [ 0.757449200000000, 0.757449200000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 16 coordinates: [ 0.242550800000000, 0.757449200000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 17 coordinates: [ 0.757449200000000, 0.242550800000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.242550800000000, 0.242550800000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.173355849438254, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.173355849438254, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070460450227635 ] # c*unit_cell: lattice: - [ 5.768481440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.768481440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.192358929999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.743617860000000, 0.256382140000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.743617860000000, 0.743617860000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.256382140000000, 0.256382140000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.743617860000000, 0.743617860000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.256382140000000, 0.256382140000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.743617860000000, 0.256382140000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.256382140000000, 0.743617860000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.256382140000000, 0.743617860000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.757449200000000, 0.757449200000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.242550800000000, 0.757449200000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.757449200000000, 0.242550800000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.242550800000000, 0.242550800000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 18supercell: lattice: - [ 11.536962880000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.536962880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.192358929999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Se # 25 coordinates: [ 0.371808930000000, 0.128191070000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.871808930000000, 0.128191070000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.371808930000000, 0.628191070000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.871808930000000, 0.628191070000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.371808930000000, 0.371808930000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.871808930000000, 0.371808930000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.371808930000000, 0.871808930000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.871808930000000, 0.871808930000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.128191070000000, 0.128191070000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.628191070000000, 0.128191070000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.128191070000000, 0.628191070000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.628191070000000, 0.628191070000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.371808930000000, 0.371808930000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.871808930000000, 0.371808930000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.371808930000000, 0.871808930000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.871808930000000, 0.871808930000000, 0.655605510000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.128191070000000, 0.128191070000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.628191070000000, 0.128191070000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.128191070000000, 0.628191070000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.628191070000000, 0.628191070000000, 0.344394490000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.371808930000000, 0.128191070000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.871808930000000, 0.128191070000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.371808930000000, 0.628191070000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.871808930000000, 0.628191070000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.128191070000000, 0.371808930000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.628191070000000, 0.371808930000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.128191070000000, 0.871808930000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.628191070000000, 0.871808930000000, 0.844394490000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.128191070000000, 0.371808930000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.628191070000000, 0.371808930000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.128191070000000, 0.871808930000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.628191070000000, 0.871808930000000, 0.155605510000000 ] mass: 78.960000 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.378724600000000, 0.378724600000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 58 coordinates: [ 0.878724600000000, 0.378724600000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 59 coordinates: [ 0.378724600000000, 0.878724600000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 60 coordinates: [ 0.878724600000000, 0.878724600000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 57 - symbol: Cs # 61 coordinates: [ 0.121275400000000, 0.378724600000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 62 coordinates: [ 0.621275400000000, 0.378724600000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 63 coordinates: [ 0.121275400000000, 0.878724600000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 64 coordinates: [ 0.621275400000000, 0.878724600000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 61 - symbol: Cs # 65 coordinates: [ 0.378724600000000, 0.121275400000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 66 coordinates: [ 0.878724600000000, 0.121275400000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 67 coordinates: [ 0.378724600000000, 0.621275400000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 68 coordinates: [ 0.878724600000000, 0.621275400000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 65 - symbol: Cs # 69 coordinates: [ 0.121275400000000, 0.121275400000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 70 coordinates: [ 0.621275400000000, 0.121275400000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 71 coordinates: [ 0.121275400000000, 0.621275400000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69 - symbol: Cs # 72 coordinates: [ 0.621275400000000, 0.621275400000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 69born_effective_charge:- # 1 (Ti) - [ 2.131534760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131534760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.926010700000000 ]- # 2 (Ti) - [ 2.131534760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.131534760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.926010700000000 ]- # 3 (Cu) - [ 0.369710500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.589056390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241508090000000 ]- # 4 (Cu) - [ 0.589056390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.369710500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241508090000000 ]- # 5 (Cu) - [ 0.589056390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.369710500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241508090000000 ]- # 6 (Cu) - [ 0.369710500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.589056390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.241508090000000 ]- # 7 (Se) - [ -1.405551600000000, 0.287751980000000, 0.859506020000000 ] - [ 0.287751980000000, -1.405551600000000, -0.859506020000000 ] - [ 0.403121380000000, -0.403121380000000, -1.341212190000000 ]- # 8 (Se) - [ -1.405551600000000, -0.287751980000000, -0.859506020000000 ] - [ -0.287751980000000, -1.405551600000000, -0.859506020000000 ] - [ -0.403121380000000, -0.403121380000000, -1.341212190000000 ]- # 9 (Se) - [ -1.405551600000000, -0.287751980000000, -0.859506020000000 ] - [ -0.287751980000000, -1.405551600000000, -0.859506020000000 ] - [ -0.403121380000000, -0.403121380000000, -1.341212190000000 ]- # 10 (Se) - [ -1.405551600000000, -0.287751980000000, 0.859506020000000 ] - [ -0.287751980000000, -1.405551600000000, 0.859506020000000 ] - [ 0.403121380000000, 0.403121380000000, -1.341212190000000 ]- # 11 (Se) - [ -1.405551600000000, -0.287751980000000, 0.859506020000000 ] - [ -0.287751980000000, -1.405551600000000, 0.859506020000000 ] - [ 0.403121380000000, 0.403121380000000, -1.341212190000000 ]- # 12 (Se) - [ -1.405551600000000, 0.287751980000000, -0.859506020000000 ] - [ 0.287751980000000, -1.405551600000000, 0.859506020000000 ] - [ -0.403121380000000, 0.403121380000000, -1.341212190000000 ]- # 13 (Se) - [ -1.405551600000000, 0.287751980000000, 0.859506020000000 ] - [ 0.287751980000000, -1.405551600000000, -0.859506020000000 ] - [ 0.403121380000000, -0.403121380000000, -1.341212190000000 ]- # 14 (Se) - [ -1.405551600000000, 0.287751980000000, -0.859506020000000 ] - [ 0.287751980000000, -1.405551600000000, 0.859506020000000 ] - [ -0.403121380000000, 0.403121380000000, -1.341212190000000 ]- # 15 (Cs) - [ 1.265952390000000, 0.019447690000000, 0.000000000000000 ] - [ 0.019447690000000, 1.265952390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.977910940000000 ]- # 16 (Cs) - [ 1.265952390000000, -0.019447690000000, 0.000000000000000 ] - [ -0.019447690000000, 1.265952390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.977910940000000 ]- # 17 (Cs) - [ 1.265952390000000, -0.019447690000000, 0.000000000000000 ] - [ -0.019447690000000, 1.265952390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.977910940000000 ]- # 18 (Cs) - [ 1.265952390000000, 0.019447690000000, 0.000000000000000 ] - [ 0.019447690000000, 1.265952390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.977910940000000 ]dielectric_constant: - [ 6.908316040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.908316040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.325778850000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1693738000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0042478000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017773100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000365700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0012965400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001944100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001615200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001789800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000877000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000888100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000347800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000336700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001757600000000, -0.0000004500000000, -0.0000165200000000 ] - [ 0.0000391700000000, 0.0000000200000000, -0.0000105500000000 ] - [ -0.0001757600000000, 0.0000004500000000, 0.0000165200000000 ] - [ 0.0000391700000000, -0.0000000200000000, 0.0000105500000000 ] - [ -0.0054660900000000, 0.0000051900000000, 0.0040137800000000 ] - [ 0.0003947700000000, 0.0000003300000000, -0.0006254900000000 ] - [ -0.0054660900000000, -0.0000051900000000, -0.0040137800000000 ] - [ 0.0003947700000000, -0.0000003300000000, 0.0006254900000000 ] - [ 0.0111434100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0116372200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003163600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003213200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0399271900000000, -0.0285242200000000, -0.0265730900000000 ] - [ 0.0029448100000000, -0.0029696300000000, -0.0017538900000000 ] - [ 0.0040447200000000, -0.0026417200000000, -0.0018347900000000 ] - [ 0.0031165300000000, -0.0030508500000000, -0.0020936300000000 ] - [ 0.0399271900000000, 0.0285242200000000, 0.0265730900000000 ] - [ 0.0029448100000000, 0.0029696300000000, 0.0017538900000000 ] - [ 0.0040447200000000, 0.0026417200000000, 0.0018347900000000 ] - [ 0.0031165300000000, 0.0030508500000000, 0.0020936300000000 ] - [ -0.0027102300000000, -0.0028294400000000, -0.0015006100000000 ] - [ -0.0032232000000000, -0.0031350600000000, -0.0022266100000000 ] - [ -0.0030123200000000, -0.0031794700000000, -0.0020668500000000 ] - [ -0.0032733800000000, -0.0032097700000000, -0.0023402000000000 ] - [ 0.0036044000000000, 0.0034865500000000, -0.0029133000000000 ] - [ 0.0030939800000000, 0.0031776500000000, -0.0021881500000000 ] - [ 0.0033094000000000, 0.0031328400000000, -0.0023415600000000 ] - [ 0.0030480300000000, 0.0030960500000000, -0.0020682300000000 ] - [ 0.0330439900000000, 0.0214021100000000, -0.0213738700000000 ] - [ -0.0033439600000000, -0.0033371300000000, 0.0026473000000000 ] - [ -0.0022382800000000, -0.0036774200000000, 0.0025534600000000 ] - [ -0.0031790000000000, -0.0032552900000000, 0.0023081300000000 ] - [ 0.0036044000000000, -0.0034865500000000, 0.0029133000000000 ] - [ 0.0030939800000000, -0.0031776500000000, 0.0021881500000000 ] - [ 0.0033094000000000, -0.0031328400000000, 0.0023415600000000 ] - [ 0.0030480300000000, -0.0030960500000000, 0.0020682300000000 ] - [ -0.0027102300000000, 0.0028294400000000, 0.0015006100000000 ] - [ -0.0032232000000000, 0.0031350600000000, 0.0022266100000000 ] - [ -0.0030123200000000, 0.0031794700000000, 0.0020668500000000 ] - [ -0.0032733800000000, 0.0032097700000000, 0.0023402000000000 ] - [ 0.0330439900000000, -0.0214021100000000, 0.0213738700000000 ] - [ -0.0033439600000000, 0.0033371300000000, -0.0026473000000000 ] - [ -0.0022382800000000, 0.0036774200000000, -0.0025534600000000 ] - [ -0.0031790000000000, 0.0032552900000000, -0.0023081300000000 ] - [ -0.0021133200000000, -0.0001348500000000, -0.0013904600000000 ] - [ -0.0004852300000000, -0.0016988200000000, 0.0007702500000000 ] - [ -0.0015499000000000, -0.0023728300000000, -0.0005175000000000 ] - [ -0.0015009300000000, -0.0015258000000000, 0.0000340400000000 ] - [ 0.0010082900000000, -0.0029848400000000, -0.0013877600000000 ] - [ 0.0026271800000000, -0.0014139000000000, 0.0007739800000000 ] - [ 0.0015635500000000, -0.0007403600000000, -0.0005146200000000 ] - [ 0.0016150600000000, -0.0015886700000000, 0.0000369600000000 ] - [ -0.0021133200000000, 0.0001348500000000, 0.0013904600000000 ] - [ -0.0004852300000000, 0.0016988200000000, -0.0007702500000000 ] - [ -0.0015499000000000, 0.0023728300000000, 0.0005175000000000 ] - [ -0.0015009300000000, 0.0015258000000000, -0.0000340400000000 ] - [ 0.0010082900000000, 0.0029848400000000, 0.0013877600000000 ] - [ 0.0026271800000000, 0.0014139000000000, -0.0007739800000000 ] - [ 0.0015635500000000, 0.0007403600000000, 0.0005146200000000 ] - [ 0.0016150600000000, 0.0015886700000000, -0.0000369600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1484931500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023511700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023511700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007721800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006779800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001347300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001347300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000406500000000 ] - [ 0.0000001800000000, 0.0001242200000000, 0.0000018900000000 ] - [ -0.0000001800000000, -0.0001242200000000, 0.0000018900000000 ] - [ 0.0000014700000000, 0.0000332000000000, 0.0000387800000000 ] - [ -0.0000014700000000, -0.0000332000000000, 0.0000387800000000 ] - [ 0.0001242200000000, 0.0000001800000000, 0.0000018900000000 ] - [ 0.0000332000000000, 0.0000014700000000, 0.0000387800000000 ] - [ -0.0001242200000000, -0.0000001800000000, 0.0000018900000000 ] - [ -0.0000332000000000, -0.0000014700000000, 0.0000387800000000 ] - [ 0.0036605400000000, 0.0000130700000000, -0.0046167500000000 ] - [ -0.0001741600000000, 0.0000047400000000, -0.0000859800000000 ] - [ -0.0036605400000000, -0.0000130700000000, -0.0046167500000000 ] - [ 0.0001741600000000, -0.0000047400000000, -0.0000859800000000 ] - [ 0.0000130700000000, 0.0036605400000000, -0.0046167500000000 ] - [ -0.0000130700000000, -0.0036605400000000, -0.0046167500000000 ] - [ 0.0000047400000000, -0.0001741600000000, -0.0000859800000000 ] - [ -0.0000047400000000, 0.0001741600000000, -0.0000859800000000 ] - [ -0.0239044200000000, 0.0239044200000000, 0.0322599400000000 ] - [ 0.0042852400000000, -0.0032302600000000, -0.0012134800000000 ] - [ 0.0032302600000000, -0.0042852400000000, -0.0012134800000000 ] - [ 0.0028911000000000, -0.0028911000000000, -0.0019060700000000 ] - [ 0.0310197500000000, 0.0310197500000000, 0.0371867100000000 ] - [ 0.0020325400000000, 0.0030797200000000, 0.0031983700000000 ] - [ 0.0030797200000000, 0.0020325400000000, 0.0031983700000000 ] - [ 0.0034232400000000, 0.0034232400000000, 