# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd44cd9e-07d0-4fdf-8af4-3c7fa0a86e03/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 Na3PaF8 / I4/mmm (139) / materials id 27478](https://mdr.nims.go.jp/datasets/1a031139-769d-45af-afd2-c5a4b6fcf2b5) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.722826425000000, 2.722826425000000, 5.429092265000000 ] # a - [ 2.722826425000000, -2.722826425000000, 5.429092265000000 ] # b - [ 2.722826425000000, 2.722826425000000, -5.429092265000000 ] # c points: - symbol: Pa # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: F # 5 coordinates: [ 0.883624040000000, 0.883624040000000, 0.532926860000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.883624040000000, 0.350697180000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.350697180000000, 0.883624040000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.116375960000000, 0.649302820000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.649302820000000, 0.116375960000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.649302820000000, 0.649302820000000, 0.532926860000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.116375960000000, 0.116375960000000, 0.467073140000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.350697180000000, 0.350697180000000, 0.467073140000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.183632711732625, 0.092096427099494 ] # a* - [ 0.183632711732625, 0.000000000000000, 0.092096427099494 ] # b* - [ 0.183632711732625, 0.183632711732625, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.445652850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.445652850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.858184530000001 ] # c points: - symbol: Pa # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.766463430000000, 0.766463430000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.233536570000000, 0.766463430000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.766463430000000, 0.233536570000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.266463430000000, 0.733536570000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.733536570000000, 0.266463430000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.266463430000000, 0.266463430000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.733536570000000, 0.733536570000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.233536570000000, 0.233536570000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.266463430000000, 0.266463430000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.733536570000000, 0.266463430000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.266463430000000, 0.733536570000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.766463430000000, 0.233536570000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.233536570000000, 0.766463430000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.766463430000000, 0.766463430000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.233536570000000, 0.233536570000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.733536570000000, 0.733536570000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.891305700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.891305700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.858184530000001 ] # c points: - symbol: Pa # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Pa # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 231.035880 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: F # 33 coordinates: [ 0.383231715000000, 0.383231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.883231715000000, 0.383231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.383231715000000, 0.883231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.883231715000000, 0.883231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.116768285000000, 0.383231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.616768285000000, 0.383231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.116768285000000, 0.883231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.616768285000000, 0.883231715000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.383231715000000, 0.116768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.883231715000000, 0.116768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.383231715000000, 0.616768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.883231715000000, 0.616768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.133231715000000, 0.366768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.633231715000000, 0.366768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.133231715000000, 0.866768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.633231715000000, 0.866768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 49 coordinates: [ 0.366768285000000, 0.133231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.866768285000000, 0.133231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.366768285000000, 0.633231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.866768285000000, 0.633231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.133231715000000, 0.133231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.633231715000000, 0.133231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.133231715000000, 0.633231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 56 coordinates: [ 0.633231715000000, 0.633231715000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 57 coordinates: [ 0.366768285000000, 0.366768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.866768285000000, 0.366768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.366768285000000, 0.866768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.866768285000000, 0.866768285000000, 0.382839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.116768285000000, 0.116768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.616768285000000, 0.116768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.116768285000000, 0.616768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.616768285000000, 0.616768285000000, 0.117160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.133231715000000, 0.133231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 66 coordinates: [ 0.633231715000000, 0.133231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 67 coordinates: [ 0.133231715000000, 0.633231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 68 coordinates: [ 0.633231715000000, 0.633231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 69 coordinates: [ 0.366768285000000, 0.133231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 70 coordinates: [ 0.866768285000000, 0.133231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 71 coordinates: [ 0.366768285000000, 0.633231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 72 coordinates: [ 0.866768285000000, 0.633231715000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 73 coordinates: [ 0.133231715000000, 0.366768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 74 coordinates: [ 0.633231715000000, 0.366768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 75 coordinates: [ 0.133231715000000, 0.866768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 76 coordinates: [ 0.633231715000000, 0.866768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 77 coordinates: [ 0.383231715000000, 0.116768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 78 coordinates: [ 0.883231715000000, 0.116768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 79 coordinates: [ 0.383231715000000, 0.616768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 80 coordinates: [ 0.883231715000000, 0.616768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 81 coordinates: [ 0.116768285000000, 0.383231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 82 coordinates: [ 0.616768285000000, 0.383231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 83 coordinates: [ 0.116768285000000, 0.883231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 84 coordinates: [ 0.616768285000000, 0.883231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 85 coordinates: [ 0.383231715000000, 0.383231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 86 coordinates: [ 0.883231715000000, 0.383231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 87 coordinates: [ 0.383231715000000, 0.883231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 88 coordinates: [ 0.883231715000000, 0.883231715000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 89 coordinates: [ 0.116768285000000, 0.116768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 90 coordinates: [ 0.616768285000000, 0.116768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 91 coordinates: [ 0.116768285000000, 0.616768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 92 coordinates: [ 0.616768285000000, 0.616768285000000, 0.882839390000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 93 coordinates: [ 0.366768285000000, 0.366768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.866768285000000, 0.366768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.366768285000000, 0.866768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.866768285000000, 0.866768285000000, 0.617160610000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Pa) - [ 5.235149970000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 5.235149970000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.917781270000000 ]- # 2 (Na) - [ 1.314169380000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.314169380000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.749647590000000 ]- # 3 (Na) - [ 1.042127260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.042127260000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.343668610000000 ]- # 4 (Na) - [ 1.042127260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.042127260000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.343668610000000 ]- # 5 (F) - [ -1.079196730000000, -0.380811410000000, 0.425185330000000 ] - [ -0.380811410000000, -1.079196730000000, 0.425185330000000 ] - [ 0.366665410000000, 0.366665410000000, -1.044345760000000 ]- # 6 (F) - [ -1.079196730000000, 0.380811410000000, -0.425185330000000 ] - [ 0.380811410000000, -1.079196730000000, 0.425185330000000 ] - [ -0.366665410000000, 0.366665410000000, -1.044345760000000 ]- # 7 (F) - [ -1.079196730000000, 0.380811410000000, 0.425185330000000 ] - [ 0.380811410000000, -1.079196730000000, -0.425185330000000 ] - [ 0.366665410000000, -0.366665410000000, -1.044345760000000 ]- # 8 (F) - [ -1.079196730000000, 0.380811410000000, -0.425185330000000 ] - [ 0.380811410000000, -1.079196730000000, 0.425185330000000 ] - [ -0.366665410000000, 0.366665410000000, -1.044345760000000 ]- # 9 (F) - [ -1.079196730000000, 0.380811410000000, 0.425185330000000 ] - [ 0.380811410000000, -1.079196730000000, -0.425185330000000 ] - [ 0.366665410000000, -0.366665410000000, -1.044345760000000 ]- # 10 (F) - [ -1.079196730000000, -0.380811410000000, -0.425185330000000 ] - [ -0.380811410000000, -1.079196730000000, -0.425185330000000 ] - [ -0.366665410000000, -0.366665410000000, -1.044345760000000 ]- # 11 (F) - [ -1.079196730000000, -0.380811410000000, 0.425185330000000 ] - [ -0.380811410000000, -1.079196730000000, 0.425185330000000 ] - [ 0.366665410000000, 0.366665410000000, -1.044345760000000 ]- # 12 (F) - [ -1.079196730000000, -0.380811410000000, -0.425185330000000 ] - [ -0.380811410000000, -1.079196730000000, -0.425185330000000 ] - [ -0.366665410000000, -0.366665410000000, -1.044345760000000 ]dielectric_constant: - [ 2.270365520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.270365520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.233975530000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3451202600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0409429400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0216457100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0112432700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0029255800000000, 0.0051989300000000, 0.0000000000000000 ] - [ 0.0029685100000000, -0.0051922400000000, 0.0000000000000000 ] - [ 0.0029255800000000, -0.0051989300000000, 0.0000000000000000 ] - [ 0.0029685100000000, 0.0051922400000000, 0.0000000000000000 ] - [ 0.0074214200000000, 0.0096891100000000, 0.0000000000000000 ] - [ 0.0074243900000000, -0.0096279200000000, 0.0000000000000000 ] - [ 0.0074214200000000, -0.0096891100000000, 0.0000000000000000 ] - [ 0.0074243900000000, 0.0096279200000000, 0.0000000000000000 ] - [ -0.0089297200000000, -0.0000051800000000, -0.0000063700000000 ] - [ 0.0028033800000000, 0.0000054000000000, 0.0000067800000000 ] - [ -0.0089297200000000, 0.0000051800000000, -0.0000063700000000 ] - [ 0.0028033800000000, -0.0000054000000000, 0.0000067800000000 ] - [ 0.0074953900000000, 0.0000000000000000, 0.0092020600000000 ] - [ 0.0074957500000000, 0.0000000000000000, -0.0091403400000000 ] - [ 0.0003644700000000, 0.0000000000000000, 0.0001605400000000 ] - [ 0.0003731100000000, 0.0000000000000000, -0.0001599100000000 ] - [ -0.0038781300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026319200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019844200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017241900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0074953900000000, 0.0000000000000000, -0.0092020600000000 ] - [ 0.0074957500000000, 0.0000000000000000, 0.0091403400000000 ] - [ 0.0003644700000000, 0.0000000000000000, -0.0001605400000000 ] - [ 0.0003731100000000, 0.0000000000000000, 0.0001599100000000 ] - [ -0.0089297200000000, -0.0000051800000000, 0.0000063700000000 ] - [ 0.0028033800000000, 0.0000054000000000, -0.0000067800000000 ] - [ -0.0089297200000000, 0.0000051800000000, 0.0000063700000000 ] - [ 0.0028033800000000, -0.0000054000000000, -0.0000067800000000 ] - [ -0.0022444600000000, -0.0015613900000000, 0.0006838000000000 ] - [ 0.0032058800000000, 0.0040946600000000, -0.0012625900000000 ] - [ -0.0084096200000000, -0.0017160300000000, 0.0017487500000000 ] - [ 0.0417089400000000, 0.0214822900000000, -0.0216677600000000 ] - [ 0.0033304000000000, -0.0042083000000000, 0.0012338100000000 ] - [ -0.0021345600000000, 0.0014424500000000, -0.0007160800000000 ] - [ 0.0425601000000000, -0.0227207200000000, 0.0227628800000000 ] - [ -0.0082757000000000, 0.0016150800000000, -0.0017913200000000 ] - [ -0.0084096200000000, 0.0017160300000000, 0.0017487500000000 ] - [ 0.0417089400000000, -0.0214822900000000, -0.0216677600000000 ] - [ -0.0022444600000000, 0.0015613900000000, 0.0006838000000000 ] - [ 0.0032058800000000, -0.0040946600000000, -0.0012625900000000 ] - [ 0.0009170500000000, -0.0008031300000000, 0.0000897200000000 ] - [ -0.0012304200000000, 0.0008042100000000, -0.0004032300000000 ] - [ 0.0001293000000000, 0.0016873500000000, -0.0031271400000000 ] - [ -0.0014559000000000, -0.0003139600000000, 0.0005916900000000 ] - [ -0.0013325100000000, -0.0004357000000000, -0.0005728800000000 ] - [ 0.0002308100000000, 0.0015757000000000, 0.0031633000000000 ] - [ -0.0011111300000000, 0.0006893600000000, 0.0004288500000000 ] - [ 0.0010254000000000, -0.0009161500000000, -0.0000553400000000 ] - [ 0.0001293000000000, -0.0016873500000000, -0.0031271400000000 ] - [ -0.0014559000000000, 0.0003139600000000, 0.0005916900000000 ] - [ 0.0009170500000000, 0.0008031300000000, 0.0000897200000000 ] - [ -0.0012304200000000, -0.0008042100000000, -0.0004032300000000 ] - [ -0.0011111300000000, -0.0006893600000000, 0.0004288500000000 ] - [ 0.0010254000000000, 0.0009161500000000, -0.0000553400000000 ] - [ -0.0013325100000000, 0.0004357000000000, -0.0005728800000000 ] - [ 0.0002308100000000, -0.0015757000000000, 0.0031633000000000 ] - [ 0.0425601000000000, 0.0227207200000000, 0.0227628800000000 ] - [ -0.0082757000000000, -0.0016150800000000, -0.0017913200000000 ] - [ 0.0033304000000000, 0.0042083000000000, 0.0012338100000000 ] - [ -0.0021345600000000, -0.0014424500000000, -0.0007160800000000 ] - [ 0.0001293000000000, -0.0016873500000000, 0.0031271400000000 ] - [ -0.0014559000000000, 0.0003139600000000, -0.0005916900000000 ] - [ 0.0009170500000000, 0.0008031300000000, -0.0000897200000000 ] - [ -0.0012304200000000, -0.0008042100000000, 0.0004032300000000 ] - [ -0.0013325100000000, -0.0004357000000000, 0.0005728800000000 ] - [ 0.0002308100000000, 0.0015757000000000, -0.0031633000000000 ] - [ -0.0011111300000000, 0.0006893600000000, -0.0004288500000000 ] - [ 0.0010254000000000, -0.0009161500000000, 0.0000553400000000 ] - [ 0.0009170500000000, -0.0008031300000000, -0.0000897200000000 ] - [ -0.0012304200000000, 0.0008042100000000, 0.0004032300000000 ] - [ 0.0001293000000000, 0.0016873500000000, 0.0031271400000000 ] - [ -0.0014559000000000, -0.0003139600000000, -0.0005916900000000 ] - [ -0.0084096200000000, 0.0017160300000000, -0.0017487500000000 ] - [ 0.0417089400000000, -0.0214822900000000, 0.0216677600000000 ] - [ -0.0022444600000000, 0.0015613900000000, -0.0006838000000000 ] - [ 0.0032058800000000, -0.0040946600000000, 0.0012625900000000 ] - [ 0.0033304000000000, -0.0042083000000000, -0.0012338100000000 ] - [ -0.0021345600000000, 0.0014424500000000, 0.0007160800000000 ] - [ 0.0425601000000000, -0.0227207200000000, -0.0227628800000000 ] - [ -0.0082757000000000, 0.0016150800000000, 0.0017913200000000 ] - [ -0.0022444600000000, -0.0015613900000000, -0.0006838000000000 ] - [ 0.0032058800000000, 0.0040946600000000, 0.0012625900000000 ] - [ -0.0084096200000000, -0.0017160300000000, -0.0017487500000000 ] - [ 0.0417089400000000, 0.0214822900000000, 0.0216677600000000 ] - [ 0.0425601000000000, 0.0227207200000000, -0.0227628800000000 ] - [ -0.0082757000000000, -0.0016150800000000, 0.0017913200000000 ] - [ 0.0033304000000000, 0.0042083000000000, -0.0012338100000000 ] - [ -0.0021345600000000, -0.0014424500000000, 0.0007160800000000 ] - [ -0.0011111300000000, -0.0006893600000000, -0.0004288500000000 ] - [ 0.0010254000000000, 0.0009161500000000, 0.0000553400000000 ] - [ -0.0013325100000000, 0.0004357000000000, 0.0005728800000000 ] - [ 0.0002308100000000, -0.0015757000000000, -0.0031633000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.3448510500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0205538400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0205538400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0056692200000000 ] - [ 0.0000214000000000, 0.0000214000000000, 0.0149180600000000 ] - [ -0.0000214000000000, 0.0000214000000000, 0.0149180600000000 ] - [ 0.0000214000000000, -0.0000214000000000, 0.0149180600000000 ] - [ -0.0000214000000000, -0.0000214000000000, 0.0149180600000000 ] - [ -0.0000056900000000, -0.0000056900000000, -0.0082694900000000 ] - [ 0.0000056900000000, -0.0000056900000000, -0.0082694900000000 ] - [ -0.0000056900000000, 0.0000056900000000, -0.0082694900000000 ] - [ 0.0000056900000000, 0.0000056900000000, -0.0082694900000000 ] - [ 0.0000000000000000, 0.0098740400000000, 0.0074556100000000 ] - [ 0.0000000000000000, 0.0006683200000000, 0.0003178900000000 ] - [ 0.0000000000000000, -0.0098740400000000, 0.0074556100000000 ] - [ 0.0000000000000000, -0.0006683200000000, 0.0003178900000000 ] - [ 0.0098740400000000, 0.0000000000000000, 0.0074556100000000 ] - [ -0.0098740400000000, 0.0000000000000000, 0.0074556100000000 ] - [ 0.0006683200000000, 0.0000000000000000, 0.0003178900000000 ] - [ -0.0006683200000000, 0.0000000000000000, 0.0003178900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065784200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014423600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014423600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006296400000000 ] - [ -0.0098152500000000, 0.0000000000000000, 0.0074591700000000 ] - [ 0.0098152500000000, 0.0000000000000000, 0.0074591700000000 ] - [ -0.0006695500000000, 0.0000000000000000, 0.0003323100000000 ] - [ 0.0006695500000000, 0.0000000000000000, 0.0003323100000000 ] - [ 0.0000000000000000, -0.0098152500000000, 0.0074591700000000 ] - [ 0.0000000000000000, -0.0006695500000000, 0.0003323100000000 ] - [ 0.0000000000000000, 0.0098152500000000, 0.0074591700000000 ] - [ 0.0000000000000000, 0.0006695500000000, 0.0003323100000000 ] - [ -0.0008136700000000, -0.0008136700000000, 0.0009308400000000 ] - [ -0.0011069900000000, -0.0041157800000000, 0.0030605200000000 ] - [ -0.0041157800000000, -0.0011069900000000, 0.0030605200000000 ] - [ -0.0225740600000000, -0.0225740600000000, 0.0424523300000000 ] - [ 0.0011069900000000, -0.0041157800000000, 0.0030605200000000 ] - [ 0.0008136700000000, -0.0008136700000000, 0.0009308400000000 ] - [ 0.0225740600000000, -0.0225740600000000, 0.0424523300000000 ] - [ 0.0041157800000000, -0.0011069900000000, 0.0030605200000000 ] - [ -0.0041157800000000, 0.0011069900000000, 0.0030605200000000 ] - [ -0.0225740600000000, 0.0225740600000000, 0.0424523300000000 ] - [ -0.0008136700000000, 0.0008136700000000, 0.0009308400000000 ] - [ -0.0011069900000000, 0.0041157800000000, 0.0030605200000000 ] - [ -0.0012502300000000, -0.0000369400000000, -0.0021128100000000 ] - [ -0.0001049200000000, 0.0001049200000000, -0.0007503500000000 ] - [ -0.0038032400000000, 0.0038032400000000, -0.0075524100000000 ] - [ 0.0000369400000000, 0.0012502300000000, -0.0021128100000000 ] - [ -0.0000369400000000, -0.0012502300000000, -0.0021128100000000 ] - [ 0.0038032400000000, -0.0038032400000000, -0.0075524100000000 ] - [ 0.0001049200000000, -0.0001049200000000, -0.0007503500000000 ] - [ 0.0012502300000000, 0.0000369400000000, -0.0021128100000000 ] - [ -0.0038032400000000, -0.0038032400000000, -0.0075524100000000 ] - [ 0.0000369400000000, -0.0012502300000000, -0.0021128100000000 ] - [ -0.0012502300000000, 0.0000369400000000, -0.0021128100000000 ] - [ -0.0001049200000000, -0.0001049200000000, -0.0007503500000000 ] - [ 0.0001049200000000, 0.0001049200000000, -0.0007503500000000 ] - [ 0.0012502300000000, -0.0000369400000000, -0.0021128100000000 ] - [ -0.0000369400000000, 0.0012502300000000, -0.0021128100000000 ] - [ 0.0038032400000000, 0.0038032400000000, -0.0075524100000000 ] - [ 0.0225740600000000, 0.0225740600000000, 0.0424523300000000 ] - [ 0.0041157800000000, 0.0011069900000000, 0.0030605200000000 ] - [ 0.0011069900000000, 0.0041157800000000, 0.0030605200000000 ] - [ 0.0008136700000000, 0.0008136700000000, 0.0009308400000000 ] - [ 0.0036668100000000, 0.0036668100000000, -0.0075630800000000 ] - [ -0.0001421000000000, 0.0011390000000000, -0.0021535500000000 ] - [ 0.0011390000000000, -0.0001421000000000, -0.0021535500000000 ] - [ -0.0000026900000000, -0.0000026900000000, -0.0007930700000000 ] - [ 0.0001421000000000, 0.0011390000000000, -0.0021535500000000 ] - [ -0.0036668100000000, 0.0036668100000000, -0.0075630800000000 ] - [ 0.0000026900000000, -0.0000026900000000, -0.0007930700000000 ] - [ -0.0011390000000000, -0.0001421000000000, -0.0021535500000000 ] - [ 0.0011390000000000, 0.0001421000000000, -0.0021535500000000 ] - [ -0.0000026900000000, 0.0000026900000000, -0.0007930700000000 ] - [ 0.0036668100000000, -0.0036668100000000, -0.0075630800000000 ] - [ -0.0001421000000000, -0.0011390000000000, -0.0021535500000000 ] - [ 0.0040010700000000, -0.0009893700000000, 0.0030756300000000 ] - [ 0.0213437600000000, -0.0213437600000000, 0.0417489600000000 ] - [ 0.0007034700000000, -0.0007034700000000, 0.0009574100000000 ] - [ 0.0009893700000000, -0.0040010700000000, 0.0030756300000000 ] - [ -0.0009893700000000, 0.0040010700000000, 0.0030756300000000 ] - [ -0.0007034700000000, 0.0007034700000000, 0.0009574100000000 ] - [ -0.0213437600000000, 0.0213437600000000, 0.0417489600000000 ] - [ -0.0040010700000000, 0.0009893700000000, 0.0030756300000000 ] - [ 0.0007034700000000, 0.0007034700000000, 0.0009574100000000 ] - [ 0.0009893700000000, 0.0040010700000000, 0.0030756300000000 ] - [ 0.0040010700000000, 0.0009893700000000, 0.0030756300000000 ] - [ 0.0213437600000000, 0.0213437600000000, 0.0417489600000000 ] - [ -0.0213437600000000, -0.0213437600000000, 0.0417489600000000 ] - [ -0.0040010700000000, -0.0009893700000000, 0.0030756300000000 ] - [ -0.0009893700000000, -0.0040010700000000, 0.0030756300000000 ] - [ -0.0007034700000000, -0.0007034700000000, 0.0009574100000000 ] - [ 0.0000026900000000, 0.0000026900000000, -0.0007930700000000 ] - [ -0.0011390000000000, 0.0001421000000000, -0.0021535500000000 ] - [ 0.0001421000000000, -0.0011390000000000, -0.0021535500000000 ] - [ -0.0036668100000000, -0.0036668100000000, -0.0075630800000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0074208200000000, 0.0096407500000000, 0.0000000000000000 ] - [ 0.0074211900000000, -0.0096797200000000, 0.0000000000000000 ] - [ 0.0074208200000000, -0.0096407500000000, 0.0000000000000000 ] - [ 0.0074211900000000, 0.0096797200000000, 0.0000000000000000 ] - [ -0.0038721900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0026390700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0019990400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017251100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0284751800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0021356600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0015237900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012573700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010919100000000, 0.0000000000000000, -0.0020751800000000 ] - [ 0.0010934300000000, 0.0000000000000000, 0.0020868400000000 ] - [ 0.0000705200000000, 0.0000000000000000, -0.0005693100000000 ] - [ 0.0000692300000000, 0.0000000000000000, 0.0005693600000000 ] - [ -0.0017223800000000, 0.0000025500000000, -0.0000024800000000 ] - [ 0.0009616000000000, -0.0000002400000000, 0.0000003900000000 ] - [ -0.0017223800000000, -0.0000025500000000, -0.0000024800000000 ] - [ 0.0009616000000000, 0.0000002400000000, 0.0000003900000000 ] - [ 0.0000460700000000, 0.0000924200000000, 0.0000000000000000 ] - [ 0.0000450300000000, -0.0000922400000000, 0.0000000000000000 ] - [ 0.0000460700000000, -0.0000924200000000, 0.0000000000000000 ] - [ 0.0000450300000000, 0.0000922400000000, 0.0000000000000000 ] - [ -0.0017223800000000, 0.0000025500000000, 0.0000024800000000 ] - [ 0.0009616000000000, -0.0000002400000000, -0.0000003900000000 ] - [ -0.0017223800000000, -0.0000025500000000, 0.0000024800000000 ] - [ 0.0009616000000000, 0.0000002400000000, -0.0000003900000000 ] - [ 0.0010919100000000, 0.0000000000000000, 0.0020751800000000 ] - [ 0.0010934300000000, 0.0000000000000000, -0.0020868400000000 ] - [ 0.0000705200000000, 0.0000000000000000, 0.0005693100000000 ] - [ 0.0000692300000000, 0.0000000000000000, -0.0005693600000000 ] - [ 0.0011685000000000, -0.0013098600000000, 0.0015987800000000 ] - [ -0.0016948400000000, -0.0001724300000000, 0.0006569900000000 ] - [ 0.0009273300000000, 0.0012156800000000, -0.0007407900000000 ] - [ -0.0011583700000000, -0.0008600500000000, 0.0007760000000000 ] - [ 0.0011787200000000, 0.0012960600000000, -0.0015616200000000 ] - [ -0.0015845700000000, 0.0000560000000000, -0.0006916900000000 ] - [ 0.0010358000000000, -0.0013244400000000, 0.0007062700000000 ] - [ -0.0010489400000000, 0.0007524500000000, -0.0008108800000000 ] - [ 0.0011685000000000, 0.0013098600000000, 0.0015987800000000 ] - [ -0.0016948400000000, 0.0001724300000000, 0.0006569900000000 ] - [ 0.0009273300000000, -0.0012156800000000, -0.0007407900000000 ] - [ -0.0011583700000000, 0.0008600500000000, 0.0007760000000000 ] - [ 0.0005688400000000, -0.0001848000000000, 0.0007280200000000 ] - [ -0.0005420200000000, 0.0002210000000000, -0.0003880100000000 ] - [ 0.0002840400000000, -0.0001461500000000, 0.0003276600000000 ] - [ -0.0003622400000000, 0.0002136000000000, -0.0002428300000000 ] - [ 0.0006801700000000, -0.0002946900000000, -0.0006924700000000 ] - [ -0.0004342700000000, 0.0001153600000000, 0.0004252900000000 ] - [ 0.0003925700000000, -0.0002557600000000, -0.0002916400000000 ] - [ -0.0002507800000000, 0.0001018300000000, 0.0002769200000000 ] - [ 0.0005688400000000, 0.0001848000000000, 0.0007280200000000 ] - [ -0.0005420200000000, -0.0002210000000000, -0.0003880100000000 ] - [ 0.0002840400000000, 0.0001461500000000, 0.0003276600000000 ] - [ -0.0003622400000000, -0.0002136000000000, -0.0002428300000000 ] - [ 0.0006801700000000, 0.0002946900000000, -0.0006924700000000 ] - [ -0.0004342700000000, -0.0001153600000000, 0.0004252900000000 ] - [ 0.0003925700000000, 