# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/32eb99a1-d0ba-4955-9c1b-237d16f2f242/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 K2AgSb / Cmcm (63) / materials id 7643](https://mdr.nims.go.jp/datasets/45482916-9c30-44fd-aae9-0249f4b8031f) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.212919375000000, -4.088569900000000, 0.000000000000000 ] # a - [ 5.212919375000000, 4.088569900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.236257490000000 ] # c points: - symbol: K # 1 coordinates: [ 0.177932600000000, 0.477685860000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.822067400000000, 0.522314140000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.522314140000000, 0.822067400000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.477685860000000, 0.177932600000000, 0.250000000000000 ] mass: 39.098300 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Sb # 7 coordinates: [ 0.734128840000000, 0.265871160000000, 0.750000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.265871160000000, 0.734128840000000, 0.250000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.095915544444805, -0.122292149144864, 0.000000000000000 ] # a* - [ 0.095915544444805, 0.122292149144864, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160352583517202 ] # c*unit_cell: lattice: - [ 10.425838750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.177139800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.236257490000000 ] # c points: - symbol: K # 1 coordinates: [ 0.827809230000000, 0.649876630000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.172190770000000, 0.350123370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.172190770000000, 0.649876630000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.827809230000000, 0.350123370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.327809230000000, 0.149876630000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.672190770000000, 0.850123370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 7 coordinates: [ 0.672190770000000, 0.149876630000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 8 coordinates: [ 0.327809230000000, 0.850123370000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Ag # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 10 - symbol: Sb # 13 coordinates: [ 0.500000000000000, 0.765871160000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.234128840000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.000000000000000, 0.265871160000000, 0.750000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.000000000000000, 0.734128840000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 14supercell: lattice: - [ 20.851677500000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.354279600000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.472514980000000 ] # c points: - symbol: K # 1 coordinates: [ 0.413904615000000, 0.324938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.913904615000000, 0.324938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.413904615000000, 0.824938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.913904615000000, 0.824938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.413904615000000, 0.324938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.913904615000000, 0.324938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.413904615000000, 0.824938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.913904615000000, 0.824938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.086095385000000, 0.175061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.586095385000000, 0.175061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.086095385000000, 0.675061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.586095385000000, 0.675061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.086095385000000, 0.175061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.586095385000000, 0.175061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.086095385000000, 0.675061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.586095385000000, 0.675061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.086095385000000, 0.324938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.586095385000000, 0.324938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.086095385000000, 0.824938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.586095385000000, 0.824938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.086095385000000, 0.324938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.586095385000000, 0.324938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.086095385000000, 0.824938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.586095385000000, 0.824938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.413904615000000, 0.175061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.913904615000000, 0.175061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.413904615000000, 0.675061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.913904615000000, 0.675061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.413904615000000, 0.175061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.913904615000000, 0.175061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.413904615000000, 0.675061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.913904615000000, 0.675061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.163904615000000, 0.074938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 34 coordinates: [ 0.663904615000000, 0.074938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 35 coordinates: [ 0.163904615000000, 0.574938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 36 coordinates: [ 0.663904615000000, 0.574938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 37 coordinates: [ 0.163904615000000, 0.074938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 38 coordinates: [ 0.663904615000000, 0.074938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 39 coordinates: [ 0.163904615000000, 0.574938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 40 coordinates: [ 0.663904615000000, 0.574938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 41 coordinates: [ 0.336095385000000, 0.425061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 42 coordinates: [ 0.836095385000000, 0.425061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 43 coordinates: [ 0.336095385000000, 0.925061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 44 coordinates: [ 0.836095385000000, 0.925061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 45 coordinates: [ 0.336095385000000, 0.425061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 46 coordinates: [ 0.836095385000000, 0.425061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 47 coordinates: [ 0.336095385000000, 0.925061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 48 coordinates: [ 0.836095385000000, 0.925061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 49 coordinates: [ 0.336095385000000, 0.074938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 50 coordinates: [ 0.836095385000000, 0.074938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 51 coordinates: [ 0.336095385000000, 0.574938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 52 coordinates: [ 0.836095385000000, 0.574938315000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 53 coordinates: [ 0.336095385000000, 0.074938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 54 coordinates: [ 0.836095385000000, 0.074938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 55 coordinates: [ 0.336095385000000, 0.574938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 56 coordinates: [ 0.836095385000000, 0.574938315000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 57 coordinates: [ 0.163904615000000, 0.425061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 58 coordinates: [ 0.663904615000000, 0.425061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 59 coordinates: [ 0.163904615000000, 0.925061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 60 coordinates: [ 0.663904615000000, 0.925061685000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 61 coordinates: [ 0.163904615000000, 0.425061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 62 coordinates: [ 0.663904615000000, 0.425061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 63 coordinates: [ 0.163904615000000, 0.925061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 64 coordinates: [ 0.663904615000000, 0.925061685000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 25 - symbol: Ag # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 73 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 73 - symbol: Sb # 97 coordinates: [ 0.250000000000000, 0.382935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.750000000000000, 0.382935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.250000000000000, 0.882935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.750000000000000, 0.882935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.250000000000000, 0.382935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.750000000000000, 0.382935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.250000000000000, 0.882935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.750000000000000, 0.882935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.250000000000000, 0.117064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.750000000000000, 0.117064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.250000000000000, 0.617064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.750000000000000, 0.617064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.250000000000000, 0.117064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.750000000000000, 0.117064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.250000000000000, 0.617064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.750000000000000, 0.617064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.000000000000000, 0.132935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 114 coordinates: [ 0.500000000000000, 0.132935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 115 coordinates: [ 0.000000000000000, 0.632935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.632935580000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.132935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.132935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.632935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.632935580000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.367064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.367064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.867064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 124 coordinates: [ 0.500000000000000, 0.867064420000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 125 coordinates: [ 0.000000000000000, 0.367064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.367064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.867064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.867064420000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.167514450000000, 0.041968830000000, 0.000000000000000 ] - [ 0.231417200000000, 1.146093570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.079335720000000 ]- # 2 (K) - [ 1.167514450000000, 0.041968830000000, 0.000000000000000 ] - [ 0.231417200000000, 1.146093570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.079335720000000 ]- # 3 (K) - [ 1.167514450000000, -0.041968830000000, 0.000000000000000 ] - [ -0.231417200000000, 1.146093570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.079335720000000 ]- # 4 (K) - [ 1.167514450000000, -0.041968830000000, 0.000000000000000 ] - [ -0.231417200000000, 1.146093570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.079335720000000 ]- # 5 (Ag) - [ -0.679694740000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.530436840000000, -0.692566500000000 ] - [ 0.000000000000000, -1.531537910000000, 0.458119480000000 ]- # 6 (Ag) - [ -0.679694740000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.530436840000000, 0.692566500000000 ] - [ -0.000000000000000, 1.531537910000000, 0.458119480000000 ]- # 7 (Sb) - [ -1.655334160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.822623980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.616790910000000 ]- # 8 (Sb) - [ -1.655334160000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.822623980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.616790910000000 ]dielectric_constant: - [ 5.939414940000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.572825119999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.118238229999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0187038000000000, 0.0030440700000000, 0.0000000000000000 ] - [ -0.0005804800000000, -0.0001460400000000, 0.0000000000000000 ] - [ -0.0009483800000000, -0.0001520500000000, 0.0000000000000000 ] - [ -0.0006144800000000, -0.0001245100000000, 0.0000000000000000 ] - [ -0.0010036000000000, -0.0002151700000000, 0.0000000000000000 ] - [ -0.0006154200000000, -0.0001348400000000, 0.0000000000000000 ] - [ -0.0009420100000000, -0.0000812800000000, 0.0000000000000000 ] - [ -0.0006117300000000, -0.0001275000000000, 0.0000000000000000 ] - [ 0.0009621100000000, 0.0001830000000000, 0.0000716000000000 ] - [ 0.0008661000000000, 0.0000352200000000, -0.0001585900000000 ] - [ 0.0007393400000000, 0.0001299200000000, -0.0000010700000000 ] - [ 0.0008608700000000, 0.0002233200000000, -0.0000139800000000 ] - [ 0.0009621100000000, 0.0001830000000000, -0.0000716000000000 ] - [ 0.0008661000000000, 0.0000352200000000, 0.0001585900000000 ] - [ 0.0007393400000000, 0.0001299200000000, 0.0000010700000000 ] - [ 0.0008608700000000, 0.0002233200000000, 0.0000139800000000 ] - [ 0.0009979700000000, -0.0002259200000000, 0.0000000000000000 ] - [ 0.0059723200000000, -0.0000612800000000, 0.0000000000000000 ] - [ 0.0007321400000000, -0.0001272600000000, 0.0000000000000000 ] - [ 0.0008395700000000, -0.0001415800000000, 0.0000000000000000 ] - [ 0.0008139600000000, -0.0001575400000000, 0.0000000000000000 ] - [ 0.0008609900000000, -0.0001943500000000, 0.0000000000000000 ] - [ 0.0007463900000000, -0.0001276100000000, 0.0000000000000000 ] - [ 0.0008064200000000, -0.0000796200000000, 0.0000000000000000 ] - [ -0.0015439000000000, 0.0002312100000000, 0.0001396600000000 ] - [ -0.0005980700000000, 0.0001329400000000, -0.0000018100000000 ] - [ -0.0009841100000000, 0.0002061500000000, -0.0000046300000000 ] - [ -0.0006129700000000, 0.0001316100000000, 0.0000012300000000 ] - [ -0.0015439000000000, 0.0002312100000000, -0.0001396600000000 ] - [ -0.0005980700000000, 0.0001329400000000, 0.0000018100000000 ] - [ -0.0009841100000000, 0.0002061500000000, 0.0000046300000000 ] - [ -0.0006129700000000, 0.0001316100000000, -0.0000012300000000 ] - [ -0.0005602800000000, 0.0001078000000000, 0.0000000000000000 ] - [ -0.0005594200000000, -0.0001723800000000, 0.0000000000000000 ] - [ -0.0005600200000000, -0.0002767000000000, 0.0000000000000000 ] - [ -0.0005600500000000, -0.0000966100000000, 0.0000000000000000 ] - [ -0.0005731400000000, -0.0000940200000000, 0.0000000000000000 ] - [ -0.0006580800000000, -0.0001291000000000, 0.0000000000000000 ] - [ -0.0006581800000000, -0.0001668900000000, 0.0000000000000000 ] - [ -0.0005730800000000, -0.0001361400000000, 0.0000000000000000 ] - [ 0.0006363400000000, -0.0006902500000000, 0.0014841600000000 ] - [ 0.0008058000000000, 0.0001379700000000, -0.0000250500000000 ] - [ 0.0004540100000000, 0.0002169300000000, -0.0000400000000000 ] - [ 0.0008000200000000, 0.0001415500000000, 0.0000031900000000 ] - [ 0.0006363400000000, -0.0006902500000000, -0.0014841600000000 ] - [ 0.0008058000000000, 0.0001379700000000, 0.0000250500000000 ] - [ 0.0004540100000000, 0.0002169300000000, 0.0000400000000000 ] - [ 0.0008000200000000, 0.0001415500000000, -0.0000031900000000 ] - [ 0.0004863900000000, 0.0007353900000000, 0.0000000000000000 ] - [ 0.0008046100000000, -0.0001476200000000, 0.0000000000000000 ] - [ 0.0004855600000000, -0.0008908600000000, 0.0000000000000000 ] - [ 0.0008047400000000, -0.0001211600000000, 0.0000000000000000 ] - [ 0.0004160600000000, -0.0000835700000000, 0.0000000000000000 ] - [ 0.0007981900000000, -0.0001341000000000, 0.0000000000000000 ] - [ 0.0004158600000000, -0.0001426000000000, 0.0000000000000000 ] - [ 0.0007982300000000, -0.0001465900000000, 0.0000000000000000 ] - [ -0.0005358700000000, -0.0000074700000000, 0.0001081400000000 ] - [ -0.0005355700000000, 0.0001408900000000, -0.0000658100000000 ] - [ -0.0006260900000000, 0.0002355500000000, -0.0000253800000000 ] - [ -0.0006260200000000, 0.0001319400000000, -0.0000103200000000 ] - [ -0.0005358700000000, -0.0000074700000000, -0.0001081400000000 ] - [ -0.0005355700000000, 0.0001408900000000, 0.0000658100000000 ] - [ -0.0006260900000000, 0.0002355500000000, 0.0000253800000000 ] - [ -0.0006260200000000, 0.0001319400000000, 0.0000103200000000 ] - [ 0.0000356100000000, -0.0001108900000000, 0.0000736300000000 ] - [ -0.0000495300000000, 0.0000045100000000, -0.0000005400000000 ] - [ 0.0000434400000000, -0.0000023200000000, -0.0000042400000000 ] - [ -0.0000510400000000, 0.0000064800000000, -0.0000065100000000 ] - [ 0.0002367100000000, 0.0007668400000000, -0.0006978600000000 ] - [ -0.0000826700000000, -0.0000340000000000, 0.0000240100000000 ] - [ 0.0000424800000000, -0.0000044800000000, 0.0000173600000000 ] - [ -0.0000516100000000, 0.0000042200000000, -0.0000066100000000 ] - [ 0.0002367100000000, 0.0007668400000000, 0.0006978600000000 ] - [ -0.0000826700000000, -0.0000340000000000, -0.0000240100000000 ] - [ 0.0000424800000000, -0.0000044800000000, -0.0000173600000000 ] - [ -0.0000516100000000, 0.0000042200000000, 0.0000066100000000 ] - [ 0.0000356100000000, -0.0001108900000000, -0.0000736300000000 ] - [ -0.0000495300000000, 0.0000045100000000, 0.0000005400000000 ] - [ 0.0000434400000000, -0.0000023200000000, 0.0000042400000000 ] - [ -0.0000510400000000, 0.0000064800000000, 0.0000065100000000 ] - [ -0.0000540300000000, 0.0000083700000000, -0.0000116500000000 ] - [ 0.0000522100000000, 0.0000435200000000, -0.0000161300000000 ] - [ -0.0000593800000000, -0.0000198700000000, 0.0000136200000000 ] - [ 0.0002036700000000, 0.0000744400000000, -0.0000609900000000 ] - [ -0.0000606000000000, 0.0000171400000000, -0.0000204900000000 ] - [ 0.0001939400000000, -0.0000781200000000, 0.0000969900000000 ] - [ -0.0000527400000000, -0.0000104700000000, 0.0000142700000000 ] - [ 0.0005698400000000, 0.0008612600000000, 0.0001786100000000 ] - [ -0.0000606000000000, 0.0000171400000000, 0.0000204900000000 ] - [ 0.0001939400000000, -0.0000781200000000, -0.0000969900000000 ] - [ -0.0000527400000000, -0.0000104700000000, -0.0000142700000000 ] - [ 0.0005698400000000, 0.0008612600000000, -0.0001786100000000 ] - [ -0.0000540300000000, 0.0000083700000000, 0.0000116500000000 ] - [ 0.0000522100000000, 0.0000435200000000, 0.0000161300000000 ] - [ -0.0000593800000000, -0.0000198700000000, -0.0000136200000000 ] - [ 0.0002036700000000, 0.0000744400000000, 0.0000609900000000 ] - [ 0.0069543700000000, 0.0014656700000000, 0.0000000000000000 ] - [ -0.0003844200000000, 0.0041785200000000, 0.0000000000000000 ] - [ 0.0001168200000000, 0.0041210800000000, 0.0000000000000000 ] - [ -0.0001214400000000, 0.0041923300000000, 0.0000000000000000 ] - [ 0.0001505800000000, 0.0043689100000000, 0.0000000000000000 ] - [ -0.0001289700000000, 0.0042138100000000, 0.0000000000000000 ] - [ 0.0001108100000000, 0.0040895400000000, 0.0000000000000000 ] - [ -0.0001166600000000, 0.0041778800000000, 0.0000000000000000 ] - [ 0.0000461700000000, -0.0047126100000000, -0.0003791600000000 ] - [ -0.0001275200000000, -0.0041675300000000, 0.0000326800000000 ] - [ 0.0001143200000000, -0.0040379500000000, -0.0000688000000000 ] - [ -0.0001463700000000, -0.0042237000000000, 0.0000104500000000 ] - [ 0.0000461700000000, -0.0047126100000000, 0.0003791600000000 ] - [ -0.0001275200000000, -0.0041675300000000, -0.0000326800000000 ] - [ 0.0001143200000000, -0.0040379500000000, 0.0000688000000000 ] - [ -0.0001463700000000, -0.0042237000000000, -0.0000104500000000 ] - [ -0.0002059900000000, 0.0041304500000000, 0.0000000000000000 ] - [ 0.0014128400000000, 0.0024094200000000, 0.0000000000000000 ] - [ -0.0001129300000000, 0.0042473900000000, 0.0000000000000000 ] - [ 0.0001177100000000, 0.0039181700000000, 0.0000000000000000 ] - [ -0.0001759400000000, 0.0041814200000000, 0.0000000000000000 ] - [ 0.0001595000000000, 0.0042302400000000, 0.0000000000000000 ] - [ -0.0000807100000000, 0.0042407000000000, 0.0000000000000000 ] - [ 0.0000192700000000, 0.0038221600000000, 0.0000000000000000 ] - [ -0.0002125200000000, -0.0041528300000000, -0.0000438500000000 ] - [ 0.0015051200000000, -0.0039774900000000, -0.0017422200000000 ] - [ -0.0000995200000000, -0.0042485800000000, -0.0000043400000000 ] - [ 0.0000560300000000, -0.0041064500000000, 0.0001471400000000 ] - [ -0.0002125200000000, -0.0041528300000000, 0.0000438500000000 ] - [ 0.0015051200000000, -0.0039774900000000, 0.0017422200000000 ] - [ -0.0000995200000000, -0.0042485800000000, 0.0000043400000000 ] - [ 0.0000560300000000, -0.0041064500000000, -0.0001471400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0174644900000000, -0.0033964300000000, 0.0000000000000000 ] - [ -0.0008259200000000, -0.0001239600000000, 0.0000000000000000 ] - [ -0.0004578300000000, -0.0001178900000000, 0.0000000000000000 ] - [ -0.0007924600000000, -0.0001457400000000, 0.0000000000000000 ] - [ -0.0004008000000000, -0.0000541900000000, 0.0000000000000000 ] - [ -0.0007915700000000, -0.0001350700000000, 0.0000000000000000 ] - [ -0.0004640400000000, -0.0001890100000000, 0.0000000000000000 ] - [ -0.0007952400000000, -0.0001425700000000, 0.0000000000000000 ] - [ 0.0004428200000000, 0.0000870200000000, -0.0000718400000000 ] - [ 0.0005410400000000, 0.0002335700000000, 0.0001569700000000 ] - [ 0.0006669600000000, 0.0001399300000000, 0.0000012500000000 ] - [ 0.0005453100000000, 0.0000466000000000, 0.0000137900000000 ] - [ 0.0004428200000000, 0.0000870200000000, 0.0000718400000000 ] - [ 0.0005410400000000, 0.0002335700000000, -0.0001569700000000 ] - [ 0.0006669600000000, 0.0001399300000000, -0.0000012500000000 ] - [ 0.0005453100000000, 0.0000466000000000, -0.0000137900000000 ] - [ 0.0004074400000000, -0.0000419300000000, 0.0000000000000000 ] - [ -0.0044923300000000, -0.0002068900000000, 0.0000000000000000 ] - [ 0.0006740100000000, -0.0001430700000000, 0.0000000000000000 ] - [ 0.0005670200000000, -0.0001277200000000, 0.0000000000000000 ] - [ 0.0005917900000000, -0.0001121800000000, 0.0000000000000000 ] - [ 0.0005455500000000, -0.0000750100000000, 0.0000000000000000 ] - [ 0.0006598800000000, -0.0001426000000000, 0.0000000000000000 ] - [ 0.0005990700000000, -0.0001905300000000, 0.0000000000000000 ] - [ 0.0001388100000000, 0.0000446200000000, -0.0001320500000000 ] - [ -0.0008088900000000, 0.0001371100000000, 0.0000017900000000 ] - [ -0.0004220100000000, 0.0000641400000000, 0.0000040700000000 ] - [ -0.0007938000000000, 0.0001384300000000, -0.0000010700000000 ] - [ 0.0001388100000000, 0.0000446200000000, 0.0001320500000000 ] - [ -0.0008088900000000, 0.0001371100000000, -0.0000017900000000 ] - [ -0.0004220100000000, 0.0000641400000000, -0.0000040700000000 ] - [ -0.0007938000000000, 0.0001384300000000, 0.0000010700000000 ] - [ -0.0008476000000000, -0.0003789600000000, 0.0000000000000000 ] - [ -0.0008474400000000, -0.0000983500000000, 0.0000000000000000 ] - [ -0.0008480500000000, 0.0000052700000000, 0.0000000000000000 ] - [ -0.0008474400000000, -0.0001730600000000, 0.0000000000000000 ] - [ -0.0008346400000000, -0.0001763200000000, 0.0000000000000000 ] - [ -0.0007489900000000, -0.0001409700000000, 0.0000000000000000 ] - [ -0.0007489900000000, -0.0001030100000000, 0.0000000000000000 ] - [ -0.0008345900000000, -0.0001343300000000, 0.0000000000000000 ] - [ 0.0007765700000000, 0.0009620800000000, -0.0014872000000000 ] - [ 0.0006008700000000, 0.0001321400000000, 0.0000246000000000 ] - [ 0.0009537600000000, 0.0000523600000000, 