0.0025157600000000 ] - [ -0.0032776100000000, -0.0032776100000000, -0.0026950600000000 ] - [ -0.0032619600000000, -0.0031936400000000, -0.0024201100000000 ] - [ -0.0031936400000000, -0.0032619600000000, -0.0024201100000000 ] - [ -0.0031969600000000, -0.0031969600000000, -0.0022880900000000 ] - [ 0.0032776100000000, 0.0032776100000000, -0.0026950600000000 ] - [ 0.0032619600000000, 0.0031936400000000, -0.0024201100000000 ] - [ 0.0031936400000000, 0.0032619600000000, -0.0024201100000000 ] - [ 0.0031969600000000, 0.0031969600000000, -0.0022880900000000 ] - [ -0.0310197500000000, -0.0310197500000000, 0.0371867100000000 ] - [ -0.0020325400000000, -0.0030797200000000, 0.0031983700000000 ] - [ -0.0030797200000000, -0.0020325400000000, 0.0031983700000000 ] - [ -0.0034232400000000, -0.0034232400000000, 0.0025157600000000 ] - [ 0.0030366100000000, -0.0030366100000000, 0.0017429200000000 ] - [ 0.0030494600000000, -0.0031235300000000, 0.0020114000000000 ] - [ 0.0031235300000000, -0.0030494600000000, 0.0020114000000000 ] - [ 0.0031245500000000, -0.0031245500000000, 0.0021469800000000 ] - [ -0.0030366100000000, 0.0030366100000000, 0.0017429200000000 ] - [ -0.0030494600000000, 0.0031235300000000, 0.0020114000000000 ] - [ -0.0031235300000000, 0.0030494600000000, 0.0020114000000000 ] - [ -0.0031245500000000, 0.0031245500000000, 0.0021469800000000 ] - [ 0.0239044200000000, -0.0239044200000000, 0.0322599400000000 ] - [ -0.0042852400000000, 0.0032302600000000, -0.0012134800000000 ] - [ -0.0032302600000000, 0.0042852400000000, -0.0012134800000000 ] - [ -0.0028911000000000, 0.0028911000000000, -0.0019060700000000 ] - [ -0.0036480000000000, -0.0036480000000000, 0.0034683900000000 ] - [ -0.0009309700000000, -0.0015912600000000, 0.0005253200000000 ] - [ -0.0015912600000000, -0.0009309700000000, 0.0005253200000000 ] - [ -0.0015585900000000, -0.0015585900000000, -0.0000391700000000 ] - [ -0.0005610800000000, 0.0005610800000000, 0.0035092500000000 ] - [ 0.0021769400000000, -0.0015205500000000, 0.0005227800000000 ] - [ 0.0015205500000000, -0.0021769400000000, 0.0005227800000000 ] - [ 0.0015547500000000, -0.0015547500000000, -0.0000385600000000 ] - [ 0.0005610800000000, -0.0005610800000000, 0.0035092500000000 ] - [ -0.0021769400000000, 0.0015205500000000, 0.0005227800000000 ] - [ -0.0015205500000000, 0.0021769400000000, 0.0005227800000000 ] - [ -0.0015547500000000, 0.0015547500000000, -0.0000385600000000 ] - [ 0.0036480000000000, 0.0036480000000000, 0.0034683900000000 ] - [ 0.0009309700000000, 0.0015912600000000, 0.0005253200000000 ] - [ 0.0015912600000000, 0.0009309700000000, 0.0005253200000000 ] - [ 0.0015585900000000, 0.0015585900000000, -0.0000391700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000882300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000932700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000335600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000314600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0116374000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0111481800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003157100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003152600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0542850000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007372500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000305100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001800800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004716800000000, -0.0006531600000000, 0.0005664700000000 ] - [ 0.0004699200000000, 0.0006541400000000, 0.0005663100000000 ] - [ 0.0004716800000000, 0.0006531600000000, -0.0005664700000000 ] - [ 0.0004699200000000, -0.0006541400000000, -0.0005663100000000 ] - [ 0.0000152500000000, -0.0000038700000000, -0.0000030100000000 ] - [ 0.0000151300000000, 0.0000014800000000, -0.0000027300000000 ] - [ 0.0000152500000000, 0.0000038700000000, 0.0000030100000000 ] - [ 0.0000151300000000, -0.0000014800000000, 0.0000027300000000 ] - [ -0.0000826800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000296600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000083600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000343900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031273800000000, -0.0031152300000000, -0.0021374400000000 ] - [ 0.0031472100000000, -0.0030966900000000, -0.0020891900000000 ] - [ 0.0031373300000000, -0.0031727200000000, -0.0022216200000000 ] - [ 0.0031726800000000, -0.0031777800000000, -0.0021965300000000 ] - [ 0.0031273800000000, 0.0031152300000000, 0.0021374400000000 ] - [ 0.0031472100000000, 0.0030966900000000, 0.0020891900000000 ] - [ 0.0031373300000000, 0.0031727200000000, 0.0022216200000000 ] - [ 0.0031726800000000, 0.0031777800000000, 0.0021965300000000 ] - [ 0.0042288300000000, -0.0123960900000000, -0.0112094000000000 ] - [ -0.0030748500000000, -0.0030178900000000, -0.0020179100000000 ] - [ -0.0030828100000000, -0.0031749300000000, -0.0021139700000000 ] - [ -0.0032874500000000, -0.0029340600000000, -0.0021188800000000 ] - [ 0.0032577100000000, 0.0033069500000000, -0.0024004400000000 ] - [ 0.0102789600000000, -0.0056873400000000, 0.0064365400000000 ] - [ 0.0030346500000000, 0.0033821600000000, -0.0022900700000000 ] - [ 0.0032384200000000, 0.0031407500000000, -0.0022963800000000 ] - [ -0.0031607300000000, -0.0031959300000000, 0.0022898100000000 ] - [ -0.0031748500000000, -0.0031855700000000, 0.0022504600000000 ] - [ -0.0031276500000000, -0.0031154000000000, 0.0021833500000000 ] - [ -0.0031623500000000, -0.0031228400000000, 0.0021607800000000 ] - [ 0.0032577100000000, -0.0033069500000000, 0.0024004400000000 ] - [ 0.0102789600000000, 0.0056873400000000, -0.0064365400000000 ] - [ 0.0030346500000000, -0.0033821600000000, 0.0022900700000000 ] - [ 0.0032384200000000, -0.0031407500000000, 0.0022963800000000 ] - [ 0.0042288300000000, 0.0123960900000000, 0.0112094000000000 ] - [ -0.0030748500000000, 0.0030178900000000, 0.0020179100000000 ] - [ -0.0030828100000000, 0.0031749300000000, 0.0021139700000000 ] - [ -0.0032874500000000, 0.0029340600000000, 0.0021188800000000 ] - [ -0.0031607300000000, 0.0031959300000000, -0.0022898100000000 ] - [ -0.0031748500000000, 0.0031855700000000, -0.0022504600000000 ] - [ -0.0031276500000000, 0.0031154000000000, -0.0021833500000000 ] - [ -0.0031623500000000, 0.0031228400000000, -0.0021607800000000 ] - [ -0.0013858600000000, -0.0016267800000000, 0.0001295600000000 ] - [ -0.0016779500000000, -0.0018281900000000, -0.0002207300000000 ] - [ -0.0014913000000000, -0.0015172700000000, 0.0000184000000000 ] - [ -0.0016319300000000, -0.0012989000000000, -0.0001855500000000 ] - [ 0.0014371600000000, -0.0012787400000000, -0.0002277800000000 ] - [ 0.0017239100000000, -0.0014844900000000, 0.0001290300000000 ] - [ 0.0014797900000000, -0.0018122100000000, -0.0001864700000000 ] - [ 0.0016200200000000, -0.0015930900000000, 0.0000179100000000 ] - [ -0.0013858600000000, 0.0016267800000000, -0.0001295600000000 ] - [ -0.0016779500000000, 0.0018281900000000, 0.0002207300000000 ] - [ -0.0014913000000000, 0.0015172700000000, -0.0000184000000000 ] - [ -0.0016319300000000, 0.0012989000000000, 0.0001855500000000 ] - [ 0.0014371600000000, 0.0012787400000000, 0.0002277800000000 ] - [ 0.0017239100000000, 0.0014844900000000, -0.0001290300000000 ] - [ 0.0014797900000000, 0.0018122100000000, 0.0001864700000000 ] - [ 0.0016200200000000, 0.0015930900000000, -0.0000179100000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000004700000000, -0.0001763300000000, 0.0001244800000000 ] - [ -0.0000004700000000, -0.0001763300000000, -0.0001244800000000 ] - [ 0.0000006200000000, 0.0000384400000000, 0.0000331900000000 ] - [ -0.0000006200000000, 0.0000384400000000, -0.0000331900000000 ] - [ -0.0000105000000000, -0.0054699000000000, -0.0036614700000000 ] - [ 0.0000105000000000, -0.0054699000000000, 0.0036614700000000 ] - [ 0.0000017600000000, 0.0003939300000000, 0.0001744700000000 ] - [ -0.0000017600000000, 0.0003939300000000, -0.0001744700000000 ] - [ 0.0000000000000000, -0.0390601600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000568600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003488100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000229000000000, 0.0000000000000000 ] - [ -0.0005044600000000, 0.0004682000000000, -0.0003576500000000 ] - [ 0.0005044600000000, 0.0004682000000000, 0.0003576500000000 ] - [ 0.0005130600000000, 0.0004675800000000, -0.0003506100000000 ] - [ -0.0005130600000000, 0.0004675800000000, 0.0003506100000000 ] - [ -0.0000203500000000, 0.0000068100000000, -0.0000022000000000 ] - [ 0.0000203500000000, 0.0000068100000000, 0.0000022000000000 ] - [ 0.0000205200000000, 0.0000186800000000, -0.0000017900000000 ] - [ -0.0000205200000000, 0.0000186800000000, 0.0000017900000000 ] - [ 0.0000000000000000, -0.0001456100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000061000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000324900000000, 0.0000000000000000 ] - [ 0.0031142900000000, -0.0031077600000000, -0.0021583000000000 ] - [ 0.0030974200000000, -0.0030387700000000, -0.0019874700000000 ] - [ 0.0031537100000000, -0.0032002900000000, -0.0022456600000000 ] - [ 0.0031440100000000, -0.0031605200000000, -0.0021666700000000 ] - [ 0.0031994200000000, 0.0032082500000000, 0.0022364500000000 ] - [ 0.0032144300000000, 0.0032807400000000, 0.0024124000000000 ] - [ 0.0031322000000000, 0.0031012600000000, 0.0021308400000000 ] - [ 0.0031394300000000, 0.0031434300000000, 0.0022115100000000 ] - [ -0.0095548800000000, 0.0084808500000000, 0.0065446700000000 ] - [ -0.0030364400000000, -0.0028039700000000, -0.0022920100000000 ] - [ -0.0032627500000000, -0.0034639900000000, -0.0023181600000000 ] - [ -0.0031631900000000, -0.0033435800000000, -0.0023443200000000 ] - [ 0.0032827100000000, 0.0035154100000000, -0.0021269900000000 ] - [ -0.0036253600000000, 0.0150322400000000, -0.0112737000000000 ] - [ 0.0031528700000000, 0.0029636400000000, -0.0020678300000000 ] - [ 0.0030428400000000, 0.0028486000000000, -0.0020962600000000 ] - [ -0.0030974200000000, -0.0030387700000000, 0.0019874700000000 ] - [ -0.0031142900000000, -0.0031077600000000, 0.0021583000000000 ] - [ -0.0031440100000000, -0.0031605200000000, 0.0021666700000000 ] - [ -0.0031537100000000, -0.0032002900000000, 0.0022456600000000 ] - [ 0.0030364400000000, -0.0028039700000000, 0.0022920100000000 ] - [ 0.0095548800000000, 0.0084808500000000, -0.0065446700000000 ] - [ 0.0031631900000000, -0.0033435800000000, 0.0023443200000000 ] - [ 0.0032627500000000, -0.0034639900000000, 0.0023181600000000 ] - [ 0.0036253600000000, 0.0150322400000000, 0.0112737000000000 ] - [ -0.0032827100000000, 0.0035154100000000, 0.0021269900000000 ] - [ -0.0030428400000000, 0.0028486000000000, 0.0020962600000000 ] - [ -0.0031528700000000, 0.0029636400000000, 0.0020678300000000 ] - [ -0.0032144300000000, 0.0032807400000000, -0.0024124000000000 ] - [ -0.0031994200000000, 0.0032082500000000, -0.0022364500000000 ] - [ -0.0031394300000000, 0.0031434300000000, -0.0022115100000000 ] - [ -0.0031322000000000, 0.0031012600000000, -0.0021308400000000 ] - [ -0.0013694100000000, -0.0015493600000000, 0.0001763100000000 ] - [ -0.0019746700000000, -0.0017711900000000, 0.0003279600000000 ] - [ -0.0015282700000000, -0.0015356400000000, 0.0000022500000000 ] - [ -0.0016084000000000, -0.0012901100000000, -0.0001433700000000 ] - [ 0.0019746700000000, -0.0017711900000000, -0.0003279600000000 ] - [ 0.0013694100000000, -0.0015493600000000, -0.0001763100000000 ] - [ 0.0016084000000000, -0.0012901100000000, 0.0001433700000000 ] - [ 0.0015282700000000, -0.0015356400000000, -0.0000022500000000 ] - [ -0.0017473100000000, 0.0015681300000000, 0.0001706700000000 ] - [ -0.0011459900000000, 0.0013448800000000, 0.0003125100000000 ] - [ -0.0015876400000000, 0.0015799700000000, -0.0000038200000000 ] - [ -0.0015100600000000, 0.0018256600000000, -0.0001499800000000 ] - [ 0.0011459900000000, 0.0013448800000000, -0.0003125100000000 ] - [ 0.0017473100000000, 0.0015681300000000, -0.0001706700000000 ] - [ 0.0015100600000000, 0.0018256600000000, 0.0001499800000000 ] - [ 0.0015876400000000, 0.0015799700000000, 0.0000038200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000005600000000, -0.0000155700000000, 0.0000102800000000 ] - [ -0.0000005600000000, 0.0000155700000000, 0.0000102800000000 ] - [ 0.0000023200000000, -0.0000117300000000, 0.0000459100000000 ] - [ -0.0000023200000000, 0.0000117300000000, 0.0000459100000000 ] - [ -0.0000068100000000, -0.0040141400000000, -0.0046100900000000 ] - [ 0.0000068100000000, 0.0040141400000000, -0.0046100900000000 ] - [ 0.0000025200000000, 0.0006251300000000, -0.0000788600000000 ] - [ -0.0000025200000000, -0.0006251300000000, -0.0000788600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0394803200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000769600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001158100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005270100000000 ] - [ -0.0003539300000000, 0.0005678800000000, -0.0013158000000000 ] - [ -0.0003548600000000, -0.0005654600000000, -0.0013251300000000 ] - [ 0.0003548600000000, 0.0005654600000000, -0.0013251300000000 ] - [ 0.0003539300000000, -0.0005678800000000, -0.0013158000000000 ] - [ 0.0000018300000000, 0.0000007200000000, 0.0000216800000000 ] - [ 0.0000028400000000, -0.0000050400000000, 0.0000212000000000 ] - [ -0.0000028400000000, 0.0000050400000000, 0.0000212000000000 ] - [ -0.0000018300000000, -0.0000007200000000, 0.0000216800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001126400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000157800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000235000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000138800000000 ] - [ 0.0032110800000000, -0.0031476700000000, -0.0022305500000000 ] - [ 0.0031704300000000, -0.0031788700000000, -0.0022430400000000 ] - [ 0.0031565000000000, -0.0031770900000000, -0.0022391700000000 ] - [ 0.0031742800000000, -0.0031497700000000, -0.0022394900000000 ] - [ 0.0031020300000000, 0.0031527200000000, 0.0021570100000000 ] - [ 0.0031347900000000, 0.0031258400000000, 0.0021495100000000 ] - [ 0.0031406200000000, 0.0031246700000000, 0.0021530600000000 ] - [ 0.0031100100000000, 0.0031580400000000, 0.0021543200000000 ] - [ -0.0087328300000000, 0.0050950300000000, 0.0098955900000000 ] - [ -0.0029437100000000, -0.0032627200000000, -0.0018491000000000 ] - [ -0.0031651100000000, -0.0032945300000000, -0.0021898500000000 ] - [ -0.0032961000000000, -0.0025650900000000, -0.0018472300000000 ] - [ 0.0029437100000000, 0.0032627200000000, -0.0018491000000000 ] - [ 0.0087328300000000, -0.0050950300000000, 0.0098955900000000 ] - [ 0.0032961000000000, 0.0025650900000000, -0.0018472300000000 ] - [ 0.0031651100000000, 0.0032945300000000, -0.0021898500000000 ] - [ -0.0031347900000000, -0.0031258400000000, 0.0021495100000000 ] - [ -0.0031020300000000, -0.0031527200000000, 0.0021570100000000 ] - [ -0.0031100100000000, -0.0031580400000000, 0.0021543200000000 ] - [ -0.0031406200000000, -0.0031246700000000, 0.0021530600000000 ] - [ 0.0033720700000000, -0.0030334000000000, 0.0025346500000000 ] - [ -0.0027755400000000, -0.0116978900000000, 0.0144927800000000 ] - [ 0.0030280000000000, -0.0037341400000000, 0.0025455900000000 ] - [ 0.0031427100000000, -0.0030154600000000, 0.0022123900000000 ] - [ 0.0027755400000000, 0.0116978900000000, 0.0144927800000000 ] - [ -0.0033720700000000, 0.0030334000000000, 0.0025346500000000 ] - [ -0.0031427100000000, 0.0030154600000000, 0.0022123900000000 ] - [ -0.0030280000000000, 0.0037341400000000, 0.0025455900000000 ] - [ -0.0031704300000000, 0.0031788700000000, -0.0022430400000000 ] - [ -0.0032110800000000, 0.0031476700000000, -0.0022305500000000 ] - [ -0.0031742800000000, 0.0031497700000000, -0.0022394900000000 ] - [ -0.0031565000000000, 0.0031770900000000, -0.0022391700000000 ] - [ -0.0014909200000000, -0.0016507200000000, 0.0000942300000000 ] - [ -0.0017792100000000, -0.0013828900000000, 0.0005334100000000 ] - [ -0.0015985000000000, -0.0015159200000000, -0.0000098400000000 ] - [ -0.0015002100000000, -0.0017226300000000, 0.0001953900000000 ] - [ 0.0013456000000000, -0.0017280700000000, 0.0005107700000000 ] - [ 0.0016246500000000, -0.0014649800000000, 0.0000909600000000 ] - [ 0.0016186300000000, -0.0013902500000000, 0.0001948200000000 ] - [ 0.0015164400000000, -0.0015998200000000, -0.0000110100000000 ] - [ -0.0016246500000000, 0.0014649800000000, 0.0000909600000000 ] - [ -0.0013456000000000, 0.0017280700000000, 0.0005107700000000 ] - [ -0.0015164400000000, 0.0015998200000000, -0.0000110100000000 ] - [ -0.0016186300000000, 0.0013902500000000, 0.0001948200000000 ] - [ 0.0017792100000000, 0.0013828900000000, 0.0005334100000000 ] - [ 0.0014909200000000, 0.0016507200000000, 0.0000942300000000 ] - [ 0.0015002100000000, 0.0017226300000000, 0.0001953900000000 ] - [ 0.0015985000000000, 