0.0002557600000000, -0.0002916400000000 ] - [ -0.0002507800000000, -0.0001018300000000, 0.0002769200000000 ] - [ 0.0011787200000000, -0.0012960600000000, -0.0015616200000000 ] - [ -0.0015845700000000, -0.0000560000000000, -0.0006916900000000 ] - [ 0.0010358000000000, 0.0013244400000000, 0.0007062700000000 ] - [ -0.0010489400000000, -0.0007524500000000, -0.0008108800000000 ] - [ 0.0005688400000000, 0.0001848000000000, -0.0007280200000000 ] - [ -0.0005420200000000, -0.0002210000000000, 0.0003880100000000 ] - [ 0.0002840400000000, 0.0001461500000000, -0.0003276600000000 ] - [ -0.0003622400000000, -0.0002136000000000, 0.0002428300000000 ] - [ 0.0006801700000000, -0.0002946900000000, 0.0006924700000000 ] - [ -0.0004342700000000, 0.0001153600000000, -0.0004252900000000 ] - [ 0.0003925700000000, -0.0002557600000000, 0.0002916400000000 ] - [ -0.0002507800000000, 0.0001018300000000, -0.0002769200000000 ] - [ 0.0005688400000000, -0.0001848000000000, -0.0007280200000000 ] - [ -0.0005420200000000, 0.0002210000000000, 0.0003880100000000 ] - [ 0.0002840400000000, -0.0001461500000000, -0.0003276600000000 ] - [ -0.0003622400000000, 0.0002136000000000, 0.0002428300000000 ] - [ 0.0011685000000000, 0.0013098600000000, -0.0015987800000000 ] - [ -0.0016948400000000, 0.0001724300000000, -0.0006569900000000 ] - [ 0.0009273300000000, -0.0012156800000000, 0.0007407900000000 ] - [ -0.0011583700000000, 0.0008600500000000, -0.0007760000000000 ] - [ 0.0011787200000000, 0.0012960600000000, 0.0015616200000000 ] - [ -0.0015845700000000, 0.0000560000000000, 0.0006916900000000 ] - [ 0.0010358000000000, -0.0013244400000000, -0.0007062700000000 ] - [ -0.0010489400000000, 0.0007524500000000, 0.0008108800000000 ] - [ 0.0011685000000000, -0.0013098600000000, -0.0015987800000000 ] - [ -0.0016948400000000, -0.0001724300000000, -0.0006569900000000 ] - [ 0.0009273300000000, 0.0012156800000000, 0.0007407900000000 ] - [ -0.0011583700000000, -0.0008600500000000, -0.0007760000000000 ] - [ 0.0011787200000000, -0.0012960600000000, 0.0015616200000000 ] - [ -0.0015845700000000, -0.0000560000000000, 0.0006916900000000 ] - [ 0.0010358000000000, 0.0013244400000000, -0.0007062700000000 ] - [ -0.0010489400000000, -0.0007524500000000, 0.0008108800000000 ] - [ 0.0006801700000000, 0.0002946900000000, 0.0006924700000000 ] - [ -0.0004342700000000, -0.0001153600000000, -0.0004252900000000 ] - [ 0.0003925700000000, 0.0002557600000000, 0.0002916400000000 ] - [ -0.0002507800000000, -0.0001018300000000, -0.0002769200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000121400000000, 0.0000121400000000, -0.0082710900000000 ] - [ -0.0000121400000000, 0.0000121400000000, -0.0082710900000000 ] - [ 0.0000121400000000, -0.0000121400000000, -0.0082710900000000 ] - [ -0.0000121400000000, -0.0000121400000000, -0.0082710900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065860700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014501300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014501300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0201093200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003963100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003963100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001800600000000 ] - [ -0.0016265500000000, 0.0000000000000000, 0.0010778800000000 ] - [ 0.0016265500000000, 0.0000000000000000, 0.0010778800000000 ] - [ -0.0000805800000000, 0.0000000000000000, 0.0000724600000000 ] - [ 0.0000805800000000, 0.0000000000000000, 0.0000724600000000 ] - [ 0.0000000000000000, -0.0016265500000000, 0.0010778800000000 ] - [ 0.0000000000000000, -0.0000805800000000, 0.0000724600000000 ] - [ 0.0000000000000000, 0.0016265500000000, 0.0010778800000000 ] - [ 0.0000000000000000, 0.0000805800000000, 0.0000724600000000 ] - [ -0.0000015900000000, -0.0000015900000000, 0.0003175600000000 ] - [ 0.0000015900000000, -0.0000015900000000, 0.0003175600000000 ] - [ -0.0000015900000000, 0.0000015900000000, 0.0003175600000000 ] - [ 0.0000015900000000, 0.0000015900000000, 0.0003175600000000 ] - [ 0.0000000000000000, 0.0016110600000000, 0.0010824000000000 ] - [ 0.0000000000000000, 0.0000800700000000, 0.0000772500000000 ] - [ 0.0000000000000000, -0.0016110600000000, 0.0010824000000000 ] - [ 0.0000000000000000, -0.0000800700000000, 0.0000772500000000 ] - [ 0.0016110600000000, 0.0000000000000000, 0.0010824000000000 ] - [ -0.0016110600000000, 0.0000000000000000, 0.0010824000000000 ] - [ 0.0000800700000000, 0.0000000000000000, 0.0000772500000000 ] - [ -0.0000800700000000, 0.0000000000000000, 0.0000772500000000 ] - [ -0.0018988800000000, -0.0018988800000000, 0.0051328300000000 ] - [ 0.0002988600000000, -0.0004119400000000, 0.0004452200000000 ] - [ -0.0004119400000000, 0.0002988600000000, 0.0004452200000000 ] - [ -0.0000063900000000, -0.0000063900000000, 0.0000941400000000 ] - [ 0.0018988800000000, -0.0018988800000000, 0.0051328300000000 ] - [ -0.0002988600000000, -0.0004119400000000, 0.0004452200000000 ] - [ 0.0004119400000000, 0.0002988600000000, 0.0004452200000000 ] - [ 0.0000063900000000, -0.0000063900000000, 0.0000941400000000 ] - [ -0.0018988800000000, 0.0018988800000000, 0.0051328300000000 ] - [ 0.0002988600000000, 0.0004119400000000, 0.0004452200000000 ] - [ -0.0004119400000000, -0.0002988600000000, 0.0004452200000000 ] - [ -0.0000063900000000, 0.0000063900000000, 0.0000941400000000 ] - [ -0.0002463000000000, 0.0002463000000000, -0.0012454500000000 ] - [ -0.0002559600000000, 0.0001299400000000, -0.0002604900000000 ] - [ -0.0001299400000000, 0.0002559600000000, -0.0002604900000000 ] - [ -0.0001240700000000, 0.0001240700000000, -0.0001005200000000 ] - [ 0.0002463000000000, -0.0002463000000000, -0.0012454500000000 ] - [ 0.0002559600000000, -0.0001299400000000, -0.0002604900000000 ] - [ 0.0001299400000000, -0.0002559600000000, -0.0002604900000000 ] - [ 0.0001240700000000, -0.0001240700000000, -0.0001005200000000 ] - [ -0.0002463000000000, -0.0002463000000000, -0.0012454500000000 ] - [ -0.0002559600000000, -0.0001299400000000, -0.0002604900000000 ] - [ -0.0001299400000000, -0.0002559600000000, -0.0002604900000000 ] - [ -0.0001240700000000, -0.0001240700000000, -0.0001005200000000 ] - [ 0.0002463000000000, 0.0002463000000000, -0.0012454500000000 ] - [ 0.0002559600000000, 0.0001299400000000, -0.0002604900000000 ] - [ 0.0001299400000000, 0.0002559600000000, -0.0002604900000000 ] - [ 0.0001240700000000, 0.0001240700000000, -0.0001005200000000 ] - [ 0.0018988800000000, 0.0018988800000000, 0.0051328300000000 ] - [ -0.0002988600000000, 0.0004119400000000, 0.0004452200000000 ] - [ 0.0004119400000000, -0.0002988600000000, 0.0004452200000000 ] - [ 0.0000063900000000, 0.0000063900000000, 0.0000941400000000 ] - [ 0.0001363800000000, 0.0001363800000000, -0.0012804600000000 ] - [ 0.0001432400000000, 0.0000193100000000, -0.0003010400000000 ] - [ 0.0000193100000000, 0.0001432400000000, -0.0003010400000000 ] - [ 0.0000107600000000, 0.0000107600000000, -0.0001396300000000 ] - [ -0.0001363800000000, 0.0001363800000000, -0.0012804600000000 ] - [ -0.0001432400000000, 0.0000193100000000, -0.0003010400000000 ] - [ -0.0000193100000000, 0.0001432400000000, -0.0003010400000000 ] - [ -0.0000107600000000, 0.0000107600000000, -0.0001396300000000 ] - [ 0.0001363800000000, -0.0001363800000000, -0.0012804600000000 ] - [ 0.0001432400000000, -0.0000193100000000, -0.0003010400000000 ] - [ 0.0000193100000000, -0.0001432400000000, -0.0003010400000000 ] - [ 0.0000107600000000, -0.0000107600000000, -0.0001396300000000 ] - [ 0.0018610700000000, -0.0018610700000000, 0.0050985000000000 ] - [ -0.0004147400000000, -0.0002973200000000, 0.0004697700000000 ] - [ 0.0002973200000000, 0.0004147400000000, 0.0004697700000000 ] - [ -0.0001082600000000, 0.0001082600000000, 0.0001191500000000 ] - [ -0.0018610700000000, 0.0018610700000000, 0.0050985000000000 ] - [ 0.0004147400000000, 0.0002973200000000, 0.0004697700000000 ] - [ -0.0002973200000000, -0.0004147400000000, 0.0004697700000000 ] - [ 0.0001082600000000, -0.0001082600000000, 0.0001191500000000 ] - [ 0.0018610700000000, 0.0018610700000000, 0.0050985000000000 ] - [ -0.0004147400000000, 0.0002973200000000, 0.0004697700000000 ] - [ 0.0002973200000000, -0.0004147400000000, 0.0004697700000000 ] - [ -0.0001082600000000, -0.0001082600000000, 0.0001191500000000 ] - [ -0.0018610700000000, -0.0018610700000000, 0.0050985000000000 ] - [ 0.0004147400000000, -0.0002973200000000, 0.0004697700000000 ] - [ -0.0002973200000000, 0.0004147400000000, 0.0004697700000000 ] - [ 0.0001082600000000, 0.0001082600000000, 0.0001191500000000 ] - [ -0.0001363800000000, -0.0001363800000000, -0.0012804600000000 ] - [ -0.0001432400000000, -0.0000193100000000, -0.0003010400000000 ] - [ -0.0000193100000000, -0.0001432400000000, -0.0003010400000000 ] - [ -0.0000107600000000, -0.0000107600000000, -0.0001396300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0089313500000000, 0.0000188600000000, 0.0000130800000000 ] - [ 0.0028058400000000, -0.0000038200000000, -0.0000073800000000 ] - [ -0.0089313500000000, -0.0000188600000000, 0.0000130800000000 ] - [ 0.0028058400000000, 0.0000038200000000, -0.0000073800000000 ] - [ 0.0074915300000000, 0.0000000000000000, 0.0098731200000000 ] - [ 0.0075071100000000, 0.0000000000000000, -0.0098236200000000 ] - [ 0.0003525500000000, 0.0000000000000000, 0.0006747800000000 ] - [ 0.0003741900000000, 0.0000000000000000, -0.0006709900000000 ] - [ 0.0010922100000000, 0.0000000000000000, -0.0016250000000000 ] - [ 