0.0000400100000000 ] - [ 0.0006061900000000, 0.0001283600000000, -0.0000031000000000 ] - [ 0.0007765700000000, 0.0009620800000000, 0.0014872000000000 ] - [ 0.0006008700000000, 0.0001321400000000, -0.0000246000000000 ] - [ 0.0009537600000000, 0.0000523600000000, -0.0000400100000000 ] - [ 0.0006061900000000, 0.0001283600000000, 0.0000031000000000 ] - [ 0.0009243600000000, -0.0010062400000000, 0.0000000000000000 ] - [ 0.0006016000000000, -0.0001226600000000, 0.0000000000000000 ] - [ 0.0009234700000000, 0.0006212600000000, 0.0000000000000000 ] - [ 0.0006020400000000, -0.0001483900000000, 0.0000000000000000 ] - [ 0.0009920700000000, -0.0001868500000000, 0.0000000000000000 ] - [ 0.0006082100000000, -0.0001360700000000, 0.0000000000000000 ] - [ 0.0009917900000000, -0.0001269900000000, 0.0000000000000000 ] - [ 0.0006083100000000, -0.0001235300000000, 0.0000000000000000 ] - [ -0.0008721000000000, 0.0002783800000000, -0.0001061400000000 ] - [ -0.0008720200000000, 0.0001294300000000, 0.0000647000000000 ] - [ -0.0007812900000000, 0.0000337800000000, 0.0000255000000000 ] - [ -0.0007811600000000, 0.0001380700000000, 0.0000106500000000 ] - [ -0.0008721000000000, 0.0002783800000000, 0.0001061400000000 ] - [ -0.0008720200000000, 0.0001294300000000, -0.0000647000000000 ] - [ -0.0007812900000000, 0.0000337800000000, -0.0000255000000000 ] - [ -0.0007811600000000, 0.0001380700000000, -0.0000106500000000 ] - [ -0.0000355800000000, 0.0001120200000000, -0.0000740900000000 ] - [ 0.0000497500000000, -0.0000042200000000, -0.0000000300000000 ] - [ -0.0000432900000000, 0.0000020500000000, 0.0000042300000000 ] - [ 0.0000510300000000, -0.0000062700000000, 0.0000064700000000 ] - [ -0.0002548500000000, -0.0007766700000000, 0.0007094200000000 ] - [ 0.0000819400000000, 0.0000336200000000, -0.0000235700000000 ] - [ -0.0000424400000000, 0.0000039700000000, -0.0000171700000000 ] - [ 0.0000523100000000, -0.0000038500000000, 0.0000067100000000 ] - [ -0.0002548500000000, -0.0007766700000000, -0.0007094200000000 ] - [ 0.0000819400000000, 0.0000336200000000, 0.0000235700000000 ] - [ -0.0000424400000000, 0.0000039700000000, 0.0000171700000000 ] - [ 0.0000523100000000, -0.0000038500000000, -0.0000067100000000 ] - [ -0.0000355800000000, 0.0001120200000000, 0.0000740900000000 ] - [ 0.0000497500000000, -0.0000042200000000, 0.0000000300000000 ] - [ -0.0000432900000000, 0.0000020500000000, -0.0000042300000000 ] - [ 0.0000510300000000, -0.0000062700000000, -0.0000064700000000 ] - [ 0.0000536400000000, -0.0000088900000000, 0.0000118000000000 ] - [ -0.0000524800000000, -0.0000434600000000, 0.0000167400000000 ] - [ 0.0000585100000000, 0.0000205400000000, -0.0000141600000000 ] - [ -0.0002012300000000, -0.0000778400000000, 0.0000601000000000 ] - [ 0.0000608400000000, -0.0000176300000000, 0.0000203800000000 ] - [ -0.0001897100000000, 0.0000777300000000, -0.0000994600000000 ] - [ 0.0000528200000000, 0.0000109400000000, -0.0000140200000000 ] - [ -0.0005677100000000, -0.0008515100000000, -0.0001736300000000 ] - [ 0.0000608400000000, -0.0000176300000000, -0.0000203800000000 ] - [ -0.0001897100000000, 0.0000777300000000, 0.0000994600000000 ] - [ 0.0000528200000000, 0.0000109400000000, 0.0000140200000000 ] - [ -0.0005677100000000, -0.0008515100000000, 0.0001736300000000 ] - [ 0.0000536400000000, -0.0000088900000000, -0.0000118000000000 ] - [ -0.0000524800000000, -0.0000434600000000, -0.0000167400000000 ] - [ 0.0000585100000000, 0.0000205400000000, 0.0000141600000000 ] - [ -0.0002012300000000, -0.0000778400000000, -0.0000601000000000 ] - [ -0.0071997500000000, 0.0070230200000000, 0.0000000000000000 ] - [ 0.0003808900000000, 0.0042237000000000, 0.0000000000000000 ] - [ -0.0001171000000000, 0.0042825500000000, 0.0000000000000000 ] - [ 0.0001218200000000, 0.0042109100000000, 0.0000000000000000 ] - [ -0.0001506400000000, 0.0040328100000000, 0.0000000000000000 ] - [ 0.0001299700000000, 0.0041888300000000, 0.0000000000000000 ] - [ -0.0001115200000000, 0.0043147700000000, 0.0000000000000000 ] - [ 0.0001168900000000, 0.0042254300000000, 0.0000000000000000 ] - [ -0.0000467500000000, -0.0036875200000000, 0.0003812200000000 ] - [ 0.0001278800000000, -0.0042351200000000, -0.0000324800000000 ] - [ -0.0001144300000000, -0.0043652300000000, 0.0000686300000000 ] - [ 0.0001465800000000, -0.0041789700000000, -0.0000104500000000 ] - [ -0.0000467500000000, -0.0036875200000000, -0.0003812200000000 ] - [ 0.0001278800000000, -0.0042351200000000, 0.0000324800000000 ] - [ -0.0001144300000000, -0.0043652300000000, -0.0000686300000000 ] - [ 0.0001465800000000, -0.0041789700000000, 0.0000104500000000 ] - [ 0.0002066500000000, 0.0042721900000000, 0.0000000000000000 ] - [ -0.0014049100000000, 0.0059551100000000, 0.0000000000000000 ] - [ 0.0001124800000000, 0.0041559500000000, 0.0000000000000000 ] - [ -0.0001172900000000, 0.0044843400000000, 0.0000000000000000 ] - [ 0.0001766900000000, 0.0042213600000000, 0.0000000000000000 ] - [ -0.0001602200000000, 0.0041722000000000, 0.0000000000000000 ] - [ 0.0000809900000000, 0.0041621700000000, 0.0000000000000000 ] - [ -0.0000214800000000, 0.0045824100000000, 0.0000000000000000 ] - [ 0.0002126100000000, -0.0042502900000000, 0.0000431600000000 ] - [ -0.0014962200000000, -0.0044149200000000, 0.0017088000000000 ] - [ 0.0000998300000000, -0.0041539400000000, 0.0000042800000000 ] - [ -0.0000574400000000, -0.0042974300000000, -0.0001482600000000 ] - [ 0.0002126100000000, -0.0042502900000000, -0.0000431600000000 ] - [ -0.0014962200000000, -0.0044149200000000, -0.0017088000000000 ] - [ 0.0000998300000000, -0.0041539400000000, -0.0000042800000000 ] - [ -0.0000574400000000, -0.0042974300000000, 0.0001482600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0024732600000000, -0.0118688800000000, 0.0000000000000000 ] - [ -0.0007147700000000, -0.0001466700000000, 0.0000000000000000 ] - [ -0.0007209500000000, 0.0001363400000000, 0.0000000000000000 ] - [ -0.0006932400000000, -0.0001291400000000, 0.0000000000000000 ] - [ -0.0007840200000000, -0.0002172100000000, 0.0000000000000000 ] - [ -0.0007038000000000, -0.0001562100000000, 0.0000000000000000 ] - [ -0.0006498900000000, -0.0000920500000000, 0.0000000000000000 ] - [ -0.0006962600000000, -0.0001191200000000, 0.0000000000000000 ] - [ 0.0007517800000000, 0.0001017800000000, -0.0000214400000000 ] - [ 0.0006049200000000, -0.0000034100000000, 0.0002011500000000 ] - [ 0.0006987200000000, 0.0001472100000000, 0.0000065500000000 ] - [ 0.0007923500000000, 0.0003067100000000, -0.0001690600000000 ] - [ 0.0007517800000000, 0.0001017800000000, 0.0000214400000000 ] - [ 0.0006049200000000, -0.0000034100000000, -0.0002011500000000 ] - [ 0.0006987200000000, 0.0001472100000000, -0.0000065500000000 ] - [ 0.0007923500000000, 0.0003067100000000, 0.0001690600000000 ] - [ 0.0007959300000000, -0.0001338400000000, 0.0000000000000000 ] - [ 0.0006239600000000, -0.0011721100000000, 0.0000000000000000 ] - [ 0.0006958000000000, -0.0001235500000000, 0.0000000000000000 ] - [ 0.0007107600000000, 0.0001373600000000, 0.0000000000000000 ] - [ 0.0007263500000000, -0.0001676500000000, 0.0000000000000000 ] - [ 0.0007636000000000, -0.0001691200000000, 0.0000000000000000 ] - [ 0.0006962400000000, -0.0001134500000000, 0.0000000000000000 ] - [ 0.0006479600000000, -0.0000928600000000, 0.0000000000000000 ] - [ -0.0007970600000000, 0.0008581400000000, 0.0018017800000000 ] - [ -0.0007017100000000, 0.0001229600000000, -0.0000067300000000 ] - [ -0.0007748700000000, 0.0002912800000000, -0.0001324700000000 ] - [ -0.0007005000000000, 0.0001465200000000, 0.0000044300000000 ] - [ -0.0007970600000000, 0.0008581400000000, -0.0018017800000000 ] - [ -0.0007017100000000, 0.0001229600000000, 0.0000067300000000 ] - [ -0.0007748700000000, 0.0002912800000000, 0.0001324700000000 ] - [ -0.0007005000000000, 0.0001465200000000, -0.0000044300000000 ] - [ -0.0006657900000000, -0.0001409200000000, 0.0000000000000000 ] - [ -0.0008445300000000, -0.0001232900000000, 0.0000000000000000 ] - [ -0.0007410200000000, -0.0001235000000000, 0.0000000000000000 ] - [ -0.0004598300000000, -0.0001413200000000, 0.0000000000000000 ] - [ -0.0007046600000000, -0.0001257200000000, 0.0000000000000000 ] - [ -0.0007356300000000, -0.0001442600000000, 0.0000000000000000 ] - [ -0.0006980400000000, -0.0001444000000000, 0.0000000000000000 ] - [ -0.0006629000000000, -0.0001259300000000, 0.0000000000000000 ] - [ -0.0001228800000000, 0.0002590400000000, -0.0014219700000000 ] - [ 0.0007067100000000, 0.0001242100000000, 0.0000041300000000 ] - [ 0.0007860900000000, 0.0002129200000000, 0.0000442100000000 ] - [ 0.0007103700000000, 0.0001487000000000, -0.0000033600000000 ] - [ -0.0001228800000000, 0.0002590400000000, 0.0014219700000000 ] - [ 0.0007067100000000, 0.0001242100000000, -0.0000041300000000 ] - [ 0.0007860900000000, 0.0002129200000000, -0.0000442100000000 ] - [ 0.0007103700000000, 0.0001487000000000, 0.0000033600000000 ] - [ 0.0014552000000000, 0.0012905600000000, 0.0000000000000000 ] - [ 0.0006901100000000, -0.0001336700000000, 0.0000000000000000 ] - [ -0.0001725800000000, 0.0013085000000000, 0.0000000000000000 ] - [ 0.0007163800000000, -0.0001337300000000, 0.0000000000000000 ] - [ 0.0007115500000000, -0.0001085500000000, 0.0000000000000000 ] - [ 0.0007152600000000, -0.0001338500000000, 0.0000000000000000 ] - [ 0.0006524700000000, -0.0001085500000000, 0.0000000000000000 ] - [ 0.0007029100000000, -0.0001340100000000, 0.0000000000000000 ] - [ -0.0007095500000000, 0.0001084800000000, 0.0000039400000000 ] - [ -0.0005609600000000, 0.0001084000000000, -0.0000361000000000 ] - [ -0.0007008100000000, 0.0001867400000000, -0.0000076200000000 ] - [ -0.0008046900000000, 0.0001868200000000, 0.0000400600000000 ] - [ -0.0007095500000000, 0.0001084800000000, -0.0000039400000000 ] - [ -0.0005609600000000, 0.0001084000000000, 0.0000361000000000 ] - [ -0.0007008100000000, 0.0001867400000000, 0.0000076200000000 ] - [ -0.0008046900000000, 0.0001868200000000, -0.0000400600000000 ] - [ -0.0000074200000000, -0.0000770500000000, 0.0000740600000000 ] - [ 0.0000031700000000, -0.0000288700000000, 0.0000211100000000 ] - [ 0.0000332800000000, 0.0000340800000000, -0.0000321100000000 ] - [ -0.0000087700000000, 0.0000192800000000, -0.0000190800000000 ] - [ 0.0001760400000000, -0.0000470700000000, 0.0000586000000000 ] - [ 0.0000005900000000, -0.0000112700000000, 0.0000273900000000 ] - [ 0.0000115500000000, 0.0000212800000000, -0.0000497200000000 ] - [ -0.0000054700000000, 0.0000141400000000, -0.0000303600000000 ] - [ 0.0001760400000000, -0.0000470700000000, -0.0000586000000000 ] - [ 0.0000005900000000, -0.0000112700000000, -0.0000273900000000 ] - [ 0.0000115500000000, 0.0000212800000000, 0.0000497200000000 ] - [ -0.0000054700000000, 0.0000141400000000, 0.0000303600000000 ] - [ -0.0000074200000000, -0.0000770500000000, -0.0000740600000000 ] - [ 0.0000031700000000, -0.0000288700000000, -0.0000211100000000 ] - [ 0.0000332800000000, 0.0000340800000000, 0.0000321100000000 ] - [ -0.0000087700000000, 0.0000192800000000, 0.0000190800000000 ] - [ -0.0000103200000000, 0.0000065100000000, -0.0000083700000000 ] - [ 0.0000185500000000, -0.0000318100000000, 0.0000150500000000 ] - [ 0.0000041600000000, 0.0000019200000000, 0.0000046700000000 ] - [ 0.0001129400000000, 0.0000471400000000, -0.0001702300000000 ] - [ -0.0000026000000000, 0.0000001700000000, 0.0000005200000000 ] - [ -0.0000324700000000, 0.0003686900000000, -0.0001327800000000 ] - [ -0.0000014300000000, -0.0000013600000000, 0.0000003200000000 ] - [ 0.0005875700000000, 0.0010494600000000, 0.0006031000000000 ] - [ -0.0000026000000000, 0.0000001700000000, -0.0000005200000000 ] - [ -0.0000324700000000, 0.0003686900000000, 0.0001327800000000 ] - [ -0.0000014300000000, -0.0000013600000000, -0.0000003200000000 ] - [ 0.0005875700000000, 0.0010494600000000, -0.0006031000000000 ] - [ -0.0000103200000000, 0.0000065100000000, 0.0000083700000000 ] - [ 0.0000185500000000, -0.0000318100000000, -0.0000150500000000 ] - [ 0.0000041600000000, 0.0000019200000000, -0.0000046700000000 ] - [ 0.0001129400000000, 0.0000471400000000, 0.0001702300000000 ] - [ -0.0016156300000000, 0.0054281800000000, 0.0000000000000000 ] - [ -0.0000492200000000, 0.0042974800000000, 0.0000000000000000 ] - [ -0.0000433500000000, 0.0040307800000000, 0.0000000000000000 ] - [ 0.0000264800000000, 0.0040852200000000, 0.0000000000000000 ] - [ 0.0001142300000000, 0.0043829000000000, 0.0000000000000000 ] - [ -0.0000730600000000, 0.0042587800000000, 0.0000000000000000 ] - [ -0.0000416100000000, 0.0040836000000000, 0.0000000000000000 ] - [ 0.0000357200000000, 0.0041474400000000, 0.0000000000000000 ] - [ -0.0003418700000000, -0.0041816600000000, -0.0001665100000000 ] - [ 0.0000769400000000, -0.0041399100000000, -0.0000560600000000 ] - [ 0.0001051200000000, -0.0043372200000000, 0.0000623000000000 ] - [ -0.0000728700000000, -0.0042587200000000, 0.0000264500000000 ] - [ -0.0003418700000000, -0.0041816600000000, 0.0001665100000000 ] - [ 0.0000769400000000, -0.0041399100000000, 0.0000560600000000 ] - [ 0.0001051200000000, -0.0043372200000000, -0.0000623000000000 ] - [ -0.0000728700000000, -0.0042587200000000, -0.0000264500000000 ] - [ -0.0000129400000000, 0.0042267000000000, 0.0000000000000000 ] - [ -0.0013207500000000, 0.0075027700000000, 0.0000000000000000 ] - [ -0.0000027900000000, 0.0041965200000000, 0.0000000000000000 ] - [ -0.0002835800000000, 0.0036328200000000, 0.0000000000000000 ] - [ -0.0000384000000000, 0.0042044300000000, 0.0000000000000000 ] - [ 0.0000638000000000, 0.0043375600000000, 0.0000000000000000 ] - [ 0.0000011200000000, 0.0041954200000000, 0.0000000000000000 ] - [ -0.0000412800000000, 0.0041154700000000, 0.0000000000000000 ] - [ 0.0000083600000000, -0.0041830400000000, 0.0000171500000000 ] - [ 0.0002382500000000, -0.0034359800000000, -0.0007145300000000 ] - [ -0.0000075500000000, -0.0042298500000000, 0.0000026800000000 ] - [ 0.0000120600000000, -0.0046430300000000, -0.0001466200000000 ] - [ 0.0000083600000000, -0.0041830400000000, -0.0000171500000000 ] - [ 0.0002382500000000, -0.0034359800000000, 0.0007145300000000 ] - [ -0.0000075500000000, -0.0042298500000000, -0.0000026800000000 ] - [ 0.0000120600000000, -0.0046430300000000, 0.0001466200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0039640900000000, 0.0117323500000000, 0.0000000000000000 ] - [ -0.0006917400000000, -0.0001232000000000, 0.0000000000000000 ] - [ -0.0006857900000000, -0.0004057900000000, 0.0000000000000000 ] - [ -0.0007133300000000, -0.0001409100000000, 0.0000000000000000 ] - [ -0.0006219500000000, -0.0000521900000000, 0.0000000000000000 ] - [ -0.0007029600000000, -0.0001137400000000, 0.0000000000000000 ] - [ -0.0007565500000000, -0.0001782100000000, 0.0000000000000000 ] - [ -0.0007103100000000, -0.0001508800000000, 0.0000000000000000 ] - [ 0.0006548200000000, 0.0001686000000000, 0.0000217600000000 ] - [ 0.0008022000000000, 0.0002739500000000, -0.0002015100000000 ] - [ 0.0007075100000000, 0.0001228700000000, -0.0000064700000000 ] - [ 0.0006143400000000, -0.0000361700000000, 0.0001681500000000 ] - [ 0.0006548200000000, 0.0001686000000000, -0.0000217600000000 ] - [ 0.0008022000000000, 0.0002739500000000, 0.0002015100000000 ] - [ 0.0007075100000000, 0.0001228700000000, 0.0000064700000000 ] - [ 0.0006143400000000, -0.0000361700000000, -0.0001681500000000 ] - [ 0.0006109300000000, -0.0001358300000000, 0.0000000000000000 ] - [ 0.0007684200000000, 0.0009027800000000, 0.0000000000000000 ] - [ 0.0007103600000000, -0.0001464500000000, 0.0000000000000000 ] - [ 0.0006960000000000, -0.0004058800000000, 0.0000000000000000 ] - [ 0.0006799200000000, -0.0001022000000000, 0.0000000000000000 ] - [ 0.0006431600000000, -0.0001004700000000, 0.0000000000000000 ] - [ 0.0007100300000000, -0.0001566100000000, 0.0000000000000000 ] - [ 0.0007577600000000, -0.0001773900000000, 0.0000000000000000 ] - [ -0.0006091900000000, -0.0005887600000000, -0.0018160500000000 ] - [ -0.0007049100000000, 0.0001471800000000, 0.0000068100000000 ] - [ -0.0006316800000000, -0.0000206700000000, 0.0001312200000000 ] - [ -0.0007058900000000, 0.0001236500000000, -0.0000043300000000 ] - [ -0.0006091900000000, -0.0005887600000000, 0.0018160500000000 ] - [ -0.0007049100000000, 0.0001471800000000, -0.0000068100000000 ] - [ -0.0006316800000000, -0.0000206700000000, -0.0001312200000000 ] - [ -0.0007058900000000, 0.0001236500000000, 0.0000043300000000 ] - [ -0.0007411100000000, -0.0001287200000000, 0.0000000000000000 ] - [ -0.0005614500000000, -0.0001476800000000, 0.0000000000000000 ] - [ -0.0006658400000000, -0.0001477800000000, 0.0000000000000000 ] - [ -0.0009456500000000, -0.0001291200000000, 0.0000000000000000 ] - [ -0.0007019400000000, -0.0001445000000000, 0.0000000000000000 ] - [ -0.0006706800000000, -0.0001259400000000, 0.0000000000000000 ] - [ -0.0007087600000000, -0.0001258500000000, 0.0000000000000000 ] - [ -0.0007441200000000, -0.0001445300000000, 0.0000000000000000 ] - [ 0.0015285200000000, 0.0000028200000000, 0.0014199000000000 ] - [ 0.0006999400000000, 0.0001456700000000, -0.0000041900000000 ] - [ 0.0006205200000000, 0.0000567300000000, -0.0000445700000000 ] - [ 0.0006960700000000, 0.0001212000000000, 0.0000034100000000 ] - [ 0.0015285200000000, 0.0000028200000000, -0.0014199000000000 ] - [ 0.0006999400000000, 0.0001456700000000, 0.0000041900000000 ] - [ 0.0006205200000000, 0.0000567300000000, 0.0000445700000000 ] - [ 0.0006960700000000, 0.0001212000000000, -0.0000034100000000 ] - [ -0.0000583300000000, -0.0015791400000000, 0.0000000000000000 ] - [ 0.0007162200000000, -0.0001365200000000, 0.0000000000000000 ] - [ 0.0015680100000000, -0.0015611300000000, 0.0000000000000000 ] - [ 0.0006903600000000, -0.0001364300000000, 0.0000000000000000 ] - [ 0.0006948200000000, -0.0001619400000000, 0.0000000000000000 ] - [ 0.0006911300000000, -0.0001364300000000, 0.0000000000000000 ] - [ 0.0007545900000000, -0.0001616800000000, 0.0000000000000000 ] - [ 0.0007036300000000, -0.0001363200000000, 0.0000000000000000 ] - [ -0.0006972300000000, 0.0001613300000000, -0.0000029400000000 ] - [ -0.0008457000000000, 0.0001609000000000, 0.0000356800000000 ] - [ -0.0007059500000000, 0.0000831100000000, 0.0000076000000000 ] - [ -0.0006018700000000, 0.0000831800000000, -0.0000397500000000 ] - [ -0.0006972300000000, 0.0001613300000000, 0.0000029400000000 ] - [ -0.0008457000000000, 0.0001609000000000, -0.0000356800000000 ] - [ -0.0007059500000000, 0.0000831100000000, -0.0000076000000000 ] - [ -0.0006018700000000, 0.0000831800000000, 0.0000397500000000 ] - [ 0.0000079900000000, 0.0000771300000000, -0.0000744400000000 ] - [ -0.0000030100000000, 0.0000287900000000, -0.0000215500000000 ] - [ -0.0000329200000000, -0.0000337800000000, 0.0000319200000000 ] - [ 0.0000086700000000, -0.0000194000000000, 0.0000192000000000 ] - [ -0.0001758500000000, 0.0000496400000000, -0.0000610300000000 ] - [ -0.0000009600000000, 0.0000109400000000, -0.0000269800000000 ] - [ -0.0000111900000000, -0.0000218300000000, 0.0000500000000000 ] - [ 0.0000060000000000, -0.0000141200000000, 0.0000305900000000 ] - [ -0.0001758500000000, 0.0000496400000000, 0.0000610300000000 ] - [ -0.0000009600000000, 0.0000109400000000, 0.0000269800000000 ] - [ -0.0000111900000000, -0.0000218300000000, -0.0000500000000000 ] - [ 0.0000060000000000, -0.0000141200000000, -0.0000305900000000 ] - [ 0.0000079900000000, 0.0000771300000000, 0.0000744400000000 ] - [ -0.0000030100000000, 0.0000287900000000, 0.0000215500000000 ] - [ -0.0000329200000000, -0.0000337800000000, -0.0000319200000000 ] - [ 0.0000086700000000, -0.0000194000000000, -0.0000192000000000 ] - [ 0.0000099800000000, -0.0000069100000000, 0.0000081800000000 ] - [ -0.0000190000000000, 0.0000316500000000, -0.0000148000000000 ] - [ -0.0000043600000000, -0.0000014400000000, -0.0000051300000000 ] - [ -0.0001137500000000, -0.0000481500000000, 0.0001697500000000 ] - [ 0.0000029500000000, -0.0000002800000000, -0.0000017900000000 ] - [ 0.0000390200000000, -0.0003719700000000, 0.0001279300000000 ] - [ 0.0000016300000000, 0.0000018000000000, -0.0000005900000000 ] - [ -0.0005662600000000, -0.0010246300000000, -0.0005824800000000 ] - [ 0.0000029500000000, -0.0000002800000000, 0.0000017900000000 ] - [ 0.0000390200000000, -0.0003719700000000, -0.0001279300000000 ] - [ 0.0000016300000000, 0.0000018000000000, 0.0000005900000000 ] - [ -0.0005662600000000, -0.0010246300000000, 0.0005824800000000 ] - [ 0.0000099800000000, -0.0000069100000000, -0.0000081800000000 ] - [ -0.0000190000000000, 0.0000316500000000, 0.0000148000000000 ] - [ -0.0000043600000000, -0.0000014400000000, 0.0000051300000000 ] - [ -0.0001137500000000, -0.0000481500000000, -0.0001697500000000 ] - [ 0.0016060900000000, 0.0029657200000000, 0.0000000000000000 ] - [ 0.0000496500000000, 0.0041062000000000, 0.0000000000000000 ] - [ 0.0000439000000000, 0.0043729300000000, 0.0000000000000000 ] - [ -0.0000265100000000, 0.0043177900000000, 0.0000000000000000 ] - [ -0.0001142500000000, 0.0040195500000000, 0.0000000000000000 ] - [ 0.0000736000000000, 0.0041441200000000, 0.0000000000000000 ] - [ 0.0000412800000000, 0.0043194400000000, 0.0000000000000000 ] - [ -0.0000357800000000, 0.0042558400000000, 0.0000000000000000 ] - [ 0.0003445000000000, -0.0042222400000000, 0.0001680200000000 ] - [ -0.0000771600000000, -0.0042631400000000, 0.0000560200000000 ] - [ -0.0001042300000000, -0.0040659900000000, -0.0000614400000000 ] - [ 0.0000725100000000, -0.0041438600000000, -0.0000262900000000 ] - [ 0.0003445000000000, -0.0042222400000000, -0.0001680200000000 ] - [ -0.0000771600000000, -0.0042631400000000, -0.0000560200000000 ] - [ -0.0001042300000000, -0.0040659900000000, 0.0000614400000000 ] - [ 0.0000725100000000, -0.0041438600000000, 0.0000262900000000 ] - [ 0.0000128800000000, 0.0041750800000000, 0.0000000000000000 ] - [ 0.0013944300000000, 0.0007671100000000, 0.0000000000000000 ] - [ 0.0000027500000000, 0.0042063600000000, 0.0000000000000000 ] - [ 0.0002799700000000, 0.0047689400000000, 0.0000000000000000 ] - [ 0.0000387100000000, 0.0041981000000000, 0.0000000000000000 ] - [ -0.0000645000000000, 0.0040650700000000, 0.0000000000000000 ] - [ -0.0000009000000000, 0.0042072700000000, 0.0000000000000000 ] - [ 0.0000411900000000, 0.0042885500000000, 0.0000000000000000 ] - [ -0.0000086900000000, -0.0042201800000000, -0.0000176300000000 ] - [ -0.0002380800000000, -0.0049724100000000, 0.0007164200000000 ] - [ 0.0000076900000000, -0.0041737500000000, -0.0000027300000000 ] - [ -0.0000136000000000, -0.0037613500000000, 0.0001454800000000 ] - [ -0.0000086900000000, -0.0042201800000000, 0.0000176300000000 ] - [ -0.0002380800000000, -0.0049724100000000, -0.0007164200000000 ] - [ 0.0000076900000000, -0.0041737500000000, 0.0000027300000000 ] - [ -0.0000136000000000, -0.0037613500000000, -0.0001454800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007641800000000, -0.0001752300000000, -0.0142997600000000 ] - [ -0.0007045000000000, -0.0001356800000000, 0.0000063900000000 ] - [ -0.0007045700000000, -0.0001354700000000, 0.0000549400000000 ] - [ -0.0007046100000000, -0.0001357200000000, -0.0000101800000000 ] - [ -0.0007034900000000, -0.0001352200000000, 0.0003138400000000 ] - [ -0.0007046700000000, -0.0001356600000000, -0.0000071800000000 ] - [ -0.0007044400000000, -0.0001358700000000, -0.0000439400000000 ] - [ -0.0007045900000000, -0.0001357200000000, 0.0000105900000000 ] - [ 0.0007761400000000, 0.0001142000000000, 0.0000098100000000 ] - [ 0.0005475500000000, 0.0003368600000000, 0.0000471200000000 ] - [ 0.0007033300000000, 0.0001421900000000, -0.0000001500000000 ] - [ 0.0006906900000000, -0.0000329000000000, 0.0000154500000000 ] - [ 0.0006327300000000, 0.0001575100000000, 0.0000095900000000 ] - [ 0.0008631500000000, -0.0000658500000000, 0.0000474700000000 ] - [ 0.0007056300000000, 0.0001291000000000, -0.0000001800000000 ] - [ 0.0007185000000000, 0.0003043600000000, 0.0000159900000000 ] - [ 0.0007045800000000, -0.0001355400000000, -0.0000083400000000 ] - [ 0.0006979700000000, -0.0001361100000000, -0.0010512900000000 ] - [ 0.0007044500000000, -0.0001357300000000, -0.0000127600000000 ] - [ 0.0007046600000000, -0.0001354500000000, 0.0000473100000000 ] - [ 0.0007042800000000, -0.0001356800000000, 