0.0015159200000000, -0.0000098400000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0362380200000000, -0.0246130900000000, -0.0270886200000000 ] - [ -0.0001889100000000, 0.0005178200000000, 0.0011253400000000 ] - [ 0.0009023100000000, 0.0001803200000000, 0.0000726100000000 ] - [ -0.0000301100000000, 0.0001020000000000, -0.0002666600000000 ] - [ 0.0004453100000000, -0.0003298500000000, 0.0001202600000000 ] - [ -0.0000639400000000, 0.0000217300000000, 0.0001071800000000 ] - [ 0.0001466900000000, -0.0000205000000000, 0.0000351900000000 ] - [ -0.0001119000000000, 0.0000582400000000, 0.0000364600000000 ] - [ -0.0000234400000000, -0.0000422200000000, 0.0000540000000000 ] - [ -0.0000096500000000, -0.0000566100000000, 0.0000194100000000 ] - [ -0.0000121300000000, 0.0000107600000000, 0.0000088900000000 ] - [ 0.0000151400000000, 0.0000024100000000, 0.0000310100000000 ] - [ 0.0001215400000000, 0.0000460500000000, 0.0000255500000000 ] - [ -0.0000090800000000, -0.0000326500000000, -0.0000031300000000 ] - [ 0.0000514300000000, 0.0000408900000000, -0.0000013100000000 ] - [ -0.0000496400000000, -0.0000221700000000, 0.0000254900000000 ] - [ 0.0116351100000000, 0.0088493100000000, -0.0082302200000000 ] - [ -0.0003040600000000, 0.0000080400000000, 0.0001397300000000 ] - [ 0.0003521000000000, -0.0001337700000000, 0.0001128600000000 ] - [ -0.0001867000000000, -0.0002161100000000, -0.0005856600000000 ] - [ 0.0000885400000000, -0.0001223500000000, -0.0002132700000000 ] - [ 0.0073964400000000, 0.0068122400000000, 0.0059498200000000 ] - [ -0.0001290600000000, 0.0000039000000000, 0.0001338800000000 ] - [ 0.0000759900000000, 0.0001091600000000, 0.0000106200000000 ] - [ -0.0703732700000000, 0.0036566200000000, 0.0269463800000000 ] - [ 0.0035626100000000, -0.0032576600000000, -0.0024050100000000 ] - [ 0.0030499800000000, -0.0032460600000000, -0.0021213800000000 ] - [ 0.0034628400000000, -0.0029097800000000, -0.0022470400000000 ] - [ -0.0007692300000000, 0.0032263000000000, 0.0024307400000000 ] - [ 0.0037436500000000, 0.0033677800000000, 0.0026414400000000 ] - [ 0.0026288100000000, 0.0029662500000000, 0.0020473500000000 ] - [ 0.0031915500000000, 0.0033424400000000, 0.0023994400000000 ] - [ -0.0032637400000000, -0.0032274800000000, -0.0025033600000000 ] - [ -0.0030930100000000, -0.0031608000000000, -0.0021760700000000 ] - [ -0.0032159900000000, -0.0031963900000000, -0.0023355300000000 ] - [ -0.0031423000000000, -0.0031648100000000, -0.0022341700000000 ] - [ 0.0030780800000000, 0.0032275400000000, -0.0022967100000000 ] - [ 0.0032237800000000, 0.0032024500000000, -0.0023634700000000 ] - [ 0.0030994400000000, 0.0031568200000000, -0.0022379500000000 ] - [ 0.0032129800000000, 0.0031625700000000, -0.0022645300000000 ] - [ 0.0014386300000000, -0.0032178900000000, -0.0039258100000000 ] - [ 0.0009108600000000, -0.0029725300000000, 0.0049543300000000 ] - [ -0.0033501000000000, -0.0033546500000000, 0.0022294700000000 ] - [ -0.0032429300000000, -0.0033427700000000, 0.0023242300000000 ] - [ 0.0026792900000000, -0.0029343000000000, 0.0016005700000000 ] - [ 0.0034549700000000, -0.0030575000000000, 0.0021586300000000 ] - [ 0.0030560200000000, -0.0030544600000000, 0.0019913700000000 ] - [ 0.0032054500000000, -0.0031679200000000, 0.0022393100000000 ] - [ -0.0033338900000000, 0.0032779600000000, 0.0024814700000000 ] - [ -0.0029645200000000, 0.0032058100000000, 0.0020175200000000 ] - [ -0.0032361900000000, 0.0031997500000000, 0.0022827700000000 ] - [ -0.0030504300000000, 0.0030135100000000, 0.0020170100000000 ] - [ -0.0010933700000000, 0.0007376300000000, -0.0007916500000000 ] - [ -0.0003011700000000, 0.0052529200000000, -0.0013750000000000 ] - [ -0.0019626100000000, 0.0052195200000000, -0.0023796500000000 ] - [ -0.0028066700000000, 0.0027517600000000, -0.0018305000000000 ] - [ -0.0010027700000000, -0.0017210700000000, -0.0001946800000000 ] - [ -0.0020115200000000, -0.0015531200000000, -0.0001560500000000 ] - [ -0.0014076200000000, -0.0010606700000000, 0.0002043100000000 ] - [ -0.0017592800000000, -0.0015476000000000, -0.0000372900000000 ] - [ 0.0014076900000000, -0.0012240100000000, 0.0005304300000000 ] - [ 0.0016732100000000, -0.0017190300000000, -0.0000234200000000 ] - [ 0.0015405900000000, -0.0018152600000000, 0.0002890200000000 ] - [ 0.0015683500000000, -0.0014632200000000, -0.0000532400000000 ] - [ -0.0012113800000000, 0.0013867200000000, 0.0001583000000000 ] - [ -0.0018911700000000, 0.0015173500000000, 0.0002469900000000 ] - [ -0.0015081800000000, 0.0017289700000000, 0.0001994400000000 ] - [ -0.0016445100000000, 0.0015687100000000, 0.0000326100000000 ] - [ 0.0050092800000000, 0.0012754600000000, 0.0020076000000000 ] - [ 0.0039586800000000, 0.0015215200000000, -0.0018598700000000 ] - [ 0.0016064100000000, 0.0017412000000000, -0.0002774100000000 ] - [ 0.0015227500000000, 0.0014878700000000, 0.0000396700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0367249200000000, 0.0253164500000000, 0.0278348800000000 ] - [ 0.0002046200000000, -0.0005182100000000, -0.0011271500000000 ] - [ -0.0009000300000000, -0.0001925000000000, -0.0000771600000000 ] - [ 0.0000310500000000, -0.0001023900000000, 0.0002640000000000 ] - [ -0.0004470200000000, 0.0003275500000000, -0.0001202500000000 ] - [ 0.0000652400000000, -0.0000223100000000, -0.0001054500000000 ] - [ -0.0001464100000000, 0.0000214400000000, -0.0000352100000000 ] - [ 0.0001108400000000, -0.0000581000000000, -0.0000355800000000 ] - [ 0.0000229800000000, 0.0000416100000000, -0.0000533700000000 ] - [ 0.0000119800000000, 0.0000579300000000, -0.0000193000000000 ] - [ 0.0000101100000000, -0.0000103800000000, -0.0000086400000000 ] - [ -0.0000163300000000, -0.0000020100000000, -0.0000307400000000 ] - [ -0.0001218000000000, -0.0000473000000000, -0.0000259600000000 ] - [ 0.0000084900000000, 0.0000326500000000, 0.0000032600000000 ] - [ -0.0000509900000000, -0.0000380400000000, 0.0000015300000000 ] - [ 0.0000487800000000, 0.0000235700000000, -0.0000251300000000 ] - [ -0.0118742200000000, -0.0092145500000000, 0.0085626400000000 ] - [ 0.0003052300000000, -0.0000116200000000, -0.0001391400000000 ] - [ -0.0003543400000000, 0.0001377000000000, -0.0001151300000000 ] - [ 0.0001876100000000, 0.0002185200000000, 0.0005821800000000 ] - [ -0.0000883500000000, 0.0001235200000000, 0.0002156900000000 ] - [ -0.0071084200000000, -0.0063698600000000, -0.0055588900000000 ] - [ 0.0001272700000000, -0.0000071000000000, -0.0001333500000000 ] - [ -0.0000735500000000, -0.0001110100000000, -0.0000123000000000 ] - [ 0.0770449700000000, -0.0108102200000000, -0.0327546200000000 ] - [ 0.0027573100000000, -0.0030631400000000, -0.0020004600000000 ] - [ 0.0032635500000000, -0.0030637300000000, -0.0022773700000000 ] - [ 0.0028526900000000, -0.0034040600000000, -0.0021518100000000 ] - [ 0.0071490300000000, 0.0030832100000000, 0.0019635600000000 ] - [ 0.0025792600000000, 0.0029550500000000, 0.0017656400000000 ] - [ 0.0036893300000000, 0.0033600900000000, 0.0023406000000000 ] - [ 0.0031212400000000, 0.0029749900000000, 0.0019994600000000 ] - [ -0.0030455500000000, -0.0030902500000000, -0.0018963700000000 ] - [ -0.0032170200000000, -0.0031547200000000, -0.0022246700000000 ] - [ -0.0030978000000000, -0.0031111000000000, -0.0020588500000000 ] - [ -0.0031692300000000, -0.0031430100000000, -0.0021573400000000 ] - [ 0.0032346700000000, 0.0030890200000000, -0.0021067600000000 ] - [ 0.0030854000000000, 0.0031126200000000, -0.0020363400000000 ] - [ 0.0032127200000000, 0.0031539700000000, -0.0021573900000000 ] - [ 0.0030987600000000, 0.0031438500000000, -0.0021251600000000 ] - [ -0.0078029000000000, -0.0030744600000000, 0.0084023200000000 ] - [ -0.0071970500000000, -0.0033544000000000, -0.0005118000000000 ] - [ -0.0029623000000000, -0.0029556900000000, 0.0021687900000000 ] - [ -0.0030724100000000, -0.0029733600000000, 0.0020751800000000 ] - [ 0.0036289900000000, -0.0033844400000000, 0.0028028600000000 ] - [ 0.0028554600000000, -0.0032550100000000, 0.0022377300000000 ] - [ 0.0032589400000000, -0.0032544000000000, 0.0024052700000000 ] - [ 0.0031050700000000, -0.0031385300000000, 0.0021512200000000 ] - [ -0.0029782400000000, 0.0030372800000000, 0.0019216800000000 ] - [ -0.0033444400000000, 0.0031115500000000, 0.0023827500000000 ] - [ -0.0030768000000000, 0.0031102000000000, 0.0021109300000000 ] - [ -0.0032601400000000, 0.0032913700000000, 0.0023734900000000 ] - [ -0.0052411800000000, 0.0055960400000000, -0.0036172600000000 ] - [ -0.0059896600000000, 