0.0010913900000000, 0.0000000000000000, 0.0016111400000000 ] - [ 0.0000681300000000, 0.0000000000000000, -0.0000795000000000 ] - [ 0.0000695200000000, 0.0000000000000000, 0.0000797500000000 ] - [ -0.0249493800000000, 0.0000000000000000, -0.0000818400000000 ] - [ 0.0016566300000000, 0.0000000000000000, 0.0000008700000000 ] - [ -0.0005731900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003989900000000, 0.0000000000000000, -0.0000000700000000 ] - [ 0.0010808000000000, -0.0017922000000000, -0.0003193000000000 ] - [ 0.0010804600000000, 0.0017797000000000, 0.0003187700000000 ] - [ 0.0010808000000000, 0.0017922000000000, -0.0003193000000000 ] - [ 0.0010804600000000, -0.0017797000000000, 0.0003187700000000 ] - [ -0.0017236400000000, 0.0000022200000000, -0.0000031300000000 ] - [ 0.0009613000000000, -0.0000008200000000, 0.0000001400000000 ] - [ -0.0017236400000000, -0.0000022200000000, -0.0000031300000000 ] - [ 0.0009613000000000, 0.0000008200000000, 0.0000001400000000 ] - [ 0.0000692900000000, -0.0002636100000000, 0.0002653000000000 ] - [ 0.0000708300000000, 0.0002632700000000, -0.0002644100000000 ] - [ 0.0000692900000000, 0.0002636100000000, 0.0002653000000000 ] - [ 0.0000708300000000, -0.0002632700000000, -0.0002644100000000 ] - [ -0.0009605600000000, 0.0000000000000000, 0.0000005400000000 ] - [ 0.0007261600000000, 0.0000000000000000, 0.0000007000000000 ] - [ -0.0003446800000000, 0.0000000000000000, -0.0000001200000000 ] - [ 0.0002855200000000, 0.0000000000000000, -0.0000000300000000 ] - [ -0.0012850200000000, -0.0007251000000000, 0.0007242700000000 ] - [ 0.0052293700000000, 0.0018426700000000, -0.0019880900000000 ] - [ -0.0004371900000000, -0.0000664400000000, 0.0002255300000000 ] - [ 0.0004781400000000, -0.0003970300000000, -0.0004413300000000 ] - [ 0.0054115500000000, -0.0018837100000000, 0.0018871900000000 ] - [ -0.0011699500000000, 0.0006060900000000, -0.0007492100000000 ] - [ 0.0006010600000000, 0.0002765700000000, 0.0004193300000000 ] - [ -0.0003265500000000, -0.0000452500000000, -0.0002558900000000 ] - [ -0.0012850200000000, 0.0007251000000000, 0.0007242700000000 ] - [ 0.0052293700000000, -0.0018426700000000, -0.0019880900000000 ] - [ -0.0004371900000000, 0.0000664400000000, 0.0002255300000000 ] - [ 0.0004781400000000, 0.0003970300000000, -0.0004413300000000 ] - [ 0.0012177500000000, 0.0017696900000000, -0.0011094500000000 ] - [ -0.0016631900000000, 0.0007141900000000, -0.0001712000000000 ] - [ 0.0000574800000000, 0.0005263600000000, -0.0001428100000000 ] - [ -0.0003078400000000, -0.0001138200000000, 0.0000328200000000 ] - [ -0.0015456200000000, 0.0006000600000000, 0.0001909800000000 ] - [ 0.0012291200000000, 0.0015821700000000, 0.0012393500000000 ] - [ -0.0001889200000000, -0.0002333700000000, -0.0000088900000000 ] - [ 0.0001712400000000, 0.0004107500000000, 0.0001724200000000 ] - [ 0.0012177500000000, -0.0017696900000000, -0.0011094500000000 ] - [ -0.0016631900000000, -0.0007141900000000, -0.0001712000000000 ] - [ 0.0000574800000000, -0.0005263600000000, -0.0001428100000000 ] - [ -0.0003078400000000, 0.0001138200000000, 0.0000328200000000 ] - [ -0.0015456200000000, -0.0006000600000000, 0.0001909800000000 ] - [ 0.0012291200000000, -0.0015821700000000, 0.0012393500000000 ] - [ -0.0001889200000000, 0.0002333700000000, -0.0000088900000000 ] - [ 0.0001712400000000, -0.0004107500000000, 0.0001724200000000 ] - [ 0.0054115500000000, 0.0018837100000000, 0.0018871900000000 ] - [ -0.0011699500000000, -0.0006060900000000, -0.0007492100000000 ] - [ 0.0006010600000000, -0.0002765700000000, 0.0004193300000000 ] - [ -0.0003265500000000, 0.0000452500000000, -0.0002558900000000 ] - [ 0.0008747600000000, 0.0006385600000000, -0.0013870100000000 ] - [ -0.0011146600000000, -0.0008248600000000, 0.0008826000000000 ] - [ 0.0001351100000000, -0.0001376700000000, -0.0001524200000000 ] - [ -0.0002833800000000, -0.0000334400000000, 0.0001194200000000 ] - [ -0.0009971200000000, 0.0007096700000000, -0.0009108600000000 ] - [ 0.0009870400000000, -0.0007515100000000, 0.0013555600000000 ] - [ -0.0001653700000000, -0.0000845100000000, -0.0001453900000000 ] - [ 0.0002495400000000, 0.0000221100000000, 0.0001222800000000 ] - [ 0.0008747600000000, -0.0006385600000000, -0.0013870100000000 ] - [ -0.0011146600000000, 0.0008248600000000, 0.0008826000000000 ] - [ 0.0001351100000000, 0.0001376700000000, -0.0001524200000000 ] - [ -0.0002833800000000, 0.0000334400000000, 0.0001194200000000 ] - [ -0.0004966200000000, 0.0003042600000000, -0.0001223600000000 ] - [ 0.0005435100000000, -0.0003861800000000, -0.0001888900000000 ] - [ -0.0002600700000000, 0.0000916900000000, -0.0000692200000000 ] - [ 0.0001239100000000, 0.0000911800000000, 0.0000273200000000 ] - [ 0.0006658000000000, -0.0005058600000000, 0.0002108100000000 ] - [ -0.0003862400000000, 0.0001906400000000, 0.0001543500000000 ] - [ 0.0002465900000000, -0.0000283400000000, -0.0000053100000000 ] - [ -0.0001508000000000, -0.0000200600000000, 0.0001012000000000 ] - [ -0.0004966200000000, -0.0003042600000000, -0.0001223600000000 ] - [ 0.0005435100000000, 0.0003861800000000, -0.0001888900000000 ] - [ -0.0002600700000000, -0.0000916900000000, -0.0000692200000000 ] - [ 0.0001239100000000, -0.0000911800000000, 0.0000273200000000 ] - [ 0.0006658000000000, 0.0005058600000000, 0.0002108100000000 ] - [ -0.0003862400000000, -0.0001906400000000, 0.0001543500000000 ] - [ 0.0002465900000000, 0.0000283400000000, -0.0000053100000000 ] - [ -0.0001508000000000, 0.0000200600000000, 0.0001012000000000 ] - [ -0.0009971200000000, -0.0007096700000000, -0.0009108600000000 ] - [ 0.0009870400000000, 0.0007515100000000, 0.0013555600000000 ] - [ -0.0001653700000000, 0.0000845100000000, -0.0001453900000000 ] - [ 0.0002495400000000, -0.0000221100000000, 0.0001222800000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0091484900000000, 0.0074621800000000 ] - [ 0.0000000000000000, 0.0001471700000000, 0.0003202300000000 ] - [ 0.0000000000000000, -0.0091484900000000, 0.0074621800000000 ] - [ 0.0000000000000000, -0.0001471700000000, 0.0003202300000000 ] - [ 0.0092042200000000, 0.0000000000000000, 0.0074756700000000 ] - [ -0.0092042200000000, 0.0000000000000000, 0.0074756700000000 ] - [ 0.0001668300000000, 0.0000000000000000, 0.0003211700000000 ] - [ -0.0001668300000000, 0.0000000000000000, 0.0003211700000000 ] - [ -0.0020752300000000, 0.0000000000000000, 0.0010789700000000 ] - [ 0.0020752300000000, 0.0000000000000000, 0.0010789700000000 ] - [ -0.0005696900000000, 0.0000000000000000, 0.0000742500000000 ] - [ 0.0005696900000000, 0.0000000000000000, 0.0000742500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0292854000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011941200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011938000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005147700000000 ] - [ -0.0003212000000000, -0.0003155900000000, -0.0018735400000000 ] - [ 0.0003212000000000, -0.0003155900000000, -0.0018735400000000 ] - [ -0.0003212000000000, 0.0003155900000000, -0.0018735400000000 ] - [ 0.0003212000000000, 0.0003155900000000, -0.0018735400000000 ] - [ 0.0000000000000000, -0.0020872800000000, 0.0010799600000000 ] - [ 0.0000000000000000, -0.0005695500000000, 0.0000733400000000 ] - [ 0.0000000000000000, 0.0020872800000000, 0.0010799600000000 ] - [ 0.0000000000000000, 0.0005695500000000, 0.0000733400000000 ] - [ -0.0002649200000000, -0.0002657500000000, 0.0011224300000000 ] - [ 0.0002649200000000, -0.0002657500000000, 0.0011224300000000 ] - [ -0.0002649200000000, 0.0002657500000000, 0.0011224300000000 ] - [ 0.0002649200000000, 0.0002657500000000, 0.0011224300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022541000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009861300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009849800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004791100000000 ] - [ 0.0004177800000000, 0.0000296400000000, 0.0002910600000000 ] - [ 0.0014763300000000, 0.0010993100000000, 0.0012660500000000 ] - [ 0.0001190100000000, -0.0000814000000000, 0.0001764200000000 ] - [ -0.0007720900000000, -0.0012371300000000, 0.0008482000000000 ] - [ -0.0014763300000000, 0.0010993100000000, 0.0012660500000000 ] - [ -0.0004177800000000, 0.0000296400000000, 0.0002910600000000 ] - [ 0.0007720900000000, -0.0012371300000000, 0.0008482000000000 ] - [ -0.0001190100000000, -0.0000814000000000, 0.0001764200000000 ] - [ 0.0004177800000000, -0.0000296400000000, 0.0002910600000000 ] - [ 0.0014763300000000, -0.0010993100000000, 0.0012660500000000 ] - [ 0.0001190100000000, 0.0000814000000000, 0.0001764200000000 ] - [ -0.0007720900000000, 0.0012371300000000, 0.0008482000000000 ] - [ -0.0011262300000000, 0.0016747200000000, 0.0013847900000000 ] - [ 0.0011135500000000, -0.0006493800000000, 0.0008701000000000 ] - [ -0.0001536000000000, 0.0005414400000000, 0.0003113500000000 ] - [ -0.0000395400000000, 0.0002389500000000, 0.0001996100000000 ] - [ -0.0011135500000000, 0.0006493800000000, 0.0008701000000000 ] - [ 0.0011262300000000, -0.0016747200000000, 0.0013847900000000 ] - [ 0.0000395400000000, -0.0002389500000000, 0.0001996100000000 ] - [ 0.0001536000000000, -0.0005414400000000, 0.0003113500000000 ] - [ -0.0011262300000000, -0.0016747200000000, 0.0013847900000000 ] - [ 0.0011135500000000, 0.0006493800000000, 0.0008701000000000 ] - [ -0.0001536000000000, -0.0005414400000000, 0.0003113500000000 ] - [ -0.0000395400000000, -0.0002389500000000, 0.0001996100000000 ] - [ -0.0011135500000000, -0.0006493800000000, 0.0008701000000000 ] - [ 0.0011262300000000, 0.0016747200000000, 0.0013847900000000 ] - [ 0.0000395400000000, 0.0002389500000000, 0.0001996100000000 ] - [ 0.0001536000000000, 0.0005414400000000, 0.0003113500000000 ] - [ -0.0014763300000000, -0.0010993100000000, 0.0012660500000000 ] - [ -0.0004177800000000, -0.0000296400000000, 0.0002910600000000 ] - [ 0.0007720900000000, 0.0012371300000000, 0.0008482000000000 ] - [ -0.0001190100000000, 0.0000814000000000, 0.0001764200000000 ] - [ 0.0001381200000000, 0.0006869500000000, -0.0017155000000000 ] - [ 0.0006676100000000, 0.0007267300000000, -0.0010236000000000 ] - [ -0.0000361200000000, -0.0002581500000000, -0.0004100900000000 ] - [ -0.0000446700000000, -0.0001833200000000, -0.0002282700000000 ] - [ -0.0006676100000000, 0.0007267300000000, -0.0010236000000000 ] - [ -0.0001381200000000, 0.0006869500000000, -0.0017155000000000 ] - [ 0.0000446700000000, -0.0001833200000000, -0.0002282700000000 ] - [ 0.0000361200000000, -0.0002581500000000, -0.0004100900000000 ] - [ 0.0001381200000000, -0.0006869500000000, -0.0017155000000000 ] - [ 0.0006676100000000, -0.0007267300000000, -0.0010236000000000 ] - [ -0.0000361200000000, 0.0002581500000000, -0.0004100900000000 ] - [ -0.0000446700000000, 0.0001833200000000, -0.0002282700000000 ] - [ 0.0001337200000000, 0.0000881200000000, -0.0003905500000000 ] - [ -0.0008086600000000, 0.0002667300000000, -0.0016949900000000 ] - [ 0.0000628100000000, 0.0000761200000000, -0.0002052000000000 ] - [ -0.0008461900000000, 0.0007869800000000, -0.0010002200000000 ] - [ 0.0008086600000000, -0.0002667300000000, -0.0016949900000000 ] - [ -0.0001337200000000, -0.0000881200000000, -0.0003905500000000 ] - [ 0.0008461900000000, -0.0007869800000000, -0.0010002200000000 ] - [ -0.0000628100000000, -0.0000761200000000, -0.0002052000000000 ] - [ 0.0001337200000000, -0.0000881200000000, -0.0003905500000000 ] - [ -0.0008086600000000, -0.0002667300000000, -0.0016949900000000 ] - [ 0.0000628100000000, -0.0000761200000000, -0.0002052000000000 ] - [ -0.0008461900000000, -0.0007869800000000, -0.0010002200000000 ] - [ 0.0008086600000000, 0.0002667300000000, -0.0016949900000000 ] - [ -0.0001337200000000, 0.0000881200000000, -0.0003905500000000 ] - [ 0.0008461900000000, 0.0007869800000000, -0.0010002200000000 ] - [ -0.0000628100000000, 0.0000761200000000, -0.0002052000000000 ] - [ -0.0006676100000000, -0.0007267300000000, -0.0010236000000000 ] - [ -0.0001381200000000, -0.0006869500000000, -0.0017155000000000 ] - [ 0.0000446700000000, 0.0001833200000000, -0.0002282700000000 ] - [ 0.0000361200000000, 0.0002581500000000, -0.0004100900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0021925000000000, -0.0014992300000000, -0.0007566600000000 ] - [ 0.0032822800000000, -0.0016795300000000, -0.0010574800000000 ] - [ -0.0083244200000000, 0.0041299300000000, -0.0040356900000000 ] - [ 0.0424703000000000, 0.0225916600000000, -0.0224514000000000 ] - [ 0.0001663500000000, -0.0016313200000000, 0.0037373100000000 ] - [ -0.0013886300000000, 0.0008625500000000, -0.0000893600000000 ] - [ 0.0009676200000000, 0.0003710500000000, 0.0011970600000000 ] - [ -0.0011698100000000, -0.0007496400000000, 0.0000517900000000 ] - [ 0.0011183000000000, -0.0013505500000000, -0.0019215500000000 ] - [ -0.0016381700000000, 0.0012753900000000, 0.0003597200000000 ] - [ 0.0009782200000000, -0.0001159200000000, -0.0003558800000000 ] - [ -0.0011026300000000, -0.0008084800000000, 0.0000516600000000 ] - [ -0.0012257700000000, -0.0004657400000000, 0.0004750100000000 ] - [ 0.0053547500000000, -0.0017310600000000, 0.0016312200000000 ] - [ -0.0003813200000000, 0.0001726000000000, 0.0001748300000000 ] - [ 0.0005429800000000, -0.0006577600000000, -0.0007103600000000 ] - [ 0.0001119600000000, -0.0006663200000000, 0.0000908900000000 ] - [ -0.0002449000000000, -0.0000107800000000, -0.0000226700000000 ] - [ 0.0011696900000000, 0.0019076700000000, 0.0011599100000000 ] - [ -0.0016043300000000, -0.0003394900000000, -0.0011822400000000 ] - [ -0.0003078100000000, -0.0001578700000000, 0.0000680700000000 ] - [ 0.0003396200000000, -0.0001687500000000, 0.0000749600000000 ] - [ -0.0004890800000000, 0.0002004000000000, 0.0001987800000000 ] - [ 0.0006271400000000, 0.0002413800000000, 0.0001928700000000 ] - [ 0.0001897500000000, -0.0002482800000000, 0.0000288900000000 ] - [ -0.0002212200000000, -0.0000355200000000, 0.0000178200000000 ] - [ 0.0009304600000000, 0.0004482100000000, 0.0002044700000000 ] - [ -0.0010558900000000, -0.0000320100000000, 0.0007287200000000 ] - [ -0.0004412300000000, -0.0000806000000000, -0.0001908400000000 ] - [ 0.0006088100000000, 0.0006967800000000, 0.0007459300000000 ] - [ -0.0002042400000000, 0.0000250800000000, -0.0001193400000000 ] - [ 0.0001864200000000, -0.0007701100000000, 0.0007854500000000 ] - [ -0.0631083900000000, -0.0246323200000000, 0.0250023500000000 ] - [ 0.0024800300000000, 0.0004245100000000, -0.0005237800000000 ] - [ -0.0003034200000000, 0.0004254300000000, 0.0001202000000000 ] - [ 0.0003690100000000, 0.0001954900000000, -0.0002008200000000 ] - [ 0.0100482900000000, -0.0025811300000000, 0.0025015000000000 ] - [ 0.0212822300000000, -0.0005036300000000, 0.0004011000000000 ] - [ 0.0000671200000000, 0.0000691300000000, 0.0000311200000000 ] - [ -0.0002010900000000, 0.0005398200000000, -0.0001854100000000 ] - [ -0.0024886200000000, 0.0026132300000000, 0.0010495500000000 ] - [ 0.0005436200000000, -0.0000710400000000, -0.0001195700000000 ] - [ -0.0081146300000000, 0.0004517900000000, 0.0041444800000000 ] - [ 0.0014324700000000, -0.0005345400000000, -0.0006213300000000 ] - [ 0.0001783600000000, 0.0005443900000000, -0.0013242300000000 ] - [ 0.0001697900000000, -0.0003925100000000, 0.0009591700000000 ] - [ -0.0000824200000000, 0.0001246300000000, -0.0000957700000000 ] - [ -0.0000856300000000, 0.0001940600000000, 0.0000650700000000 ] - [ -0.0002997500000000, 0.0003926300000000, -0.0002650700000000 ] - [ 0.0004387700000000, -0.0001919600000000, -0.0001674200000000 ] - [ -0.0003000000000000, -0.0005502000000000, -0.0002023300000000 ] - [ 0.0004407100000000, -0.0001244000000000, -0.0000575900000000 ] - [ 0.0001512900000000, 0.0002881100000000, -0.0002353400000000 ] - [ -0.0001391500000000, -0.0001970500000000, 0.0001278700000000 ] - [ -0.0001346800000000, -0.0006973000000000, -0.0005895100000000 ] - [ 0.0001462800000000, 0.0002864600000000, 0.0006124100000000 ] - [ -0.0005730500000000, 0.0007859200000000, -0.0027554200000000 ] - [ 0.0006164400000000, 0.0000995600000000, -0.0000840700000000 ] - [ -0.0001307800000000, 0.0001027900000000, 0.0000663100000000 ] - [ 0.0003240000000000, 0.0002204000000000, -0.0001339400000000 ] - [ 0.0012047600000000, 0.0014638400000000, 0.0005524500000000 ] - [ -0.0004931000000000, -0.0009382100000000, -0.0002468700000000 ] - [ 0.0007698400000000, -0.0009335500000000, 0.0003647800000000 ] - [ 0.0026626800000000, 0.0031723300000000, 0.0026844700000000 ] - [ 0.0001857800000000, 0.0002138800000000, -0.0002694300000000 ] - [ -0.0001075300000000, -0.0001442300000000, -0.0000925800000000 ] - [ -0.0001042700000000, -0.0001280600000000, -0.0001203600000000 ] - [ 0.0001819800000000, 0.0002129800000000, -0.0005216100000000 ] - [ -0.0004016900000000, 0.0002545600000000, -0.0004710500000000 ] - [ 0.0003378100000000, -0.0001710500000000, 0.0000928300000000 ] - [ -0.0004029900000000, 0.0001648000000000, -0.0006891000000000 ] - [ 0.0003396100000000, -0.0001068400000000, 0.0000147100000000 ] - [ 0.0001207400000000, -0.0001658400000000, -0.0003512200000000 ] - [ 0.0001172700000000, -0.0002554600000000, -0.0005363300000000 ] - [ -0.0000447900000000, 0.0001052800000000, -0.0000552700000000 ] - [ -0.0000485600000000, 0.0001729400000000, -0.0000992100000000 ] - [ -0.0008161700000000, 0.0004751200000000, 0.0001630800000000 ] - [ 0.0004391200000000, -0.0001362100000000, 0.0002075500000000 ] - [ -0.0048225200000000, 0.0028124600000000, -0.0027580500000000 ] - [ 0.0011260100000000, -0.0005243800000000, 0.0006225400000000 ] - [ 0.0008030200000000, -0.0004743700000000, 0.0009470000000000 ] - [ 0.0026667300000000, -0.0028078000000000, -0.0031004500000000 ] - [ -0.0000681700000000, 0.0001352700000000, 0.0001508900000000 ] - [ -0.0001362100000000, 0.0005292000000000, 0.0001992200000000 ] - [ -0.0081377000000000, -0.0042532700000000, -0.0004426900000000 ] - [ 0.0014259000000000, 0.0005005100000000, 0.0006138300000000 ] - [ -0.0001377600000000, 0.0005045500000000, 0.0001293700000000 ] - [ 0.0003482300000000, 0.0002108000000000, 0.0002436000000000 ] - [ 0.0005016000000000, 0.0006248100000000, 0.0001330200000000 ] - [ -0.0002908700000000, -0.0006257500000000, 0.0001485300000000 ] - [ -0.0004445400000000, -0.0006213400000000, 0.0006853600000000 ] - [ 0.0034910400000000, 0.0037899700000000, -0.0037069900000000 ] - [ -0.0005511300000000, -0.0004262500000000, -0.0009571200000000 ] - [ 0.0004088700000000, 0.0000790600000000, 0.0000208500000000 ] - [ -0.0001871800000000, 0.0000808300000000, -0.0002475700000000 ] - [ 0.0002846900000000, 0.0002033700000000, 0.0000903600000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021840400000000, 0.0015011400000000, 0.0007582200000000 ] - [ -0.0032545100000000, 0.0016508400000000, 0.0010354200000000 ] - [ 0.0083632500000000, -0.0041721600000000, 0.0040818100000000 ] - [ -0.0418010400000000, -0.0216005600000000, 0.0214625000000000 ] - [ -0.0002020900000000, 0.0016262900000000, -0.0037299400000000 ] - [ 0.0014037600000000, -0.0008596000000000, 0.0000961200000000 ] - [ -0.0009815400000000, -0.0003756400000000, -0.0011950000000000 ] - [ 0.0011807500000000, 0.0007438800000000, -0.0000472100000000 ] - [ -0.0012313500000000, 0.0012549600000000, 0.0018361200000000 ] - [ 0.0016437800000000, -0.0012645300000000, -0.0003554800000000 ] - [ -0.0009869100000000, 0.0001126600000000, 0.0003526300000000 ] - [ 0.0011078100000000, 0.0008048500000000, -0.0000511100000000 ] - [ 0.0012290500000000, 0.0004734900000000, -0.0004839900000000 ] - [ -0.0052885600000000, 0.0016154300000000, -0.0015161100000000 ] - [ 0.0003807300000000, -0.0001761600000000, -0.0001788300000000 ] - [ -0.0005372900000000, 0.0006615300000000, 0.0007135800000000 ] - [ -0.0001172200000000, 0.0006652500000000, -0.0000913300000000 ] - [ 0.0002495500000000, 0.0000097300000000, 0.0000227300000000 ] - [ -0.0012850500000000, -0.0018182400000000, -0.0010619300000000 ] - [ 0.0016094700000000, 0.0003352700000000, 0.0011718200000000 ] - [ 0.0003062000000000, 0.0001567200000000, -0.0000681000000000 ] - [ -0.0003364400000000, 0.0001663500000000, -0.0000738800000000 ] - [ 0.0004878500000000, -0.0001995100000000, -0.0001998400000000 ] - [ -0.0006224500000000, -0.0002376300000000, -0.0001877700000000 ] - [ -0.0001929700000000, 0.0002469300000000, -0.0000280700000000 ] - [ 0.0002241600000000, 0.0000349100000000, -0.0000178300000000 ] - [ -0.0009384200000000, -0.0004440800000000, -0.0002005300000000 ] - [ 0.0010600100000000, 0.0000320900000000, -0.0007253300000000 ] - [ 0.0004407200000000, 0.0000834400000000, 0.0001962600000000 ] - [ -0.0006023900000000, -0.0006987200000000, -0.0007498400000000 ] - [ 0.0002042300000000, -0.0000277600000000, 0.0001225600000000 ] - [ -0.0001844600000000, 0.0007689000000000, -0.0007858300000000 ] - [ 0.0620300200000000, 0.0237480600000000, -0.0242756100000000 ] - [ -0.0025997400000000, -0.0005393300000000, 0.0004965300000000 ] - [ 0.0001936900000000, -0.0005378100000000, -0.0001496300000000 ] - [ -0.0004900000000000, -0.0003129300000000, 0.0001772500000000 ] - [ -0.0101041200000000, 0.0024887200000000, -0.0025508700000000 ] - [ -0.0205913000000000, 0.0003903500000000, -0.0004308300000000 ] - [ 0.0000573700000000, -0.0001893400000000, -0.0000529200000000 ] - [ 0.0003084500000000, -0.0006493800000000, 0.0001529200000000 ] - [ 0.0023766300000000, -0.0024539000000000, -0.0010700300000000 ] - [ -0.0006654200000000, 0.0001872300000000, 0.0000958600000000 ] - [ 0.0079929400000000, -0.0004445200000000, -0.0041324900000000 ] - [ -0.0015531200000000, 0.0006545400000000, 0.0005968400000000 ] - [ -0.0002854700000000, -0.0004344400000000, 0.0013641100000000 ] - [ -0.0002938100000000, 0.0005075000000000, -0.0009351100000000 ] - [ -0.0000294400000000, -0.0000100400000000, 0.0001268200000000 ] - [ -0.0000363600000000, -0.0000729000000000, -0.0000435500000000 ] - [ 0.0004240500000000, -0.0005079400000000, 0.0002863800000000 ] - [ -0.0003260500000000, 0.0000770500000000, 0.0001979400000000 ] - [ 0.0004212200000000, 0.0004304100000000, 0.0002247900000000 ] - [ -0.0003245500000000, 0.0000089400000000, 0.0000860400000000 ] - [ -0.0002627400000000, -0.0004027600000000, 0.0002686100000000 ] - [ 0.0000189100000000, 0.0000823800000000, -0.0001031400000000 ] - [ 0.0000249700000000, 0.0005860800000000, 0.0006239800000000 ] - [ -0.0002693200000000, -0.0004073600000000, -0.0005895800000000 ] - [ 0.0007161600000000, -0.0006562400000000, 0.0027443400000000 ] - [ -0.0005050400000000, 0.0000123600000000, 0.0001169400000000 ] - [ 0.0002485900000000, 0.0000133000000000, -0.0000411500000000 ] - [ -0.0002069400000000, -0.0001023700000000, 0.0001605800000000 ] - [ -0.0010826700000000, -0.0013500300000000, -0.0005762500000000 ] - [ 0.0005987200000000, 0.0010555100000000, 0.0002178500000000 ] - [ -0.0006524900000000, 0.0010591100000000, -0.0003912300000000 ] - [ -0.0025432200000000, -0.0030514400000000, -0.0027131400000000 ] - [ -0.0002963300000000, -0.0003275000000000, 0.0002380900000000 ] - [ -0.0000085300000000, 0.0000304100000000, 0.0000633400000000 ] - [ -0.0000068700000000, 0.0000145900000000, 0.0000898600000000 ] - [ -0.0003018200000000, -0.0003309900000000, 0.0004963500000000 ] - [ 0.0005195400000000, -0.0003685300000000, 0.0004435400000000 ] - [ -0.0002249300000000, 0.0000583800000000, -0.0001250700000000 ] - [ 0.0005197000000000, -0.0002813100000000, 0.0006602700000000 ] - [ -0.0002236000000000, -0.0000092700000000, -0.0000437400000000 ] - [ -0.0002309400000000, 0.0002797900000000, 0.0003197300000000 ] - [ -0.0002342800000000, 0.0003687100000000, 0.0005061300000000 ] - [ -0.0000671900000000, 0.0000088900000000, 0.0000245300000000 ] - [ -0.0000723700000000, -0.0000534900000000, 0.0000748200000000 ] - [ 0.0007077800000000, -0.0003569300000000, -0.0001297000000000 ] - [ -0.0005613400000000, 0.0002546900000000, -0.0001844000000000 ] - [ 0.0046867800000000, -0.0026889500000000, 0.0027795200000000 ] - [ -0.0012465300000000, 0.0006431200000000, -0.0005986800000000 ] - [ -0.0006857400000000, 0.0003579600000000, -0.0009300600000000 ] - [ -0.0025468000000000, 0.0026909800000000, 0.0031247700000000 ] - [ 0.0001918300000000, -0.0002544800000000, -0.0001290500000000 ] - [ 0.0002443600000000, -0.0006389800000000, -0.0001656000000000 ] - [ 0.0080145500000000, 0.0040962200000000, 0.0005784900000000 ] - [ -0.0015469400000000, -0.0006189800000000, -0.0005908600000000 ] - [ 0.0000283000000000, -0.0006148600000000, -0.0000966000000000 ] - [ -0.0004680900000000, -0.0003286400000000, -0.0002169200000000 ] - [ -0.0003781900000000, -0.0005078200000000, -0.0001122500000000 ] - [ 0.0003962400000000, 0.0007382400000000, -0.0001147600000000 ] - [ 0.0005661200000000, 0.0007423300000000, -0.0006646400000000 ] - [ -0.0033895000000000, -0.0036792500000000, 0.0037408900000000 ] - [ 0.0006710600000000, 0.0005431700000000, 0.0009301800000000 ] - [ -0.0002969400000000, 0.0000322100000000, -0.0000541200000000 ] - [ 0.0003042200000000, 0.0000359200000000, 0.0002201900000000 ] - [ -0.0001661600000000, -0.0000845300000000, -0.0001183000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006978700000000, 0.0006978700000000, 0.0009447800000000 ] - [ -0.0012380700000000, 0.0017573300000000, 0.0030588500000000 ] - [ 0.0017573300000000, -0.0012380700000000, 0.0030588500000000 ] - [ -0.0217248500000000, -0.0217248500000000, 0.0417688800000000 ] - [ 0.0031657200000000, 0.0031657200000000, -0.0075804300000000 ] - [ -0.0005832000000000, -0.0000729400000000, -0.0021349900000000 ] - [ -0.0000729400000000, -0.0005832000000000, -0.0021349900000000 ] - [ 0.0004161000000000, 0.0004161000000000, -0.0007698500000000 ] - [ 0.0015230000000000, 0.0015230000000000, 0.0050828000000000 ] - [ 0.0006763900000000, -0.0007246700000000, 0.0004545100000000 ] - [ -0.0007246700000000, 0.0006763900000000, 0.0004545100000000 ] - [ 0.0007936800000000, 0.0007936800000000, 0.0001053200000000 ] - [ 0.0007378400000000, 0.0001581400000000, 0.0003070600000000 ] - [ -0.0018948600000000, 0.0011216100000000, 0.0013860500000000 ] - [ 0.0002403100000000, -0.0000210400000000, 0.0001932000000000 ] - [ -0.0004295300000000, 0.0001826600000000, 0.0008651600000000 ] - [ 0.0001581400000000, 0.0007378400000000, 0.0003070600000000 ] - [ -0.0000210400000000, 0.0002403100000000, 0.0001932000000000 ] - [ 0.0011216100000000, -0.0018948600000000, 0.0013860500000000 ] - [ 0.0001826600000000, -0.0004295300000000, 0.0008651600000000 ] - [ 0.0002609600000000, 0.0002609600000000, -0.0001220800000000 ] - [ -0.0003102000000000, 0.0004078200000000, -0.0002822800000000 ] - [ 0.0004078200000000, -0.0003102000000000, -0.0002822800000000 ] - [ -0.0007139600000000, -0.0007139600000000, -0.0012667100000000 ] - [ -0.0001361100000000, 0.0001397400000000, -0.0004071900000000 ] - [ 0.0001313200000000, 0.0000849800000000, -0.0002225200000000 ] - [ -0.0013701300000000, 0.0001966300000000, -0.0017100500000000 ] - [ 0.0008978800000000, -0.0000163700000000, -0.0010150500000000 ] - [ 0.0001397400000000, -0.0001361100000000, -0.0004071900000000 ] - [ 0.0001966300000000, -0.0013701300000000, -0.0017100500000000 ] - [ 0.0000849800000000, 0.0001313200000000, -0.0002225200000000 ] - [ -0.0000163700000000, 0.0008978800000000, -0.0010150500000000 ] - [ 0.0242306800000000, 0.0242306800000000, -0.0619686200000000 ] - [ -0.0005632800000000, 0.0000818100000000, -0.0002478500000000 ] - [ 0.0000818100000000, -0.0005632800000000, -0.0002478500000000 ] - [ -0.0002403300000000, -0.0002403300000000, -0.0000358900000000 ] - [ -0.0024504000000000, 0.0010029700000000, -0.0024740600000000 ] - [ -0.0004188900000000, 0.0040660600000000, -0.0080568000000000 ] - [ 0.0000094100000000, -0.0001591200000000, -0.0001926200000000 ] - [ 0.0002208600000000, -0.0006618600000000, -0.0000303500000000 ] - [ 0.0010029700000000, -0.0024504000000000, -0.0024740600000000 ] - [ -0.0001591200000000, 0.0000094100000000, -0.0001926200000000 ] - [ 0.0040660600000000, -0.0004188900000000, -0.0080568000000000 ] - [ -0.0006618600000000, 0.0002208600000000, -0.0000303500000000 ] - [ -0.0010037500000000, -0.0001611200000000, 0.0008301300000000 ] - [ 0.0012988200000000, -0.0002263300000000, 0.0008328400000000 ] - [ -0.0001038100000000, -0.0000218500000000, 0.0000272800000000 ] - [ 0.0000595000000000, -0.0001326800000000, 0.0000268300000000 ] - [ -0.0001611200000000, -0.0010037500000000, 0.0008301300000000 ] - [ -0.0000218500000000, -0.0001038100000000, 0.0000272800000000 ] - [ -0.0002263300000000, 