0.0011008100000000, -0.0030273200000000 ] - [ -0.0043612100000000, 0.0010806000000000, -0.0020192000000000 ] - [ -0.0034998300000000, 0.0035564500000000, -0.0025654900000000 ] - [ -0.0021002700000000, -0.0013927400000000, 0.0001981100000000 ] - [ -0.0010958800000000, -0.0015549200000000, 0.0001549700000000 ] - [ -0.0016956800000000, -0.0020305200000000, -0.0001968200000000 ] - [ -0.0013509800000000, -0.0015588200000000, 0.0000374500000000 ] - [ 0.0016992000000000, -0.0018849300000000, -0.0005297700000000 ] - [ 0.0014354200000000, -0.0013878900000000, 0.0000265500000000 ] - [ 0.0015651700000000, -0.0012905700000000, -0.0002839700000000 ] - [ 0.0015402400000000, -0.0016437700000000, 0.0000541700000000 ] - [ -0.0018951600000000, 0.0017209200000000, -0.0001508400000000 ] - [ -0.0012141000000000, 0.0015911300000000, -0.0002463800000000 ] - [ -0.0015985100000000, 0.0013764400000000, -0.0001971800000000 ] - [ -0.0014647300000000, 0.0015378700000000, -0.0000318800000000 ] - [ -0.0019979800000000, 0.0018333200000000, -0.0020997600000000 ] - [ -0.0007624200000000, 0.0015811700000000, 0.0017751700000000 ] - [ 0.0015006100000000, 0.0013630600000000, 0.0002759100000000 ] - [ 0.0015855800000000, 0.0016181200000000, -0.0000404800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0243015300000000, 0.0243015300000000, 0.0349235000000000 ] - [ 0.0004562700000000, -0.0003573400000000, 0.0009860100000000 ] - [ 0.0003573400000000, -0.0004562700000000, 0.0009860100000000 ] - [ 0.0001072700000000, -0.0001072700000000, 0.0003039700000000 ] - [ -0.0007054400000000, 0.0007054400000000, -0.0004729200000000 ] - [ 0.0000206900000000, 0.0001373400000000, -0.0002030600000000 ] - [ -0.0001373400000000, -0.0000206900000000, -0.0002030600000000 ] - [ 0.0001355800000000, -0.0001355800000000, -0.0000702200000000 ] - [ 0.0000523300000000, 0.0000391100000000, -0.0000437200000000 ] - [ 0.0001042100000000, 0.0002117100000000, -0.0000539800000000 ] - [ -0.0000354800000000, -0.0000572000000000, -0.0000506400000000 ] - [ -0.0000004500000000, 0.0000221700000000, -0.0000496500000000 ] - [ -0.0002117100000000, -0.0001042100000000, -0.0000539800000000 ] - [ -0.0000221700000000, 0.0000004500000000, -0.0000496500000000 ] - [ -0.0000391100000000, -0.0000523300000000, -0.0000437200000000 ] - [ 0.0000572000000000, 0.0000354800000000, -0.0000506400000000 ] - [ -0.0090721200000000, -0.0089899400000000, 0.0122892900000000 ] - [ 0.0001120700000000, 0.0000917600000000, 0.0000023300000000 ] - [ 0.0000819800000000, 0.0001886300000000, 0.0003369100000000 ] - [ 0.0001392200000000, 0.0000852300000000, 0.0003421300000000 ] - [ -0.0001886300000000, -0.0000819800000000, 0.0003369100000000 ] - [ 0.0089899400000000, 0.0090721200000000, 0.0122892900000000 ] - [ -0.0000852300000000, -0.0001392200000000, 0.0003421300000000 ] - [ -0.0000917600000000, -0.0001120700000000, 0.0000023300000000 ] - [ 0.0333758200000000, -0.0333758200000000, -0.0764504600000000 ] - [ 0.0029644700000000, -0.0032357800000000, -0.0023602300000000 ] - [ 0.0032357800000000, -0.0029644700000000, -0.0023602300000000 ] - [ 0.0031123300000000, -0.0031123300000000, -0.0022867900000000 ] - [ 0.0029229600000000, 0.0093647000000000, 0.0076361500000000 ] - [ 0.0027302600000000, 0.0031283300000000, 0.0017124800000000 ] - [ 0.0033079600000000, 0.0004337000000000, 0.0036037600000000 ] - [ 0.0029601300000000, 0.0030376800000000, 0.0020153300000000 ] - [ -0.0028601800000000, -0.0030650000000000, -0.0016728200000000 ] - [ -0.0031824000000000, -0.0031189300000000, -0.0019852000000000 ] - [ -0.0030177500000000, -0.0029988500000000, -0.0018032700000000 ] - [ -0.0031196600000000, -0.0030839400000000, -0.0020294300000000 ] - [ 0.0030650000000000, 0.0028601800000000, -0.0016728200000000 ] - [ 0.0029988500000000, 0.0030177500000000, -0.0018032700000000 ] - [ 0.0031189300000000, 0.0031824000000000, -0.0019852000000000 ] - [ 0.0030839400000000, 0.0031196600000000, -0.0020294300000000 ] - [ -0.0093647000000000, -0.0029229600000000, 0.0076361500000000 ] - [ -0.0004337000000000, -0.0033079600000000, 0.0036037600000000 ] - [ -0.0031283300000000, -0.0027302600000000, 0.0017124800000000 ] - [ -0.0030376800000000, -0.0029601300000000, 0.0020153300000000 ] - [ 0.0037609400000000, -0.0037609400000000, 0.0038283100000000 ] - [ 0.0031981500000000, -0.0033629100000000, 0.0026509100000000 ] - [ 0.0033629100000000, -0.0031981500000000, 0.0026509100000000 ] - [ 0.0031116400000000, -0.0031116400000000, 0.0021332900000000 ] - [ -0.0028811300000000, 0.0028811300000000, 0.0019741600000000 ] - [ -0.0033422300000000, 0.0030716900000000, 0.0023460200000000 ] - [ -0.0030716900000000, 0.0033422300000000, 0.0023460200000000 ] - [ -0.0033325500000000, 0.0033325500000000, 0.0024604200000000 ] - [ -0.0045852500000000, 0.0045852500000000, -0.0079480900000000 ] - [ -0.0039932600000000, 0.0029779600000000, -0.0034401600000000 ] - [ -0.0029779600000000, 0.0039932600000000, -0.0034401600000000 ] - [ -0.0035263100000000, 0.0035263100000000, -0.0026159200000000 ] - [ -0.0018222800000000, -0.0031322500000000, 0.0017542500000000 ] - [ -0.0012661000000000, -0.0014040000000000, 0.0003992000000000 ] - [ -0.0017807200000000, 0.0001131900000000, 0.0014600700000000 ] - [ -0.0015336300000000, -0.0017047900000000, 0.0001585000000000 ] - [ 0.0018687300000000, -0.0018687300000000, -0.0008246500000000 ] - [ 0.0013010100000000, -0.0015884200000000, -0.0004639800000000 ] - [ 0.0015884200000000, -0.0013010100000000, -0.0004639800000000 ] - [ 0.0015178100000000, -0.0015178100000000, -0.0001890100000000 ] - [ -0.0018539300000000, 0.0018539300000000, -0.0007151200000000 ] - [ -0.0011855800000000, 0.0016529000000000, -0.0004720200000000 ] - [ -0.0016529000000000, 0.0011855800000000, -0.0004720200000000 ] - [ -0.0014870800000000, 0.0014870800000000, -0.0001808500000000 ] - [ 0.0031322500000000, 0.0018222800000000, 0.0017542500000000 ] - [ -0.0001131900000000, 0.0017807200000000, 0.0014600700000000 ] - [ 0.0014040000000000, 0.0012661000000000, 0.0003992000000000 ] - [ 0.0017047900000000, 0.0015336300000000, 0.0001585000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0236439600000000, -0.0236439600000000, -0.0345231700000000 ] - [ -0.0004391900000000, 0.0003598300000000, -0.0009991400000000 ] - [ -0.0003598300000000, 0.0004391900000000, -0.0009991400000000 ] - [ -0.0001090800000000, 0.0001090800000000, -0.0003056500000000 ] - [ 0.0007080400000000, -0.0007080400000000, 0.0004771200000000 ] - [ -0.0000187800000000, -0.0001376600000000, 0.0002050500000000 ] - [ 0.0001376600000000, 0.0000187800000000, 0.0002050500000000 ] - [ -0.0001370700000000, 0.0001370700000000, 0.0000711600000000 ] - [ -0.0000525100000000, -0.0000385500000000, 0.0000433200000000 ] - [ -0.0000935000000000, -0.0002118300000000, 0.0000538000000000 ] - [ 0.0000337400000000, 0.0000575300000000, 0.0000515800000000 ] - [ 0.0000041700000000, -0.0000222800000000, 0.0000492000000000 ] - [ 0.0002118300000000, 0.0000935000000000, 0.0000538000000000 ] - [ 0.0000222800000000, -0.0000041700000000, 0.0000492000000000 ] - [ 0.0000385500000000, 0.0000525100000000, 0.0000433200000000 ] - [ -0.0000575300000000, -0.0000337400000000, 0.0000515800000000 ] - [ 0.0087448700000000, 0.0086508300000000, -0.0120832700000000 ] - [ -0.0001107400000000, -0.0000920100000000, -0.0000054000000000 ] - [ -0.0000824500000000, -0.0001903500000000, -0.0003344100000000 ] - [ -0.0001390400000000, -0.0000856200000000, -0.0003400900000000 ] - [ 0.0001903500000000, 0.0000824500000000, -0.0003344100000000 ] - [ -0.0086508300000000, -0.0087448700000000, -0.0120832700000000 ] - [ 0.0000856200000000, 0.0001390400000000, -0.0003400900000000 ] - [ 0.0000920100000000, 0.0001107400000000, -0.0000054000000000 ] - [ -0.0263362300000000, 0.0263362300000000, 0.0714048800000000 ] - [ 0.0033430500000000, -0.0030678000000000, -0.0020244600000000 ] - [ 0.0030678000000000, -0.0033430500000000, -0.0020244600000000 ] - [ 0.0031974700000000, -0.0031974700000000, -0.0021056800000000 ] - [ 0.0033750000000000, -0.0029752900000000, -0.0032071000000000 ] - [ 0.0035794800000000, 0.0031772300000000, 0.0026765400000000 ] - [ 0.0030060000000000, 0.0058742000000000, 0.0007933000000000 ] - [ 0.0033488400000000, 0.0032749500000000, 0.0023790700000000 ] - [ -0.0034516700000000, -0.0032445500000000, -0.0027199600000000 ] - [ -0.0031253600000000, -0.0031948900000000, -0.0024039600000000 ] - [ -0.0032957400000000, -0.0033101700000000, -0.0025861800000000 ] - [ -0.0031874100000000, -0.0032218500000000, -0.0023521200000000 ] - [ 0.0032445500000000, 0.0034516700000000, -0.0027199600000000 ] - [ 0.0033101700000000, 0.0032957400000000, -0.0025861800000000 ] - [ 0.0031948900000000, 0.0031253600000000, -0.0024039600000000 ] - [ 0.0032218500000000, 0.0031874100000000, -0.0023521200000000 ] - [ 0.0029752900000000, -0.0033750000000000, -0.0032071000000000 ] - [ -0.0058742000000000, -0.0030060000000000, 0.0007933000000000 ] - [ -0.0031772300000000, -0.0035794800000000, 0.0026765400000000 ] - [ -0.0032749500000000, -0.0033488400000000, 0.0023790700000000 ] - [ 0.0025443600000000, -0.0025443600000000, 0.0005432000000000 ] - [ 0.0031082100000000, -0.0029477400000000, 0.0017292500000000 ] - [ 0.0029477400000000, -0.0031082100000000, 0.0017292500000000 ] - [ 0.0031943900000000, -0.0031943900000000, 0.0022473700000000 ] - [ -0.0034291300000000, 0.0034291300000000, 0.0024113200000000 ] - [ -0.0029641500000000, 0.0032416900000000, 0.0020395600000000 ] - [ -0.0032416900000000, 0.0029641500000000, 0.0020395600000000 ] - [ -0.0029719300000000, 0.0029719300000000, 0.0019159400000000 ] - [ -0.0017440500000000, 0.0017440500000000, 0.0034936800000000 ] - [ -0.0023166900000000, 0.0033306800000000, -0.0009566600000000 ] - [ -0.0033306800000000, 0.0023166900000000, -0.0009566600000000 ] - [ -0.0027799900000000, 0.0027799900000000, -0.0017735000000000 ] - [ -0.0012833300000000, 0.0000875600000000, -0.0017939000000000 ] - [ -0.0018382900000000, -0.0017051400000000, -0.0004030100000000 ] - [ -0.0013227400000000, -0.0032764100000000, -0.0014891100000000 ] - [ -0.0015753000000000, -0.0014024700000000, -0.0001636500000000 ] - [ 0.0012385200000000, -0.0012385200000000, 0.0008323400000000 ] - [ 0.0018066800000000, -0.0015169900000000, 0.0004698000000000 ] - [ 0.0015169900000000, -0.0018066800000000, 0.0004698000000000 ] - [ 0.0015930300000000, -0.0015930300000000, 0.0001948800000000 ] - [ -0.0012557400000000, 0.0012557400000000, 0.0007237300000000 ] - [ -0.0019188500000000, 0.0014563900000000, 0.0004752000000000 ] - [ -0.0014563900000000, 0.0019188500000000, 0.0004752000000000 ] - [ -0.0016215500000000, 0.0016215500000000, 0.0001859400000000 ] - [ -0.0000875600000000, 0.0012833300000000, -0.0017939000000000 ] - [ 0.0032764100000000, 0.0013227400000000, -0.0014891100000000 ] - [ 0.0017051400000000, 0.0018382900000000, -0.0004030100000000 ] - [ 0.0014024700000000, 0.0015753000000000, -0.0001636500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005477400000000, 0.0014086600000000, -0.0021006300000000 ] - [ 0.0010769100000000, -0.0008315900000000, 0.0006268900000000 ] - [ 0.0000115700000000, -0.0001628000000000, -0.0000374400000000 ] - [ 0.0000594000000000, 0.0000148800000000, -0.0000016800000000 ] - [ -0.0005477400000000, 0.0014086600000000, 0.0021006300000000 ] - [ 0.0010769100000000, -0.0008315900000000, -0.0006268900000000 ] - [ 0.0000115700000000, -0.0001628000000000, 0.0000374400000000 ] - [ 0.0000594000000000, 0.0000148800000000, 0.0000016800000000 ] - [ 0.0001809200000000, 0.0001742700000000, 0.0000673700000000 ] - [ -0.0001325000000000, -0.0004323000000000, -0.0002175000000000 ] - [ 0.0000722500000000, 0.0000125900000000, -0.0000413700000000 ] - [ -0.0000849700000000, -0.0000669900000000, 0.0000592200000000 ] - [ 0.0000114800000000, -0.0000961700000000, -0.0000924800000000 ] - [ 0.0000254000000000, 0.0000113700000000, 0.0000419200000000 ] - [ -0.0002088700000000, -0.0002832600000000, 0.0001714000000000 ] - [ 0.0002719900000000, 0.0002497400000000, -0.0001664100000000 ] - [ 0.0000114800000000, -0.0000961700000000, 0.0000924800000000 ] - [ 0.0000254000000000, 0.0000113700000000, -0.0000419200000000 ] - [ -0.0002088700000000, -0.0002832600000000, -0.0001714000000000 ] - [ 0.0002719900000000, 0.0002497400000000, 0.0001664100000000 ] - [ 0.0001809200000000, 0.0001742700000000, -0.0000673700000000 ] - [ -0.0001325000000000, -0.0004323000000000, 0.0002175000000000 ] - [ 0.0000722500000000, 0.0000125900000000, 0.0000413700000000 ] - [ -0.0000849700000000, -0.0000669900000000, -0.0000592200000000 ] - [ 0.0037089300000000, -0.0034377000000000, -0.0024771600000000 ] - [ 0.0027209500000000, -0.0030039200000000, -0.0019393300000000 ] - [ 0.0032901900000000, -0.0031987400000000, -0.0024199500000000 ] - [ 0.0029507600000000, -0.0032439100000000, -0.0021813700000000 ] - [ 0.0034986300000000, 0.0033039800000000, 0.0024952200000000 ] - [ 0.0028365500000000, 0.0029844700000000, 0.0018574100000000 ] - [ 0.0031949400000000, 0.0031674700000000, 0.0022891500000000 ] - [ 0.0030681500000000, 0.0031246400000000, 0.0021363700000000 ] - [ -0.0032975700000000, -0.0035038700000000, -0.0025165500000000 ] - [ -0.0030584800000000, -0.0029280000000000, -0.0019689600000000 ] - [ -0.0031534600000000, -0.0030013600000000, -0.0022267700000000 ] - [ -0.0031379100000000, -0.0032668800000000, -0.0021623100000000 ] - [ 0.0034986300000000, 0.0033039800000000, -0.0024952200000000 ] - [ 0.0028365500000000, 0.0029844700000000, -0.0018574100000000 ] - [ 0.0031949400000000, 0.0031674700000000, -0.0022891500000000 ] - [ 0.0030681500000000, 0.0031246400000000, -0.0021363700000000 ] - [ -0.0032975700000000, -0.0035038700000000, 0.0025165500000000 ] - [ -0.0030584800000000, -0.0029280000000000, 0.0019689600000000 ] - [ -0.0031534600000000, -0.0030013600000000, 0.0022267700000000 ] - [ -0.0031379100000000, -0.0032668800000000, 0.0021623100000000 ] - [ 0.0037089300000000, -0.0034377000000000, 0.0024771600000000 ] - [ 0.0027209500000000, -0.0030039200000000, 0.0019393300000000 ] - [ 0.0032901900000000, -0.0031987400000000, 0.0024199500000000 ] - [ 0.0029507600000000, -0.0032439100000000, 0.0021813700000000 ] - [ 0.0003035300000000, 0.0029696600000000, 0.0037689700000000 ] - [ -0.0007634800000000, 0.0036438000000000, 0.0004801500000000 ] - [ -0.0030907500000000, 0.0031324400000000, 0.0020427000000000 ] - [ -0.0031866100000000, 0.0031445300000000, 0.0023535400000000 ] - [ 0.0003035300000000, 0.0029696600000000, -0.0037689700000000 ] - [ -0.0007634800000000, 0.0036438000000000, -0.0004801500000000 ] - [ -0.0030907500000000, 0.0031324400000000, -0.0020427000000000 ] - [ -0.0031866100000000, 0.0031445300000000, -0.0023535400000000 ] - [ -0.0206607700000000, -0.0015669200000000, 0.0000000000000000 ] - [ -0.0007724500000000, -0.0015030400000000, 0.0000000000000000 ] - [ -0.0017661100000000, -0.0015053300000000, 0.0000000000000000 ] - [ -0.0012776500000000, -0.0015894100000000, 0.0000000000000000 ] - [ 0.0016728800000000, -0.0015844700000000, 0.0000000000000000 ] - [ 0.0014464200000000, -0.0015523600000000, 0.0000000000000000 ] - [ 0.0016478500000000, -0.0015365600000000, 0.0000000000000000 ] - [ 0.0014989100000000, -0.0016082200000000, 0.0000000000000000 ] - [ -0.0017153700000000, 0.0015506000000000, 0.0000000000000000 ] - [ -0.0014301700000000, 0.0015022900000000, 0.0000000000000000 ] - [ -0.0016397100000000, 0.0015191800000000, 0.0000000000000000 ] - [ -0.0014698200000000, 0.0015728900000000, 0.0000000000000000 ] - [ 0.0026854400000000, 0.0031105400000000, 0.0000000000000000 ] - [ 0.0025610600000000, -0.0002888900000000, 0.0000000000000000 ] - [ 0.0027698800000000, -0.0002681200000000, 0.0000000000000000 ] - [ 0.0032091600000000, 0.0039777800000000, 0.0000000000000000 ]- atom: 57 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005349000000000, -0.0014306900000000, 0.0021064400000000 ] - [ -0.0010884200000000, 0.0008169300000000, -0.0006190200000000 ] - [ -0.0000291800000000, 0.0001450100000000, 0.0000343600000000 ] - [ -0.0000741300000000, -0.0000318300000000, 0.0000018800000000 ] - [ 0.0005349000000000, -0.0014306900000000, -0.0021064400000000 ] - [ -0.0010884200000000, 0.0008169300000000, 0.0006190200000000 ] - [ -0.0000291800000000, 0.0001450100000000, -0.0000343600000000 ] - [ -0.0000741300000000, -0.0000318300000000, -0.0000018800000000 ] - [ -0.0001897100000000, -0.0001851500000000, -0.0000659200000000 ] - [ 0.0001066000000000, 0.0004134300000000, 0.0002163100000000 ] - [ -0.0000857400000000, -0.0000287700000000, 0.0000417200000000 ] - [ 0.0000594700000000, 0.0000493800000000, -0.0000592400000000 ] - [ -0.0000309000000000, 0.0000673200000000, 0.0000934400000000 ] - [ -0.0000439800000000, -0.0000435200000000, -0.0000427200000000 ] - [ 0.0001935300000000, 0.0002808000000000, -0.0001733100000000 ] - [ -0.0002892700000000, -0.0002572900000000, 0.0001673100000000 ] - [ -0.0000309000000000, 0.0000673200000000, -0.0000934400000000 ] - [ -0.0000439800000000, -0.0000435200000000, 0.0000427200000000 ] - [ 0.0001935300000000, 0.0002808000000000, 0.0001733100000000 ] - [ -0.0002892700000000, -0.0002572900000000, -0.0001673100000000 ] - [ -0.0001897100000000, -0.0001851500000000, 0.0000659200000000 ] - [ 0.0001066000000000, 0.0004134300000000, -0.0002163100000000 ] - [ -0.0000857400000000, -0.0000287700000000, -0.0000417200000000 ] - [ 0.0000594700000000, 0.0000493800000000, 0.0000592400000000 ] - [ 0.0025872500000000, -0.0028617600000000, -0.0019347200000000 ] - [ 0.0035910000000000, -0.0033402800000000, -0.0024850400000000 ] - [ 0.0029846400000000, -0.0031300000000000, -0.0019854900000000 ] - [ 0.0033245100000000, -0.0030800700000000, -0.0022094200000000 ] - [ 0.0027998500000000, 0.0029823600000000, 0.0019049500000000 ] - [ 0.0034680500000000, 0.0033289100000000, 0.0025638600000000 ] - [ 0.0030805800000000, 0.0031196200000000, 0.0021068000000000 ] - [ 0.0032119700000000, 0.0031605000000000, 0.0022565300000000 ] - [ -0.0030329700000000, -0.0028235100000000, -0.0018862900000000 ] - [ -0.0032952200000000, -0.0034118100000000, -0.0024493500000000 ] - [ -0.0031639500000000, -0.0033140200000000, -0.0021685300000000 ] - [ -0.0031713900000000, -0.0030600400000000, -0.0022323600000000 ] - [ 0.0027998500000000, 0.0029823600000000, -0.0019049500000000 ] - [ 0.0034680500000000, 0.0033289100000000, -0.0025638600000000 ] - [ 0.0030805800000000, 0.0031196200000000, -0.0021068000000000 ] - [ 0.0032119700000000, 0.0031605000000000, -0.0022565300000000 ] - [ -0.0030329700000000, -0.0028235100000000, 0.0018862900000000 ] - [ -0.0032952200000000, -0.0034118100000000, 0.0024493500000000 ] - [ -0.0031639500000000, -0.0033140200000000, 0.0021685300000000 ] - [ -0.0031713900000000, -0.0030600400000000, 0.0022323600000000 ] - [ 0.0025872500000000, -0.0028617600000000, 0.0019347200000000 ] - [ 0.0035910000000000, -0.0033402800000000, 0.0024850400000000 ] - [ 0.0029846400000000, -0.0031300000000000, 0.0019854900000000 ] - [ 0.0033245100000000, -0.0030800700000000, 0.0022094200000000 ] - [ -0.0067374400000000, 0.0033075900000000, 0.0005506100000000 ] - [ -0.0054888700000000, 0.0026684700000000, 0.0038486400000000 ] - [ -0.0032258200000000, 0.0031500200000000, 0.0023506100000000 ] - [ -0.0031281400000000, 0.0031450100000000, 0.0020456100000000 ] - [ -0.0067374400000000, 0.0033075900000000, -0.0005506100000000 ] - [ -0.0054888700000000, 0.0026684700000000, -0.0038486400000000 ] - [ -0.0032258200000000, 0.0031500200000000, -0.0023506100000000 ] - [ -0.0031281400000000, 0.0031450100000000, -0.0020456100000000 ] - [ 0.0188479200000000, -0.0003512500000000, 0.0000000000000000 ] - [ -0.0023511200000000, -0.0016185000000000, 0.0000000000000000 ] - [ -0.0013607800000000, -0.0016181800000000, 0.0000000000000000 ] - [ -0.0018487900000000, -0.0015326500000000, 0.0000000000000000 ] - [ 0.0014115600000000, -0.0015377500000000, 0.0000000000000000 ] - [ 0.0016399300000000, -0.0015701700000000, 0.0000000000000000 ] - [ 0.0014422000000000, -0.0015863100000000, 0.0000000000000000 ] - [ 0.0015906900000000, -0.0015132300000000, 0.0000000000000000 ] - [ -0.0014046700000000, 0.0015384200000000, 0.0000000000000000 ] - [ -0.0016925400000000, 0.0015876600000000, 0.0000000000000000 ] - [ -0.0014880900000000, 0.0015708300000000, 0.0000000000000000 ] - [ -0.0016576700000000, 0.0015146000000000, 0.0000000000000000 ] - [ 0.0003932800000000, -0.0000378100000000, 0.0000000000000000 ] - [ 0.0005327200000000, 0.0033583800000000, 0.0000000000000000 ] - [ 0.0003132100000000, 0.0033808900000000, 0.0000000000000000 ] - [ -0.0001022800000000, -0.0008581500000000, 0.0000000000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0014102600000000, -0.0014102600000000, 0.0034818700000000 ] - [ 0.0007675400000000, -0.0005234700000000, 0.0005028100000000 ] - [ -0.0005234700000000, 0.0007675400000000, 0.0005028100000000 ] - [ 0.0000310600000000, 0.0000310600000000, -0.0000627100000000 ] - [ 0.0013658700000000, 0.0013658700000000, 0.0034467500000000 ] - [ -0.0007739400000000, 0.0005129600000000, 0.0004992700000000 ] - [ 0.0005129600000000, -0.0007739400000000, 0.0004992700000000 ] - [ -0.0000456200000000, -0.0000456200000000, -0.0000623900000000 ] - [ 0.0001243300000000, 0.0001689400000000, 0.0000611400000000 ] - [ -0.0002263000000000, 0.0003082900000000, 0.0004846500000000 ] - [ 0.0000045100000000, -0.0000076500000000, -0.0000401400000000 ] - [ -0.0001883800000000, -0.0001534300000000, 0.0001626800000000 ] - [ 0.0001689400000000, 0.0001243300000000, 0.0000611400000000 ] - [ -0.0000076500000000, 0.0000045100000000, -0.0000401400000000 ] - [ 0.0003082900000000, -0.0002263000000000, 0.0004846500000000 ] - [ -0.0001534300000000, -0.0001883800000000, 0.0001626800000000 ] - [ -0.0001782000000000, -0.0001438600000000, 0.0000606900000000 ] - [ -0.0000059100000000, -0.0000236500000000, -0.0000416400000000 ] - [ -0.0003326200000000, 0.0002311200000000, 0.0005005300000000 ] - [ 0.0001398400000000, 0.0001780500000000, 0.0001646600000000 ] - [ -0.0001438600000000, -0.0001782000000000, 0.0000606900000000 ] - [ 0.0002311200000000, -0.0003326200000000, 0.0005005300000000 ] - [ -0.0000236500000000, -0.0000059100000000, -0.0000416400000000 ] - [ 0.0001780500000000, 0.0001398400000000, 0.0001646600000000 ] - [ 0.0029554900000000, -0.0052515000000000, -0.0004386400000000 ] - [ 0.0029854100000000, -0.0028782000000000, -0.0018142800000000 ] - [ 0.0033361400000000, -0.0013098700000000, -0.0007207400000000 ] - [ 0.0031016400000000, -0.0031889400000000, -0.0020511800000000 ] - [ 0.0030042500000000, 0.0030042500000000, 0.0014613600000000 ] - [ 0.0028956300000000, 0.0029410600000000, 0.0016982200000000 ] - [ 0.0029410600000000, 0.0028956300000000, 0.0016982200000000 ] - [ 0.0031049600000000, 0.0031049600000000, 0.0019811100000000 ] - [ -0.0036874700000000, -0.0036874700000000, -0.0030472000000000 ] - [ -0.0031412100000000, -0.0034523700000000, -0.0027019400000000 ] - [ -0.0034523700000000, -0.0031412100000000, -0.0027019400000000 ] - [ -0.0031096000000000, -0.0031096000000000, -0.0024153400000000 ] - [ 0.0033009100000000, 0.0033009100000000, -0.0029411800000000 ] - [ 0.0033957700000000, 0.0033503900000000, -0.0027009700000000 ] - [ 0.0033503900000000, 0.0033957700000000, -0.0027009700000000 ] - [ 0.0031829800000000, 0.0031829800000000, -0.0024157500000000 ] - [ -0.0026383200000000, -0.0026383200000000, 0.0013614500000000 ] - [ -0.0031819700000000, -0.0028681000000000, 0.0017010000000000 ] - [ -0.0028681000000000, -0.0031819700000000, 0.0017010000000000 ] - [ -0.0032054800000000, -0.0032054800000000, 0.0019767500000000 ] - [ 0.0033338600000000, -0.0011357500000000, 0.0039300300000000 ] - [ 0.0033111000000000, -0.0034390800000000, 0.0025860700000000 ] - [ 0.0029536000000000, -0.0049497600000000, 0.0036397500000000 ] - [ 0.0031825200000000, -0.0031286100000000, 0.0023423800000000 ] - [ -0.0011357500000000, 0.0033338600000000, 0.0039300300000000 ] - [ -0.0049497600000000, 0.0029536000000000, 0.0036397500000000 ] - [ -0.0034390800000000, 0.0033111000000000, 0.0025860700000000 ] - [ -0.0031286100000000, 0.0031825200000000, 0.0023423800000000 ] - [ -0.0052515000000000, 0.0029554900000000, -0.0004386400000000 ] - [ -0.0013098700000000, 0.0033361400000000, -0.0007207400000000 ] - [ -0.0028782000000000, 0.0029854100000000, -0.0018142800000000 ] - [ -0.0031889400000000, 0.0031016400000000, -0.0020511800000000 ] - [ -0.0010461600000000, -0.0010461600000000, -0.0161043000000000 ] - [ -0.0015667700000000, -0.0015667500000000, -0.0008756200000000 ] - [ -0.0015667500000000, -0.0015667700000000, -0.0008756200000000 ] - [ -0.0015670000000000, -0.0015670000000000, -0.0005583400000000 ] - [ 0.0015530900000000, -0.0015689100000000, 0.0008005800000000 ] - [ 0.0015547900000000, -0.0015663500000000, 0.0006835600000000 ] - [ 0.0015541600000000, -0.0015657400000000, 0.0006331000000000 ] - [ 0.0015528300000000, -0.0015674400000000, 0.0005430500000000 ] - [ -0.0015689100000000, 0.0015530900000000, 0.0008005800000000 ] - [ -0.0015657400000000, 0.0015541600000000, 0.0006331000000000 ] - [ -0.0015663500000000, 0.0015547900000000, 0.0006835600000000 ] - [ -0.0015674400000000, 0.0015528300000000, 0.0005430500000000 ] - [ 0.0015573600000000, 0.0015573600000000, -0.0012307700000000 ] - [ 0.0015502300000000, 0.0015569500000000, -0.0013382100000000 ] - [ 0.0015569500000000, 0.0015502300000000, -0.0013382100000000 ] - [ 0.0015470100000000, 0.0015470100000000, -0.0014129200000000 ]