0.0012988200000000, 0.0008328400000000 ] - [ -0.0001326800000000, 0.0000595000000000, 0.0000268300000000 ] - [ -0.0006541300000000, -0.0006541300000000, -0.0001185700000000 ] - [ 0.0005567300000000, -0.0001674600000000, 0.0004339900000000 ] - [ -0.0001674600000000, 0.0005567300000000, 0.0004339900000000 ] - [ 0.0002019400000000, 0.0002019400000000, -0.0001161300000000 ] - [ -0.0027187700000000, -0.0027187700000000, 0.0098474900000000 ] - [ -0.0000505100000000, 0.0001061500000000, 0.0000208100000000 ] - [ 0.0001061500000000, -0.0000505100000000, 0.0000208100000000 ] - [ -0.0000975600000000, -0.0000975600000000, 0.0000771500000000 ] - [ -0.0005113500000000, -0.0005113500000000, -0.0006735300000000 ] - [ 0.0002837000000000, -0.0003218600000000, -0.0007350900000000 ] - [ -0.0003218600000000, 0.0002837000000000, -0.0007350900000000 ] - [ -0.0026421800000000, -0.0026421800000000, -0.0046670200000000 ] - [ -0.0005622000000000, -0.0005622000000000, 0.0006948200000000 ] - [ -0.0001554700000000, -0.0001305700000000, 0.0004360900000000 ] - [ -0.0001305700000000, -0.0001554700000000, 0.0004360900000000 ] - [ -0.0003052100000000, -0.0003052100000000, 0.0006930900000000 ] - [ 0.0007281900000000, -0.0005762700000000, 0.0010798600000000 ] - [ 0.0000217000000000, -0.0001373600000000, 0.0001877400000000 ] - [ 0.0005086500000000, -0.0003850000000000, 0.0010766300000000 ] - [ -0.0000572500000000, -0.0000913300000000, 0.0001880100000000 ] - [ -0.0005762700000000, 0.0007281900000000, 0.0010798600000000 ] - [ -0.0003850000000000, 0.0005086500000000, 0.0010766300000000 ] - [ -0.0001373600000000, 0.0000217000000000, 0.0001877400000000 ] - [ -0.0000913300000000, -0.0000572500000000, 0.0001880100000000 ] - [ -0.0001994600000000, 0.0009929200000000, -0.0003999500000000 ] - [ -0.0002464500000000, 0.0001906900000000, -0.0000497800000000 ] - [ 0.0027155000000000, -0.0030593600000000, 0.0025999800000000 ] - [ -0.0006630900000000, 0.0002336100000000, -0.0001834700000000 ] - [ 0.0009929200000000, -0.0001994600000000, -0.0003999500000000 ] - [ -0.0030593600000000, 0.0027155000000000, 0.0025999800000000 ] - [ 0.0001906900000000, -0.0002464500000000, -0.0000497800000000 ] - [ 0.0002336100000000, -0.0006630900000000, -0.0001834700000000 ] - [ 0.0004611900000000, 0.0004611900000000, 0.0206959600000000 ] - [ -0.0006549500000000, -0.0001650000000000, -0.0001980600000000 ] - [ -0.0001650000000000, -0.0006549500000000, -0.0001980600000000 ] - [ -0.0002816300000000, -0.0002816300000000, -0.0000806500000000 ] - [ 0.0001737100000000, 0.0001737100000000, -0.0000286100000000 ] - [ 0.0001833700000000, 0.0007281800000000, -0.0002921700000000 ] - [ 0.0007281800000000, 0.0001833700000000, -0.0002921700000000 ] - [ -0.0036727400000000, -0.0036727400000000, 0.0034044800000000 ] - [ 0.0009942900000000, 0.0009942900000000, 0.0026152500000000 ] - [ 0.0000143900000000, 0.0002858700000000, 0.0003598100000000 ] - [ 0.0002858700000000, 0.0000143900000000, 0.0003598100000000 ] - [ -0.0000543700000000, -0.0000543700000000, 0.0000329700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007050800000000, -0.0007050800000000, -0.0009448600000000 ] - [ 0.0012553500000000, -0.0017852000000000, -0.0030784900000000 ] - [ -0.0017852000000000, 0.0012553500000000, -0.0030784900000000 ] - [ 0.0227046800000000, 0.0227046800000000, -0.0424355800000000 ] - [ -0.0031236300000000, -0.0031236300000000, 0.0075453700000000 ] - [ 0.0005728900000000, 0.0000794400000000, 0.0021328300000000 ] - [ 0.0000794400000000, 0.0005728900000000, 0.0021328300000000 ] - [ -0.0004192700000000, -0.0004192700000000, 0.0007698000000000 ] - [ -0.0016369800000000, -0.0016369800000000, -0.0051474600000000 ] - [ -0.0006723300000000, 0.0007219400000000, -0.0004597300000000 ] - [ 0.0007219400000000, -0.0006723300000000, -0.0004597300000000 ] - [ -0.0007941100000000, -0.0007941100000000, -0.0001064200000000 ] - [ -0.0007368500000000, -0.0001591900000000, -0.0003027400000000 ] - [ 0.0019813000000000, -0.0012220500000000, -0.0012750900000000 ] - [ -0.0002407800000000, 0.0000213700000000, -0.0001929100000000 ] - [ 0.0004313500000000, -0.0001840700000000, -0.0008615000000000 ] - [ -0.0001591900000000, -0.0007368500000000, -0.0003027400000000 ] - [ 0.0000213700000000, -0.0002407800000000, -0.0001929100000000 ] - [ -0.0012220500000000, 0.0019813000000000, -0.0012750900000000 ] - [ -0.0001840700000000, 0.0004313500000000, -0.0008615000000000 ] - [ -0.0002592900000000, -0.0002592900000000, 0.0001212000000000 ] - [ 0.0003078300000000, -0.0004050800000000, 0.0002810400000000 ] - [ -0.0004050800000000, 0.0003078300000000, 0.0002810400000000 ] - [ 0.0007070300000000, 0.0007070300000000, 0.0012594400000000 ] - [ 0.0001355900000000, -0.0001382700000000, 0.0004035400000000 ] - [ -0.0001318000000000, -0.0000846400000000, 0.0002213000000000 ] - [ 0.0013778500000000, -0.0002026300000000, 0.0017069500000000 ] - [ -0.0008996200000000, 0.0000149600000000, 0.0010139300000000 ] - [ -0.0001382700000000, 0.0001355900000000, 0.0004035400000000 ] - [ -0.0002026300000000, 0.0013778500000000, 0.0017069500000000 ] - [ -0.0000846400000000, -0.0001318000000000, 0.0002213000000000 ] - [ 0.0000149600000000, -0.0008996200000000, 0.0010139300000000 ] - [ -0.0250646100000000, -0.0250646100000000, 0.0629212300000000 ] - [ 0.0004476900000000, -0.0001965100000000, 0.0002203400000000 ] - [ -0.0001965100000000, 0.0004476900000000, 0.0002203400000000 ] - [ 0.0001245800000000, 0.0001245800000000, 0.0000083900000000 ] - [ 0.0026093300000000, -0.0011257600000000, 0.0024455000000000 ] - [ 0.0004250700000000, -0.0042205800000000, 0.0080374000000000 ] - [ 0.0001083300000000, 0.0000416400000000, 0.0001657700000000 ] - [ -0.0001089200000000, 0.0005479300000000, 0.0000022500000000 ] - [ -0.0011257600000000, 0.0026093300000000, 0.0024455000000000 ] - [ 0.0000416400000000, 0.0001083300000000, 0.0001657700000000 ] - [ -0.0042205800000000, 0.0004250700000000, 0.0080374000000000 ] - [ 0.0005479300000000, -0.0001089200000000, 0.0000022500000000 ] - [ 0.0008779200000000, 0.0002771200000000, -0.0008012700000000 ] - [ -0.0014009000000000, 0.0003358000000000, -0.0007967100000000 ] - [ -0.0000098200000000, 0.0001344400000000, 0.0000043900000000 ] - [ -0.0001737400000000, 0.0002452700000000, 0.0000042500000000 ] - [ 0.0002771200000000, 0.0008779200000000, -0.0008012700000000 ] - [ 0.0001344400000000, -0.0000098200000000, 0.0000043900000000 ] - [ 0.0003358000000000, -0.0014009000000000, -0.0007967100000000 ] - [ 0.0002452700000000, -0.0001737400000000, 0.0000042500000000 ] - [ 0.0005338200000000, 0.0005338200000000, 0.0001457800000000 ] - [ -0.0006674200000000, 0.0000529600000000, -0.0004009200000000 ] - [ 0.0000529600000000, -0.0006674200000000, -0.0004009200000000 ] - [ -0.0003124600000000, -0.0003124600000000, 0.0001496800000000 ] - [ 0.0027947400000000, 0.0027947400000000, -0.0096463300000000 ] - [ 0.0001629300000000, 0.0000085200000000, 0.0000091100000000 ] - [ 0.0000085200000000, 0.0001629300000000, 0.0000091100000000 ] - [ 0.0002091500000000, 0.0002091500000000, -0.0000447800000000 ] - [ 0.0006331100000000, 0.0006331100000000, 0.0006458200000000 ] - [ -0.0001725700000000, 0.0004424700000000, 0.0007058800000000 ] - [ 0.0004424700000000, -0.0001725700000000, 0.0007058800000000 ] - [ 0.0027650200000000, 0.0027650200000000, 0.0046630400000000 ] - [ 0.0004440300000000, 0.0004440300000000, -0.0007236600000000 ] - [ 0.0000430600000000, 0.0000167400000000, -0.0004684100000000 ] - [ 0.0000167400000000, 0.0000430600000000, -0.0004684100000000 ] - [ 0.0001925200000000, 0.0001925200000000, -0.0007257400000000 ] - [ -0.0006095800000000, 0.0004554400000000, -0.0011058100000000 ] - [ 0.0000906600000000, 0.0000238400000000, -0.0002208700000000 ] - [ -0.0003970500000000, 0.0002755500000000, -0.0011104400000000 ] - [ 0.0001707800000000, -0.0000226700000000, -0.0002208900000000 ] - [ 0.0004554400000000, -0.0006095800000000, -0.0011058100000000 ] - [ 0.0002755500000000, -0.0003970500000000, -0.0011104400000000 ] - [ 0.0000238400000000, 0.0000906600000000, -0.0002208700000000 ] - [ -0.0000226700000000, 0.0001707800000000, -0.0002208900000000 ] - [ 0.0000840200000000, -0.0008753400000000, 0.0004329600000000 ] - [ 0.0001296200000000, -0.0000737400000000, 0.0000753300000000 ] - [ -0.0028309500000000, 0.0031782400000000, -0.0025792400000000 ] - [ 0.0005492200000000, -0.0001217700000000, 0.0002109300000000 ] - [ -0.0008753400000000, 0.0000840200000000, 0.0004329600000000 ] - [ 0.0031782400000000, -0.0028309500000000, -0.0025792400000000 ] - [ -0.0000737400000000, 0.0001296200000000, 0.0000753300000000 ] - [ -0.0001217700000000, 0.0005492200000000, 0.0002109300000000 ] - [ -0.0005715300000000, -0.0005715300000000, -0.0212437400000000 ] - [ 0.0005411300000000, 0.0000519200000000, 0.0002271000000000 ] - [ 0.0000519200000000, 0.0005411300000000, 0.0002271000000000 ] - [ 0.0001654600000000, 0.0001654600000000, 0.0001076200000000 ] - [ -0.0000557300000000, -0.0000557300000000, 0.0000556700000000 ] - [ -0.0000715000000000, -0.0006129400000000, 0.0003206500000000 ] - [ -0.0006129400000000, -0.0000715000000000, 0.0003206500000000 ] - [ 0.0037839100000000, 0.0037839100000000, -0.0033703400000000 ] - [ -0.0008816000000000, -0.0008816000000000, -0.0026451600000000 ] - [ 0.0000982900000000, -0.0001718300000000, -0.0003923400000000 ] - [ -0.0001718300000000, 0.0000982900000000, -0.0003923400000000 ] - [ 0.0001665300000000, 0.0001665300000000, -0.0000671400000000 ]