0.0000038700000000 ] - [ 0.0007051500000000, -0.0001351800000000, 0.0002679200000000 ] - [ 0.0007044700000000, -0.0001357100000000, 0.0000122100000000 ] - [ 0.0007041600000000, -0.0001359100000000, -0.0000341300000000 ] - [ -0.0008399100000000, 0.0019348400000000, 0.0017333100000000 ] - [ -0.0007028800000000, 0.0001290100000000, 0.0000004700000000 ] - [ -0.0007001200000000, 0.0000039100000000, 0.0000081900000000 ] - [ -0.0007057700000000, 0.0001400800000000, 0.0000001500000000 ] - [ -0.0005681200000000, -0.0016829400000000, 0.0017459200000000 ] - [ -0.0007063700000000, 0.0001425000000000, 0.0000005000000000 ] - [ -0.0007087700000000, 0.0002676100000000, 0.0000088700000000 ] - [ -0.0007034400000000, 0.0001312400000000, 0.0000001200000000 ] - [ -0.0007046900000000, -0.0001356300000000, -0.0001135200000000 ] - [ -0.0007045400000000, -0.0001356800000000, 0.0000165800000000 ] - [ -0.0007045500000000, -0.0001360800000000, 0.0000165900000000 ] - [ -0.0007041900000000, -0.0001355800000000, -0.0001135000000000 ] - [ -0.0007047000000000, -0.0001358100000000, 0.0001019700000000 ] - [ -0.0007044200000000, -0.0001356200000000, -0.0000012400000000 ] - [ -0.0007046900000000, -0.0001356300000000, -0.0000012200000000 ] - [ -0.0007049300000000, -0.0001361600000000, 0.0001019700000000 ] - [ 0.0021825100000000, -0.0012770300000000, 0.0020289700000000 ] - [ 0.0006796700000000, 0.0001398100000000, 0.0000007300000000 ] - [ 0.0006646500000000, 0.0001800800000000, -0.0000022600000000 ] - [ 0.0007077000000000, 0.0001323400000000, -0.0000001300000000 ] - [ -0.0007890400000000, 0.0015648200000000, 0.0020439700000000 ] - [ 0.0007293400000000, 0.0001315100000000, 0.0000009000000000 ] - [ 0.0007446200000000, 0.0000912700000000, -0.0000022900000000 ] - [ 0.0007013100000000, 0.0001391100000000, -0.0000001700000000 ] - [ 0.0007054800000000, -0.0001331400000000, -0.0003042000000000 ] - [ 0.0007044800000000, -0.0001357000000000, -0.0000071600000000 ] - [ 0.0007048900000000, -0.0001374400000000, -0.0003041800000000 ] - [ 0.0007045500000000, -0.0001357100000000, -0.0000071200000000 ] - [ 0.0007043800000000, -0.0001359500000000, 0.0000952000000000 ] - [ 0.0007045000000000, -0.0001356200000000, 0.0000071700000000 ] - [ 0.0007048200000000, -0.0001352900000000, 0.0000952000000000 ] - [ 0.0007044900000000, -0.0001358200000000, 0.0000071600000000 ] - [ -0.0006395400000000, 0.0000997300000000, 0.0000119000000000 ] - [ -0.0008122100000000, 0.0001390600000000, 0.0000108400000000 ] - [ -0.0006942000000000, 0.0001755400000000, -0.0000065100000000 ] - [ -0.0006791200000000, 0.0001281600000000, -0.0000063900000000 ] - [ -0.0007700700000000, 0.0001715000000000, 0.0000108700000000 ] - [ -0.0005978300000000, 0.0001320600000000, 0.0000119600000000 ] - [ -0.0007151100000000, 0.0000957500000000, -0.0000064400000000 ] - [ -0.0007299900000000, 0.0001433200000000, -0.0000065600000000 ] - [ -0.0000504700000000, -0.0001035900000000, 0.0000211400000000 ] - [ 0.0000041300000000, -0.0000203900000000, -0.0000056700000000 ] - [ -0.0000243600000000, -0.0000134000000000, 0.0000144800000000 ] - [ 0.0000105500000000, -0.0000099400000000, 0.0000130300000000 ] - [ -0.0000981900000000, 0.0000360400000000, 0.0001479700000000 ] - [ -0.0000023900000000, 0.0000202300000000, 0.0000069400000000 ] - [ 0.0000184800000000, 0.0000137900000000, -0.0000140000000000 ] - [ -0.0000093400000000, 0.0000100600000000, -0.0000132800000000 ] - [ 0.0000951900000000, -0.0000341200000000, 0.0001493500000000 ] - [ 0.0000022500000000, -0.0000200900000000, 0.0000061200000000 ] - [ -0.0000183000000000, -0.0000140500000000, -0.0000139700000000 ] - [ 0.0000094800000000, -0.0000099700000000, -0.0000130300000000 ] - [ 0.0000519400000000, 0.0001034600000000, 0.0000201300000000 ] - [ -0.0000038400000000, 0.0000206300000000, -0.0000055500000000 ] - [ 0.0000244700000000, 0.0000134200000000, 0.0000146200000000 ] - [ -0.0000106200000000, 0.0000100400000000, 0.0000131000000000 ] - [ -0.0000051800000000, -0.0000079200000000, 0.0000012600000000 ] - [ -0.0000020800000000, -0.0000161000000000, -0.0000197900000000 ] - [ 0.0000005700000000, 0.0000002900000000, -0.0000013000000000 ] - [ 0.0000325200000000, -0.0002182400000000, 0.0004067200000000 ] - [ 0.0000020200000000, 0.0000067600000000, -0.0000008800000000 ] - [ 0.0000974200000000, 0.0000071400000000, 0.0000513000000000 ] - [ -0.0000030600000000, 0.0000008900000000, 0.0000011100000000 ] - [ 0.0002718200000000, 0.0011990200000000, -0.0001161200000000 ] - [ -0.0000019300000000, -0.0000069100000000, -0.0000009600000000 ] - [ -0.0000973600000000, -0.0000067900000000, 0.0000511800000000 ] - [ 0.0000030600000000, -0.0000007500000000, 0.0000012700000000 ] - [ -0.0002703000000000, -0.0011931800000000, -0.0001129400000000 ] - [ 0.0000051300000000, 0.0000077900000000, 0.0000012800000000 ] - [ 0.0000015000000000, 0.0000157000000000, -0.0000202200000000 ] - [ -0.0000007700000000, -0.0000002900000000, -0.0000012300000000 ] - [ -0.0000262700000000, 0.0002141800000000, 0.0004102900000000 ] - [ 0.0000086800000000, 0.0041994900000000, 0.0005482100000000 ] - [ -0.0000000500000000, 0.0042023700000000, 0.0001200400000000 ] - [ -0.0000001200000000, 0.0042021800000000, 0.0000442600000000 ] - [ 0.0000000200000000, 0.0042021500000000, 0.0000172400000000 ] - [ 0.0000006700000000, 0.0042026800000000, -0.0002628900000000 ] - [ 0.0000006300000000, 0.0042022000000000, -0.0001224100000000 ] - [ -0.0000001500000000, 0.0042023100000000, -0.0000451400000000 ] - [ -0.0000000200000000, 0.0042022400000000, -0.0000175600000000 ] - [ -0.0002823200000000, -0.0043351800000000, -0.0001343100000000 ] - [ 0.0000270700000000, -0.0042120000000000, -0.0000004700000000 ] - [ -0.0000450300000000, -0.0040968500000000, -0.0000012700000000 ] - [ 0.0000323900000000, -0.0041401200000000, -0.0000016700000000 ] - [ 0.0002843000000000, -0.0040690300000000, -0.0001332400000000 ] - [ -0.0000271100000000, -0.0041926900000000, -0.0000003800000000 ] - [ 0.0000455400000000, -0.0043086000000000, -0.0000009600000000 ] - [ -0.0000325300000000, -0.0042644100000000, -0.0000017800000000 ] - [ 0.0000000600000000, 0.0042021200000000, 0.0000317800000000 ] - [ -0.0000028900000000, 0.0042097100000000, 0.0005387100000000 ] - [ -0.0000000700000000, 0.0042023500000000, 0.0000107800000000 ] - [ 0.0000007900000000, 0.0042016600000000, 0.0005091500000000 ] - [ 0.0000001200000000, 0.0042022300000000, -0.0000291700000000 ] - [ -0.0000007500000000, 0.0042027400000000, -0.0002136900000000 ] - [ 0.0000000900000000, 0.0042023300000000, -0.0000096400000000 ] - [ -0.0000017600000000, 0.0042037200000000, -0.0005568700000000 ] - [ 0.0000093200000000, -0.0041907000000000, 0.0000031600000000 ] - [ -0.0011730000000000, -0.0043982200000000, 0.0030225700000000 ] - [ -0.0000145400000000, -0.0042020400000000, -0.0000003900000000 ] - [ 0.0000363200000000, -0.0041347200000000, -0.0000073000000000 ] - [ -0.0000094100000000, -0.0042138500000000, 0.0000034900000000 ] - [ 0.0012388100000000, -0.0039734800000000, 0.0031333800000000 ] - [ 0.0000146700000000, -0.0042025000000000, -0.0000003600000000 ] - [ -0.0000363600000000, -0.0042697900000000, -0.0000068400000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006662300000000, -0.0001419900000000, -0.0000520100000000 ] - [ -0.0007516500000000, -0.0001312100000000, 0.0000038600000000 ] - [ -0.0006586400000000, -0.0001012100000000, -0.0000246100000000 ] - [ -0.0007528300000000, -0.0001431900000000, 0.0000106700000000 ] - [ -0.0004454200000000, 0.0000445500000000, -0.0001010200000000 ] - [ -0.0007843000000000, -0.0001336500000000, -0.0000023400000000 ] - [ -0.0006595700000000, -0.0001231900000000, 0.0000183600000000 ] - [ -0.0007536300000000, -0.0001398400000000, -0.0000095500000000 ] - [ 0.0009370800000000, 0.0003073500000000, -0.0000926700000000 ] - [ 0.0006193000000000, 0.0001351600000000, -0.0000023900000000 ] - [ 0.0007444900000000, 0.0001456200000000, 0.0000185100000000 ] - [ 0.0006503500000000, 0.0001288500000000, -0.0000093700000000 ] - [ 0.0007377500000000, 0.0001266800000000, -0.0000508400000000 ] - [ 0.0006524600000000, 0.0001375000000000, 0.0000039600000000 ] - [ 0.0007454700000000, 0.0001677200000000, -0.0000247900000000 ] - [ 0.0006511300000000, 0.0001257900000000, 0.0000105300000000 ] - [ 0.0007377500000000, -0.0001266800000000, 0.0000508400000000 ] - [ 0.0006524600000000, -0.0001375000000000, -0.0000039600000000 ] - [ 0.0007454700000000, -0.0001677200000000, 0.0000247900000000 ] - [ 0.0006511300000000, -0.0001257900000000, -0.0000105300000000 ] - [ 0.0009370800000000, -0.0003073500000000, 0.0000926700000000 ] - [ 0.0006193000000000, -0.0001351600000000, 0.0000023900000000 ] - [ 0.0007444900000000, -0.0001456200000000, -0.0000185100000000 ] - [ 0.0006503500000000, -0.0001288500000000, 0.0000093700000000 ] - [ -0.0004454200000000, -0.0000445500000000, 0.0001010200000000 ] - [ -0.0007843000000000, 0.0001336500000000, 0.0000023400000000 ] - [ -0.0006595700000000, 0.0001231900000000, -0.0000183600000000 ] - [ -0.0007536300000000, 0.0001398400000000, 0.0000095500000000 ] - [ -0.0006662300000000, 0.0001419900000000, 0.0000520100000000 ] - [ -0.0007516500000000, 0.0001312100000000, -0.0000038600000000 ] - [ -0.0006586400000000, 0.0001012100000000, 0.0000246100000000 ] - [ -0.0007528300000000, 0.0001431900000000, -0.0000106700000000 ] - [ -0.0004993200000000, -0.0000218500000000, 0.0000301400000000 ] - [ -0.0007607000000000, -0.0001303500000000, 0.0000009300000000 ] - [ -0.0006496500000000, -0.0001154200000000, -0.0000017400000000 ] - [ -0.0007560000000000, -0.0001447100000000, -0.0000051100000000 ] - [ -0.0001352100000000, 0.0004380200000000, 0.0002680100000000 ] - [ -0.0007546700000000, -0.0001357600000000, -0.0000031400000000 ] - [ -0.0005098300000000, -0.0001692800000000, 0.0000968400000000 ] - [ -0.0007627400000000, -0.0001369700000000, 0.0000019000000000 ] - [ 0.0012723700000000, 0.0007153300000000, 0.0002743400000000 ] - [ 0.0006493200000000, 0.0001332500000000, -0.0000031700000000 ] - [ 0.0008937800000000, 0.0000982700000000, 0.0000979600000000 ] - [ 0.0006411300000000, 0.0001318400000000, 0.0000019300000000 ] - [ 0.0009037000000000, 0.0002479000000000, 0.0000288100000000 ] - [ 0.0006426500000000, 0.0001387700000000, 0.0000006800000000 ] - [ 0.0007543600000000, 0.0001530400000000, -0.0000016700000000 ] - [ 0.0006479600000000, 0.0001241500000000, -0.0000051600000000 ] - [ 0.0009037000000000, -0.0002479000000000, -0.0000288100000000 ] - [ 0.0006426500000000, -0.0001387700000000, -0.0000006800000000 ] - [ 0.0007543600000000, -0.0001530400000000, 0.0000016700000000 ] - [ 0.0006479600000000, -0.0001241500000000, 0.0000051600000000 ] - [ 0.0012723700000000, -0.0007153300000000, -0.0002743400000000 ] - [ 0.0006493200000000, -0.0001332500000000, 0.0000031700000000 ] - [ 0.0008937800000000, -0.0000982700000000, -0.0000979600000000 ] - [ 0.0006411300000000, -0.0001318400000000, -0.0000019300000000 ] - [ -0.0001352100000000, -0.0004380200000000, -0.0002680100000000 ] - [ -0.0007546700000000, 0.0001357600000000, 0.0000031400000000 ] - [ -0.0005098300000000, 0.0001692800000000, -0.0000968400000000 ] - [ -0.0007627400000000, 0.0001369700000000, -0.0000019000000000 ] - [ -0.0004993200000000, 0.0000218500000000, -0.0000301400000000 ] - [ -0.0007607000000000, 0.0001303500000000, -0.0000009300000000 ] - [ -0.0006496500000000, 0.0001154200000000, 0.0000017400000000 ] - [ -0.0007560000000000, 0.0001447100000000, 0.0000051100000000 ] - [ -0.0117942600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000515700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000828600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000352400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000276400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000450700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002702300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000281000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004191900000000, -0.0000046800000000, -0.0000052200000000 ] - [ 0.0000390400000000, -0.0000002900000000, -0.0000000700000000 ] - [ -0.0000856000000000, -0.0000000600000000, 0.0000001200000000 ] - [ 0.0000308700000000, 0.0000000300000000, -0.0000000100000000 ] - [ 0.0004191900000000, 0.0000046800000000, 0.0000052200000000 ] - [ 0.0000390400000000, 0.0000002900000000, 0.0000000700000000 ] - [ -0.0000856000000000, 0.0000000600000000, -0.0000001200000000 ] - [ 0.0000308700000000, -0.0000000300000000, 0.0000000100000000 ] - [ 0.0000663400000000, 0.0000021500000000, 0.0000372800000000 ] - [ 0.0000667100000000, -0.0000028400000000, -0.0000371800000000 ] - [ 0.0000663400000000, -0.0000021500000000, -0.0000372800000000 ] - [ 0.0000667100000000, 0.0000028400000000, 0.0000371800000000 ] - [ 0.0000125500000000, -0.0000247100000000, 0.0000137700000000 ] - [ 0.0000125900000000, 0.0000244600000000, -0.0000141700000000 ] - [ 0.0000125500000000, 0.0000247100000000, -0.0000137700000000 ] - [ 0.0000125900000000, -0.0000244600000000, 0.0000141700000000 ] - [ 0.0000581200000000, 0.0000113700000000, -0.0000213100000000 ] - [ 0.0000576600000000, -0.0000114800000000, 0.0000218800000000 ] - [ 0.0000577400000000, 0.0000514000000000, 0.0000293500000000 ] - [ 0.0000580500000000, -0.0000512300000000, -0.0000290600000000 ] - [ 0.0000577400000000, -0.0000514000000000, -0.0000293500000000 ] - [ 0.0000580500000000, 0.0000512300000000, 0.0000290600000000 ] - [ 0.0000581200000000, -0.0000113700000000, 0.0000213100000000 ] - [ 0.0000576600000000, 0.0000114800000000, -0.0000218800000000 ] - [ -0.0002447500000000, 0.0042011100000000, -0.0000014400000000 ] - [ 0.0000987600000000, 0.0042020100000000, 0.0000000700000000 ] - [ -0.0000852800000000, 0.0042023300000000, -0.0000006500000000 ] - [ 0.0000701600000000, 0.0042020100000000, -0.0000001000000000 ] - [ 0.0027752600000000, 0.0041352300000000, 0.0000397300000000 ] - [ 0.0000891900000000, 0.0042018500000000, -0.0000001300000000 ] - [ -0.0001231800000000, 0.0042021300000000, 0.0000002400000000 ] - [ 0.0000781600000000, 0.0042018700000000, -0.0000000500000000 ] - [ 0.0027752600000000, -0.0041352300000000, -0.0000397300000000 ] - [ 0.0000891900000000, -0.0042018500000000, 0.0000001300000000 ] - [ -0.0001231800000000, -0.0042021300000000, -0.0000002400000000 ] - [ 0.0000781600000000, -0.0042018700000000, 0.0000000500000000 ] - [ -0.0002447500000000, -0.0042011100000000, 0.0000014400000000 ] - [ 0.0000987600000000, -0.0042020100000000, -0.0000000700000000 ] - [ -0.0000852800000000, -0.0042023300000000, 0.0000006500000000 ] - [ 0.0000701600000000, -0.0042020100000000, 0.0000001000000000 ] - [ 0.0001201000000000, 0.0042007600000000, -0.0000798600000000 ] - [ 0.0001198400000000, 0.0042025300000000, 0.0000798300000000 ] - [ -0.0000236400000000, 0.0041420000000000, -0.0000219300000000 ] - [ -0.0000237100000000, 0.0042621300000000, 0.0000218400000000 ] - [ 0.0001879800000000, 0.0043801600000000, 0.0000920100000000 ] - [ 0.0001881000000000, 0.0040225200000000, -0.0000925800000000 ] - [ 0.0000724100000000, 0.0041410100000000, 0.0000060500000000 ] - [ 0.0000719500000000, 0.0042625800000000, -0.0000060300000000 ] - [ 0.0001879800000000, -0.0043801600000000, -0.0000920100000000 ] - [ 0.0001881000000000, -0.0040225200000000, 0.0000925800000000 ] - [ 0.0000724100000000, -0.0041410100000000, -0.0000060500000000 ] - [ 0.0000719500000000, -0.0042625800000000, 0.0000060300000000 ] - [ 0.0001201000000000, -0.0042007600000000, 0.0000798600000000 ] - [ 0.0001198400000000, -0.0042025300000000, -0.0000798300000000 ] - [ -0.0000236400000000, -0.0041420000000000, 0.0000219300000000 ] - [ -0.0000237100000000, -0.0042621300000000, -0.0000218400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008154700000000, -0.0002106000000000, -0.0001034600000000 ] - [ -0.0007002500000000, -0.0001627000000000, -0.0000203000000000 ] - [ -0.0007070200000000, -0.0000999100000000, -0.0000133900000000 ] - [ -0.0006981700000000, -0.0001145200000000, -0.0000098200000000 ] - [ 0.0000706000000000, -0.0001821000000000, 0.0000340500000000 ] - [ -0.0007385300000000, -0.0001452500000000, 0.0000201700000000 ] - [ -0.0007091100000000, -0.0001120600000000, 0.0000138100000000 ] - [ -0.0007005300000000, -0.0001196500000000, 0.0000100300000000 ] - [ 0.0014730200000000, 0.0000893000000000, 0.0000362000000000 ] - [ 0.0006707200000000, 0.0001261800000000, 0.0000201600000000 ] - [ 0.0007002900000000, 0.0001593100000000, 0.0000138100000000 ] - [ 0.0007086100000000, 0.0001517500000000, 0.0000100400000000 ] - [ 0.0005931100000000, 0.0000605000000000, -0.0001034500000000 ] - [ 0.0007088800000000, 0.0001086700000000, -0.0000202700000000 ] - [ 0.0007027700000000, 0.0001714900000000, -0.0000134500000000 ] - [ 0.0007109800000000, 0.0001568500000000, -0.0000098200000000 ] - [ 0.0008154700000000, -0.0002106000000000, -0.0001034600000000 ] - [ 0.0007002500000000, -0.0001627000000000, -0.0000203000000000 ] - [ 0.0007070200000000, -0.0000999100000000, -0.0000133900000000 ] - [ 0.0006981700000000, -0.0001145200000000, -0.0000098200000000 ] - [ -0.0000706000000000, -0.0001821000000000, 0.0000340500000000 ] - [ 0.0007385300000000, -0.0001452500000000, 0.0000201700000000 ] - [ 0.0007091100000000, -0.0001120600000000, 0.0000138100000000 ] - [ 0.0007005300000000, -0.0001196500000000, 0.0000100300000000 ] - [ -0.0014730200000000, 0.0000893000000000, 0.0000362000000000 ] - [ -0.0006707200000000, 0.0001261800000000, 0.0000201600000000 ] - [ -0.0007002900000000, 0.0001593100000000, 0.0000138100000000 ] - [ -0.0007086100000000, 0.0001517500000000, 0.0000100400000000 ] - [ -0.0005931100000000, 0.0000605000000000, -0.0001034500000000 ] - [ -0.0007088800000000, 0.0001086700000000, -0.0000202700000000 ] - [ -0.0007027700000000, 0.0001714900000000, -0.0000134500000000 ] - [ -0.0007109800000000, 0.0001568500000000, -0.0000098200000000 ] - [ -0.0006281600000000, -0.0000873900000000, -0.0002165200000000 ] - [ -0.0007244300000000, -0.0001321300000000, 0.0000005200000000 ] - [ -0.0006610100000000, -0.0001653000000000, -0.0000158400000000 ] - [ -0.0006960000000000, -0.0001273600000000, -0.0000077100000000 ] - [ 0.0001403600000000, 0.0008882600000000, 0.0011841300000000 ] - [ -0.0007150800000000, -0.0001353200000000, 0.0000006600000000 ] - [ -0.0007823000000000, 0.0002369800000000, 0.0000059000000000 ] - [ -0.0006872400000000, -0.0001338600000000, 0.0000067700000000 ] - [ 0.0015728200000000, 0.0011892000000000, 0.0012084600000000 ] - [ 0.0006940400000000, 0.0001360000000000, 0.0000006700000000 ] - [ 0.0006263000000000, 0.0005069300000000, 0.0000079300000000 ] - [ 0.0007218300000000, 0.0001375300000000, 0.0000068000000000 ] - [ 0.0007801900000000, 0.0001861500000000, -0.0002156300000000 ] - [ 0.0006846600000000, 0.0001392800000000, 0.0000005300000000 ] - [ 0.0007481900000000, 0.0001054500000000, -0.0000157300000000 ] - [ 0.0007130700000000, 0.0001440400000000, -0.0000077200000000 ] - [ 0.0006281600000000, -0.0000873900000000, -0.0002165200000000 ] - [ 0.0007244300000000, -0.0001321300000000, 0.0000005200000000 ] - [ 0.0006610100000000, -0.0001653000000000, -0.0000158400000000 ] - [ 0.0006960000000000, -0.0001273600000000, -0.0000077100000000 ] - [ -0.0001403600000000, 0.0008882600000000, 0.0011841300000000 ] - [ 0.0007150800000000, -0.0001353200000000, 0.0000006600000000 ] - [ 0.0007823000000000, 0.0002369800000000, 0.0000059000000000 ] - [ 0.0006872400000000, -0.0001338600000000, 0.0000067700000000 ] - [ -0.0015728200000000, 0.0011892000000000, 0.0012084600000000 ] - [ -0.0006940400000000, 0.0001360000000000, 0.0000006700000000 ] - [ -0.0006263000000000, 0.0005069300000000, 0.0000079300000000 ] - [ -0.0007218300000000, 0.0001375300000000, 0.0000068000000000 ] - [ -0.0007801900000000, 0.0001861500000000, -0.0002156300000000 ] - [ -0.0006846600000000, 0.0001392800000000, 0.0000005300000000 ] - [ -0.0007481900000000, 0.0001054500000000, -0.0000157300000000 ] - [ -0.0007130700000000, 0.0001440400000000, -0.0000077200000000 ] - [ 0.0000000000000000, -0.0637001600000000, 0.0385320300000000 ] - [ 0.0000000000000000, -0.0000106300000000, 0.0000040300000000 ] - [ 0.0000000000000000, -0.0000062400000000, -0.0000363800000000 ] - [ 0.0000000000000000, 0.0000007900000000, -0.0000014300000000 ] - [ 0.0000000000000000, 0.0003792400000000, -0.0002917600000000 ] - [ 0.0000000000000000, 0.0000045300000000, 0.0000084200000000 ] - [ 0.0000000000000000, 0.0000906800000000, -0.0000198900000000 ] - [ 0.0000000000000000, 0.0000101000000000, -0.0000087800000000 ] - [ 0.0000000000000000, -0.0009348500000000, -0.0025189200000000 ] - [ 0.0000000000000000, -0.0000028700000000, -0.0000063200000000 ] - [ 0.0000000000000000, 0.0000350500000000, 0.0000527000000000 ] - [ 0.0000000000000000, 0.0000048100000000, 0.0000051100000000 ] - [ 0.0000000000000000, -0.0009443000000000, -0.0024995500000000 ] - [ 0.0000000000000000, -0.0000028100000000, -0.0000062400000000 ] - [ 0.0000000000000000, 0.0000342300000000, 0.0000527200000000 ] - [ 0.0000000000000000, 0.0000050100000000, 0.0000049800000000 ] - [ 0.0000027400000000, -0.0000202700000000, 0.0000080700000000 ] - [ -0.0000027400000000, -0.0000202700000000, 0.0000080700000000 ] - [ -0.0000029900000000, -0.0000200600000000, 0.0000079300000000 ] - [ 0.0000029900000000, -0.0000200600000000, 0.0000079300000000 ] - [ -0.0000246400000000, 0.0000412500000000, -0.0000174600000000 ] - [ 0.0000246400000000, 0.0000412500000000, -0.0000174600000000 ] - [ 0.0000246800000000, 0.0000414800000000, -0.0000178200000000 ] - [ -0.0000246800000000, 0.0000414800000000, -0.0000178200000000 ] - [ -0.0000510400000000, 0.0000025900000000, 0.0000204300000000 ] - [ 0.0000510400000000, 0.0000025900000000, 0.0000204300000000 ] - [ -0.0000119300000000, 0.0000025800000000, -0.0000109200000000 ] - [ 0.0000119300000000, 0.0000025800000000, -0.0000109200000000 ] - [ 0.0000117500000000, 0.0000025400000000, -0.0000111400000000 ] - [ -0.0000117500000000, 0.0000025400000000, -0.0000111400000000 ] - [ 0.0000511300000000, 0.0000026600000000, 0.0000206200000000 ] - [ -0.0000511300000000, 0.0000026600000000, 0.0000206200000000 ] - [ 0.0000000000000000, 0.0045410900000000, 0.0007665200000000 ] - [ 0.0000000000000000, 0.0042177900000000, 0.0000207800000000 ] - [ 0.0000000000000000, 0.0038626100000000, 0.0001907700000000 ] - [ 0.0000000000000000, 0.0041852300000000, 0.0000076400000000 ] - [ 0.0000000000000000, 0.0344585800000000, -0.0197120100000000 ] - [ 0.0000000000000000, 0.0042188600000000, -0.0000185900000000 ] - [ 0.0000000000000000, 0.0040972200000000, -0.0001739500000000 ] - [ 0.0000000000000000, 0.0041960400000000, -0.0000084000000000 ] - [ 0.0000000000000000, 0.0250872300000000, -0.0188267100000000 ] - [ 0.0000000000000000, -0.0041856800000000, -0.0000183500000000 ] - [ 0.0000000000000000, -0.0043081500000000, -0.0001744500000000 ] - [ 0.0000000000000000, -0.0042084200000000, -0.0000083100000000 ] - [ 0.0000000000000000, -0.0038593100000000, 0.0007644000000000 ] - [ 0.0000000000000000, -0.0041867100000000, 0.0000208400000000 ] - [ 0.0000000000000000, -0.0045406600000000, 0.0001922400000000 ] - [ 0.0000000000000000, -0.0042194200000000, 0.0000077700000000 ] - [ -0.0001712900000000, 0.0042124800000000, 0.0001025300000000 ] - [ 0.0001712900000000, 0.0042124800000000, 0.0001025300000000 ] - [ -0.0000130300000000, 0.0041734700000000, 0.0000293400000000 ] - [ 0.0000130300000000, 0.0041734700000000, 0.0000293400000000 ] - [ 0.0000375400000000, 0.0042883000000000, -0.0000903700000000 ] - [ -0.0000375400000000, 0.0042883000000000, -0.0000903700000000 ] - [ 0.0000540300000000, 0.0041462300000000, -0.0000206700000000 ] - [ -0.0000540300000000, 0.0041462300000000, -0.0000206700000000 ] - [ -0.0000377200000000, -0.0041170400000000, -0.0000903900000000 ] - [ 0.0000377200000000, -0.0041170400000000, -0.0000903900000000 ] - [ -0.0000542600000000, -0.0042580200000000, -0.0000206200000000 ] - [ 0.0000542600000000, -0.0042580200000000, -0.0000206200000000 ] - [ 0.0001715500000000, -0.0041924500000000, 0.0001029500000000 ] - [ -0.0001715500000000, -0.0041924500000000, 0.0001029500000000 ] - [ 0.0000128200000000, -0.0042308500000000, 0.0000295300000000 ] - [ -0.0000128200000000, -0.0042308500000000, 0.0000295300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0006282500000000, -0.0000598100000000, 0.0000212300000000 ] - [ -0.0007028300000000, -0.0001130800000000, -0.0000046800000000 ] - [ -0.0007069700000000, -0.0001664200000000, 0.0000156900000000 ] - [ -0.0007088200000000, -0.0001532700000000, 0.0000141400000000 ] - [ -0.0014030500000000, -0.0000732700000000, 0.0001495500000000 ] - [ -0.0006783800000000, -0.0001068400000000, 0.0000071100000000 ] - [ -0.0006850300000000, -0.0001839600000000, -0.0000130300000000 ] - [ -0.0007086600000000, -0.0001642700000000, -0.0000120300000000 ] - [ -0.0000042200000000, 0.0001928300000000, 0.0001497100000000 ] - [ 0.0007260000000000, 0.0001615200000000, 0.0000077500000000 ] - [ 0.0007196700000000, 0.0000845100000000, -0.0000129800000000 ] - [ 0.0006957300000000, 0.0001041700000000, -0.0000120100000000 ] - [ 0.0007752100000000, 0.0002079300000000, 0.0000218600000000 ] - [ 0.0007017800000000, 0.0001553400000000, -0.0000046600000000 ] - [ 0.0006982000000000, 0.0001020700000000, 0.0000155700000000 ] - [ 0.0006955800000000, 0.0001153300000000, 0.0000141300000000 ] - [ 0.0006282500000000, -0.0000598100000000, 0.0000212300000000 ] - [ 0.0007028300000000, -0.0001130800000000, -0.0000046800000000 ] - [ 0.0007069700000000, -0.0001664200000000, 0.0000156900000000 ] - [ 0.0007088200000000, -0.0001532700000000, 0.0000141400000000 ] - [ 0.0014030500000000, -0.0000732700000000, 0.0001495500000000 ] - [ 0.0006783800000000, -0.0001068400000000, 0.0000071100000000 ] - [ 0.0006850300000000, -0.0001839600000000, -0.0000130300000000 ] - [ 0.0007086600000000, -0.0001642700000000, -0.0000120300000000 ] - [ 0.0000042200000000, 0.0001928300000000, 0.0001497100000000 ] - [ -0.0007260000000000, 0.0001615200000000, 0.0000077500000000 ] - [ -0.0007196700000000, 0.0000845100000000, -0.0000129800000000 ] - [ -0.0006957300000000, 0.0001041700000000, -0.0000120100000000 ] - [ -0.0007752100000000, 0.0002079300000000, 0.0000218600000000 ] - [ -0.0007017800000000, 0.0001553400000000, -0.0000046600000000 ] - [ -0.0006982000000000, 0.0001020700000000, 0.0000155700000000 ] - [ -0.0006955800000000, 0.0001153300000000, 0.0000141300000000 ] - [ -0.0007628800000000, -0.0003062400000000, 0.0004092400000000 ] - [ -0.0006884100000000, -0.0001294100000000, -0.0000003500000000 ] - [ -0.0007184200000000, -0.0001188000000000, -0.0000187300000000 ] - [ -0.0007140400000000, -0.0001423100000000, 0.0000024500000000 ] - [ -0.0005286400000000, 0.0004544600000000, -0.0001144200000000 ] - [ -0.0006879100000000, -0.0001338400000000, 0.0000021000000000 ] - [ -0.0006038200000000, -0.0002651500000000, 0.0000507200000000 ] - [ -0.0007230400000000, -0.0001333900000000, -0.0000001900000000 ] - [ 0.0008809600000000, 0.0007308900000000, -0.0001124100000000 ] - [ 0.0007166800000000, 0.0001346900000000, 0.0000019900000000 ] - [ 0.0007995900000000, 0.0000047700000000, 0.0000531700000000 ] - [ 0.0006814500000000, 0.0001348700000000, -0.0000001800000000 ] - [ 0.0006421200000000, -0.0000335200000000, 0.0004095100000000 ] - [ 0.0007161000000000, 0.0001389800000000, -0.0000003700000000 ] - [ 0.0006860400000000, 0.0001486100000000, -0.0000191300000000 ] - [ 0.0006903900000000, 0.0001259700000000, 0.0000024400000000 ] - [ 0.0007628800000000, -0.0003062400000000, 0.0004092400000000 ] - [ 0.0006884100000000, -0.0001294100000000, -0.0000003500000000 ] - [ 0.0007184200000000, -0.0001188000000000, -0.0000187300000000 ] - [ 0.0007140400000000, -0.0001423100000000, 0.0000024500000000 ] - [ 0.0005286400000000, 0.0004544600000000, -0.0001144200000000 ] - [ 0.0006879100000000, -0.0001338400000000, 0.0000021000000000 ] - [ 0.0006038200000000, -0.0002651500000000, 0.0000507200000000 ] - [ 0.0007230400000000, -0.0001333900000000, -0.0000001900000000 ] - [ -0.0008809600000000, 0.0007308900000000, -0.0001124100000000 ] - [ -0.0007166800000000, 0.0001346900000000, 0.0000019900000000 ] - [ -0.0007995900000000, 0.0000047700000000, 0.0000531700000000 ] - [ -0.0006814500000000, 0.0001348700000000, -0.0000001800000000 ] - [ -0.0006421200000000, -0.0000335200000000, 0.0004095100000000 ] - [ -0.0007161000000000, 0.0001389800000000, -0.0000003700000000 ] - [ -0.0006860400000000, 0.0001486100000000, -0.0000191300000000 ] - [ -0.0006903900000000, 0.0001259700000000, 0.0000024400000000 ] - [ 0.0000000000000000, 0.0385248700000000, -0.0410463600000000 ] - [ 0.0000000000000000, 0.0000027400000000, -0.0000095200000000 ] - [ 0.0000000000000000, -0.0000358700000000, 0.0000808600000000 ] - [ 0.0000000000000000, -0.0000017900000000, 0.0000097600000000 ] - [ 0.0000000000000000, -0.0002917100000000, -0.0005501500000000 ] - [ 0.0000000000000000, 0.0000084100000000, -0.0000060800000000 ] - [ 0.0000000000000000, -0.0000196400000000, 0.0000447600000000 ] - [ 0.0000000000000000, -0.0000081000000000, 0.0000086300000000 ] - [ 0.0000000000000000, 0.0025236200000000, 0.0032972700000000 ] - [ 0.0000000000000000, 0.0000055600000000, 0.0000092300000000 ] - [ 0.0000000000000000, -0.0000530200000000, -0.0000427900000000 ] - [ 0.0000000000000000, -0.0000049400000000, -0.0000071400000000 ] - [ 0.0000000000000000, 0.0024960400000000, 0.0030290300000000 ] - [ 0.0000000000000000, 0.0000062700000000, 0.0000090800000000 ] - [ 0.0000000000000000, -0.0000534400000000, -0.0000439100000000 ] - [ 0.0000000000000000, -0.0000051200000000, -0.0000074700000000 ] - [ 0.0000369400000000, 0.0000074100000000, 0.0000044100000000 ] - [ -0.0000369400000000, 0.0000074100000000, 0.0000044100000000 ] - [ -0.0000368600000000, 0.0000079500000000, 0.0000038500000000 ] - [ 0.0000368600000000, 0.0000079500000000, 0.0000038500000000 ] - [ 0.0000138300000000, -0.0000175600000000, 0.0000073200000000 ] - [ -0.0000138300000000, -0.0000175600000000, 0.0000073200000000 ] - [ -0.0000139300000000, -0.0000173500000000, 0.0000079100000000 ] - [ 0.0000139300000000, -0.0000173500000000, 0.0000079100000000 ] - [ 0.0000291700000000, 0.0000109400000000, -0.0000027700000000 ] - [ -0.0000291700000000, 0.0000109400000000, -0.0000027700000000 ] - [ -0.0000212600000000, -0.0000202500000000, -0.0000028600000000 ] - [ 0.0000212600000000, -0.0000202500000000, -0.0000028600000000 ] - [ 0.0000212200000000, -0.0000206700000000, -0.0000030300000000 ] - [ -0.0000212200000000, -0.0000206700000000, -0.0000030300000000 ] - [ -0.0000290700000000, 0.0000111500000000, -0.0000029300000000 ] - [ 0.0000290700000000, 0.0000111500000000, -0.0000029300000000 ] - [ 0.0000000000000000, 0.0041416500000000, 0.0004917900000000 ] - [ 0.0000000000000000, 0.0041841700000000, 0.0000020700000000 ] - [ 0.0000000000000000, 0.0043914400000000, -0.0001494100000000 ] - [ 0.0000000000000000, 0.0042213300000000, -0.0000060400000000 ] - [ 0.0000000000000000, -0.0182401800000000, 0.0159719300000000 ] - [ 0.0000000000000000, 0.0041767200000000, -0.0000035100000000 ] - [ 0.0000000000000000, 0.0044772700000000, 0.0001642200000000 ] - [ 0.0000000000000000, 0.0042248800000000, 0.0000080000000000 ] - [ 0.0000000000000000, -0.0272569800000000, 0.0161918300000000 ] - [ 0.0000000000000000, -0.0042254800000000, -0.0000033600000000 ] - [ 0.0000000000000000, -0.0039274500000000, 0.0001637300000000 ] - [ 0.0000000000000000, -0.0041776600000000, 0.0000080600000000 ] - [ 0.0000000000000000, -0.0042643800000000, 0.0004813200000000 ] - [ 0.0000000000000000, -0.0042181800000000, 0.0000021200000000 ] - [ 0.0000000000000000, -0.0040092500000000, -0.0001486700000000 ] - [ 0.0000000000000000, -0.0041810100000000, -0.0000058900000000 ] - [ 0.0000498100000000, 0.0042013600000000, -0.0000727900000000 ] - [ -0.0000498100000000, 0.0042013600000000, -0.0000727900000000 ] - [ 0.0000040900000000, 0.0042396700000000, -0.0000011300000000 ] - [ -0.0000040900000000, 0.0042396700000000, -0.0000011300000000 ] - [ 0.0000922100000000, 0.0041532900000000, 0.0000673800000000 ] - [ -0.0000922100000000, 0.0041532900000000, 0.0000673800000000 ] - [ -0.0000997400000000, 0.0042704100000000, 0.0000028500000000 ] - [ 0.0000997400000000, 0.0042704100000000, 0.0000028500000000 ] - [ -0.0000921200000000, -0.0042496700000000, 0.0000675500000000 ] - [ 0.0000921200000000, -0.0042496700000000, 0.0000675500000000 ] - [ 0.0000993600000000, -0.0041316800000000, 0.0000029100000000 ] - [ -0.0000993600000000, -0.0041316800000000, 0.0000029100000000 ] - [ -0.0000496000000000, -0.0042013500000000, -0.0000726700000000 ] - [ 0.0000496000000000, -0.0042013500000000, -0.0000726700000000 ] - [ -0.0000042700000000, -0.0041623900000000, -0.0000008700000000 ] - [ 0.0000042700000000, -0.0041623900000000, -0.0000008700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0064950700000000, -0.0017886500000000, 0.0000000000000000 ] - [ -0.0010872900000000, -0.0001849000000000, 0.0000000000000000 ] - [ -0.0005883200000000, -0.0001795000000000, 0.0000000000000000 ] - [ -0.0008265000000000, -0.0001095200000000, 0.0000000000000000 ] - [ -0.0005529700000000, -0.0000209700000000, 0.0000000000000000 ] - [ -0.0008343000000000, -0.0002092400000000, 0.0000000000000000 ] - [ -0.0005929000000000, -0.0001777000000000, 0.0000000000000000 ] - [ -0.0008196300000000, -0.0001002200000000, 0.0000000000000000 ] - [ 0.0007505800000000, -0.0002069800000000, -0.0002829400000000 ] - [ 0.0005775400000000, 0.0002127000000000, 0.0000272400000000 ] - [ 0.0008191400000000, 0.0002403000000000, -0.0000454800000000 ] - [ 0.0005577200000000, 0.0000630400000000, 0.0000333100000000 ] - [ 0.0007505800000000, -0.0002069800000000, 0.0002829400000000 ] - [ 0.0005775400000000, 0.0002127000000000, -0.0000272400000000 ] - [ 0.0008191400000000, 0.0002403000000000, 0.0000454800000000 ] - [ 0.0005577200000000, 0.0000630400000000, -0.0000333100000000 ] - [ 0.0076603600000000, 0.0014351400000000, 0.0000000000000000 ] - [ 0.0003196100000000, -0.0000864200000000, 0.0000000000000000 ] - [ 0.0008203600000000, -0.0000919900000000, 0.0000000000000000 ] - [ 0.0005824600000000, -0.0001617500000000, 0.0000000000000000 ] - [ 0.0008546600000000, -0.0002496600000000, 0.0000000000000000 ] - [ 0.0005747500000000, -0.0000617900000000, 0.0000000000000000 ] - [ 0.0008160400000000, -0.0000938800000000, 0.0000000000000000 ] - [ 0.0005893100000000, -0.0001712400000000, 0.0000000000000000 ] - [ -0.0006571100000000, 0.0004800000000000, 0.0002845200000000 ] - [ -0.0008314800000000, 0.0000588100000000, -0.0000270500000000 ] - [ -0.0005897600000000, 0.0000309100000000, 0.0000454200000000 ] - [ -0.0008512100000000, 0.0002081600000000, -0.0000333500000000 ] - [ -0.0006571100000000, 0.0004800000000000, -0.0002845200000000 ] - [ -0.0008314800000000, 0.0000588100000000, 0.0000270500000000 ] - [ -0.0005897600000000, 0.0000309100000000, -0.0000454200000000 ] - [ -0.0008512100000000, 0.0002081600000000, 0.0000333500000000 ] - [ -0.0005884200000000, -0.0004176300000000, 0.0000000000000000 ] - [ -0.0008186500000000, -0.0001385000000000, 0.0000000000000000 ] - [ 0.0007048400000000, -0.0014763500000000, 0.0000000000000000 ] - [ -0.0009112900000000, -0.0001490400000000, 0.0000000000000000 ] - [ -0.0006855700000000, -0.0001768500000000, 0.0000000000000000 ] - [ -0.0007859500000000, -0.0001343400000000, 0.0000000000000000 ] - [ -0.0005431500000000, -0.0000710200000000, 0.0000000000000000 ] - [ -0.0008806900000000, -0.0001741900000000, 0.0000000000000000 ] - [ 0.0022074100000000, 0.0003777600000000, -0.0012212800000000 ] - [ 0.0004911300000000, 0.0001442900000000, 0.0000093200000000 ] - [ 0.0007626900000000, 0.0001482600000000, 0.0000365800000000 ] - [ 0.0006050300000000, 0.0001278100000000, -0.0000143800000000 ] - [ 0.0022074100000000, 0.0003777600000000, 0.0012212800000000 ] - [ 0.0004911300000000, 0.0001442900000000, -0.0000093200000000 ] - [ 0.0007626900000000, 0.0001482600000000, -0.0000365800000000 ] - [ 0.0006050300000000, 0.0001278100000000, 0.0000143800000000 ] - [ 0.0008229100000000, 0.0001466100000000, 0.0000000000000000 ] - [ 0.0005902300000000, -0.0001328100000000, 0.0000000000000000 ] - [ 0.0021138900000000, 0.0012379700000000, 0.0000000000000000 ] - [ 0.0004976600000000, -0.0001223400000000, 0.0000000000000000 ] - [ 0.0007258800000000, -0.0000950100000000, 0.0000000000000000 ] - [ 0.0006227700000000, -0.0001369900000000, 0.0000000000000000 ] - [ 0.0008661600000000, -0.0001998300000000, 0.0000000000000000 ] - [ 0.0005283100000000, -0.0000973100000000, 0.0000000000000000 ] - [ 0.0007934800000000, -0.0000976400000000, 0.0011897700000000 ] - [ -0.0009180600000000, 0.0001271700000000, -0.0000094600000000 ] - [ -0.0006471100000000, 0.0001213600000000, -0.0000364400000000 ] - [ -0.0008038400000000, 0.0001435800000000, 0.0000144400000000 ] - [ 0.0007934800000000, -0.0000976400000000, -0.0011897700000000 ] - [ -0.0009180600000000, 0.0001271700000000, 0.0000094600000000 ] - [ -0.0006471100000000, 0.0001213600000000, 0.0000364400000000 ] - [ -0.0008038400000000, 0.0001435800000000, -0.0000144400000000 ] - [ -0.0002439900000000, 0.0000007600000000, 0.0000010400000000 ] - [ 0.0000995900000000, -0.0000000100000000, 0.0000000600000000 ] - [ -0.0000873100000000, -0.0000002900000000, 0.0000003600000000 ] - [ 0.0000679300000000, -0.0000000400000000, 0.0000000300000000 ] - [ 0.0027753700000000, 0.0000663800000000, -0.0000538600000000 ] - [ 0.0000901100000000, 0.0000001900000000, -0.0000000100000000 ] - [ -0.0001216500000000, -0.0000001700000000, 0.0000004400000000 ] - [ 0.0000784300000000, 0.0000001200000000, -0.0000002000000000 ] - [ 0.0027753700000000, 0.0000663800000000, 0.0000538600000000 ] - [ 0.0000901100000000, 0.0000001900000000, 0.0000000100000000 ] - [ -0.0001216500000000, -0.0000001700000000, -0.0000004400000000 ] - [ 0.0000784300000000, 0.0000001200000000, 0.0000002000000000 ] - [ -0.0002439900000000, 0.0000007600000000, -0.0000010400000000 ] - [ 0.0000995900000000, -0.0000000100000000, -0.0000000600000000 ] - [ -0.0000873100000000, -0.0000002900000000, -0.0000003600000000 ] - [ 0.0000679300000000, -0.0000000400000000, -0.0000000300000000 ] - [ -0.0000241000000000, 0.0000124700000000, -0.0000037100000000 ] - [ -0.0000243500000000, -0.0000125800000000, 0.0000037200000000 ] - [ 0.0001200100000000, 0.0001716200000000, -0.0000504400000000 ] - [ 0.0001204400000000, -0.0001719800000000, 0.0000500900000000 ] - [ 0.0000714300000000, -0.0000541300000000, 0.0000999100000000 ] - [ 0.0000715500000000, 0.0000540200000000, -0.0001002000000000 ] - [ 0.0001894300000000, -0.0000376900000000, -0.0000931600000000 ] - [ 0.0001878500000000, 0.0000374300000000, 0.0000927300000000 ] - [ 0.0000714300000000, -0.0000541300000000, -0.0000999100000000 ] - [ 0.0000715500000000, 0.0000540200000000, 0.0001002000000000 ] - [ 0.0001894300000000, -0.0000376900000000, 0.0000931600000000 ] - [ 0.0001878500000000, 0.0000374300000000, -0.0000927300000000 ] - [ -0.0000241000000000, 0.0000124700000000, 0.0000037100000000 ] - [ -0.0000243500000000, -0.0000125800000000, -0.0000037200000000 ] - [ 0.0001200100000000, 0.0001716200000000, 0.0000504400000000 ] - [ 0.0001204400000000, -0.0001719800000000, -0.0000500900000000 ] - [ -0.0262822600000000, 0.0040818500000000, 0.0000000000000000 ] - [ 0.0002827100000000, 0.0042021300000000, 0.0000000000000000 ] - [ -0.0000432100000000, 0.0042033200000000, 0.0000000000000000 ] - [ 0.0001607700000000, 0.0042021800000000, 0.0000000000000000 ] - [ -0.0004902200000000, 0.0042008600000000, 0.0000000000000000 ] - [ 0.0003300000000000, 0.0042021800000000, 0.0000000000000000 ] - [ -0.0000250500000000, 0.0042056000000000, 0.0000000000000000 ] - [ 0.0001181200000000, 0.0042022900000000, 0.0000000000000000 ] - [ -0.0016854200000000, -0.0041955200000000, 0.0000037800000000 ] - [ 0.0001633400000000, -0.0042022600000000, -0.0000000900000000 ] - [ -0.0005132800000000, -0.0042011700000000, -0.0000001600000000 ] - [ 0.0002229000000000, -0.0042021800000000, -0.0000000600000000 ] - [ -0.0016854200000000, -0.0041955200000000, -0.0000037800000000 ] - [ 0.0001633400000000, -0.0042022600000000, 0.0000000900000000 ] - [ -0.0005132800000000, -0.0042011700000000, 0.0000001600000000 ] - [ 0.0002229000000000, -0.0042021800000000, 0.0000000600000000 ] - [ 0.0001844600000000, 0.0047247200000000, 0.0000000000000000 ] - [ 0.0001841500000000, 0.0036778200000000, 0.0000000000000000 ] - [ 0.0001843700000000, 0.0039088100000000, 0.0000000000000000 ] - [ 0.0001842200000000, 0.0044959500000000, 0.0000000000000000 ] - [ -0.0000495800000000, 0.0043069400000000, 0.0000000000000000 ] - [ -0.0000507300000000, 0.0040975500000000, 0.0000000000000000 ] - [ -0.0000499300000000, 0.0039233300000000, 0.0000000000000000 ] - [ -0.0000502900000000, 0.0044815700000000, 0.0000000000000000 ] - [ 0.0005462100000000, -0.0042924100000000, 0.0005638000000000 ] - [ 0.0005464100000000, -0.0041113800000000, -0.0005654200000000 ] - [ -0.0000226600000000, -0.0041833300000000, 0.0000811800000000 ] - [ -0.0000230000000000, -0.0042209400000000, -0.0000814500000000 ] - [ 0.0005462100000000, -0.0042924100000000, -0.0005638000000000 ] - [ 0.0005464100000000, -0.0041113800000000, 0.0005654200000000 ] - [ -0.0000226600000000, -0.0041833300000000, -0.0000811800000000 ] - [ -0.0000230000000000, -0.0042209400000000, 0.0000814500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034795400000000, 0.0011016200000000, 0.0000000000000000 ] - [ -0.0007277100000000, -0.0000409300000000, 0.0000000000000000 ] - [ -0.0007864100000000, -0.0003078400000000, 0.0000000000000000 ] - [ -0.0007147400000000, -0.0002524900000000, 0.0000000000000000 ] - [ -0.0005364600000000, 0.0000459500000000, 0.0000000000000000 ] - [ -0.0006931800000000, -0.0000787200000000, 0.0000000000000000 ] - [ -0.0008186500000000, -0.0002535000000000, 0.0000000000000000 ] - [ -0.0007289600000000, -0.0001901100000000, 0.0000000000000000 ] - [ 0.0001921400000000, 0.0001561900000000, -0.0001330700000000 ] - [ 0.0007390500000000, 0.0001985300000000, -0.0000102500000000 ] - [ 0.0008694200000000, 0.0000013200000000, 0.0001061600000000 ] - [ 0.0006832300000000, 0.0000783000000000, 0.0000616100000000 ] - [ 0.0001921400000000, 0.0001561900000000, 0.0001330700000000 ] - [ 0.0007390500000000, 0.0001985300000000, 0.0000102500000000 ] - [ 0.0008694200000000, 0.0000013200000000, -0.0001061600000000 ] - [ 0.0006832300000000, 0.0000783000000000, -0.0000616100000000 ] - [ 0.0034795400000000, 0.0011016200000000, 0.0000000000000000 ] - [ 0.0007277100000000, -0.0000409300000000, 0.0000000000000000 ] - [ 0.0007864100000000, -0.0003078400000000, 0.0000000000000000 ] - [ 0.0007147400000000, -0.0002524900000000, 0.0000000000000000 ] - [ 0.0005364600000000, 0.0000459500000000, 0.0000000000000000 ] - [ 0.0006931800000000, -0.0000787200000000, 0.0000000000000000 ] - [ 0.0008186500000000, -0.0002535000000000, 0.0000000000000000 ] - [ 0.0007289600000000, -0.0001901100000000, 0.0000000000000000 ] - [ -0.0001921400000000, 0.0001561900000000, -0.0001330700000000 ] - [ -0.0007390500000000, 0.0001985300000000, -0.0000102500000000 ] - [ -0.0008694200000000, 0.0000013200000000, 0.0001061600000000 ] - [ -0.0006832300000000, 0.0000783000000000, 0.0000616100000000 ] - [ -0.0001921400000000, 0.0001561900000000, 0.0001330700000000 ] - [ -0.0007390500000000, 0.0001985300000000, 0.0000102500000000 ] - [ -0.0008694200000000, 0.0000013200000000, -0.0001061600000000 ] - [ -0.0006832300000000, 0.0000783000000000, -0.0000616100000000 ] - [ -0.0009889800000000, -0.0007037500000000, 0.0000000000000000 ] - [ -0.0006594800000000, -0.0001424200000000, 0.0000000000000000 ] - [ -0.0025189400000000, 0.0032944600000000, 0.0000000000000000 ] - [ -0.0007765300000000, -0.0001114200000000, 0.0000000000000000 ] - [ -0.0010855600000000, -0.0002227300000000, 0.0000000000000000 ] - [ -0.0006658500000000, -0.0001439900000000, 0.0000000000000000 ] - [ -0.0006758400000000, 0.0000002200000000, 0.0000000000000000 ] - [ -0.0007250500000000, -0.0001316600000000, 0.0000000000000000 ] - [ 0.0009223900000000, 0.0009042100000000, -0.0002106900000000 ] - [ 0.0007540200000000, 0.0001547500000000, 0.0000120500000000 ] - [ 0.0008011700000000, -0.0003050300000000, 0.0000678000000000 ] - [ 0.0006576800000000, 0.0001080700000000, 0.0000001300000000 ] - [ 0.0009223900000000, 0.0009042100000000, 0.0002106900000000 ] - [ 0.0007540200000000, 0.0001547500000000, -0.0000120500000000 ] - [ 0.0008011700000000, -0.0003050300000000, -0.0000678000000000 ] - [ 0.0006576800000000, 0.0001080700000000, -0.0000001300000000 ] - [ 0.0009889800000000, -0.0007037500000000, 0.0000000000000000 ] - [ 0.0006594800000000, -0.0001424200000000, 0.0000000000000000 ] - [ 0.0025189400000000, 0.0032944600000000, 0.0000000000000000 ] - [ 0.0007765300000000, -0.0001114200000000, 0.0000000000000000 ] - [ 0.0010855600000000, -0.0002227300000000, 0.0000000000000000 ] - [ 0.0006658500000000, -0.0001439900000000, 0.0000000000000000 ] - [ 0.0006758400000000, 0.0000002200000000, 0.0000000000000000 ] - [ 0.0007250500000000, -0.0001316600000000, 0.0000000000000000 ] - [ -0.0009223900000000, 0.0009042100000000, -0.0002106900000000 ] - [ -0.0007540200000000, 0.0001547500000000, 0.0000120500000000 ] - [ -0.0008011700000000, -0.0003050300000000, 0.0000678000000000 ] - [ -0.0006576800000000, 0.0001080700000000, 0.0000001300000000 ] - [ -0.0009223900000000, 0.0009042100000000, 0.0002106900000000 ] - [ -0.0007540200000000, 0.0001547500000000, -0.0000120500000000 ] - [ -0.0008011700000000, -0.0003050300000000, -0.0000678000000000 ] - [ -0.0006576800000000, 0.0001080700000000, -0.0000001300000000 ] - [ 0.0000000000000000, 0.0003397200000000, -0.0000611400000000 ] - [ 0.0000000000000000, 0.0000136600000000, -0.0000180100000000 ] - [ 0.0000000000000000, -0.0003404900000000, 0.0001909800000000 ] - [ 0.0000000000000000, -0.0000208900000000, 0.0000201500000000 ] - [ 0.0000000000000000, 0.0292873000000000, -0.0223193500000000 ] - [ 0.0000000000000000, 0.0000159300000000, -0.0000247600000000 ] - [ 0.0000000000000000, -0.0001061300000000, 0.0002749800000000 ] - [ 0.0000000000000000, -0.0000075300000000, 0.0000237500000000 ] - [ 0.0000000000000000, 0.0292873000000000, 0.0223193500000000 ] - [ 0.0000000000000000, 0.0000159300000000, 0.0000247600000000 ] - [ 0.0000000000000000, -0.0001061300000000, -0.0002749800000000 ] - [ 0.0000000000000000, -0.0000075300000000, -0.0000237500000000 ] - [ 0.0000000000000000, 0.0003397200000000, 0.0000611400000000 ] - [ 0.0000000000000000, 0.0000136600000000, 0.0000180100000000 ] - [ 0.0000000000000000, -0.0003404900000000, -0.0001909800000000 ] - [ 0.0000000000000000, -0.0000208900000000, -0.0000201500000000 ] - [ 0.0000595500000000, -0.0000308500000000, 0.0000387400000000 ] - [ -0.0000595500000000, -0.0000308500000000, 0.0000387400000000 ] - [ 0.0000011600000000, 0.0000084500000000, 0.0000000400000000 ] - [ -0.0000011600000000, 0.0000084500000000, 0.0000000400000000 ] - [ 0.0000606700000000, -0.0000581700000000, 0.0000690000000000 ] - [ -0.0000606700000000, -0.0000581700000000, 0.0000690000000000 ] - [ -0.0001787200000000, 0.0000848700000000, -0.0000476900000000 ] - [ 0.0001787200000000, 0.0000848700000000, -0.0000476900000000 ] - [ 0.0000606700000000, -0.0000581700000000, -0.0000690000000000 ] - [ -0.0000606700000000, -0.0000581700000000, -0.0000690000000000 ] - [ -0.0001787200000000, 0.0000848700000000, 0.0000476900000000 ] - [ 0.0001787200000000, 0.0000848700000000, 0.0000476900000000 ] - [ 0.0000595500000000, -0.0000308500000000, -0.0000387400000000 ] - [ -0.0000595500000000, -0.0000308500000000, -0.0000387400000000 ] - [ 0.0000011600000000, 0.0000084500000000, -0.0000000400000000 ] - [ -0.0000011600000000, 0.0000084500000000, -0.0000000400000000 ] - [ 0.0000000000000000, -0.0732187100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041065800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0049190400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042897700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0032910300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041489100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0058432000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042717200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010786600000000, 0.0028002400000000 ] - [ 0.0000000000000000, -0.0042446000000000, 0.0000027900000000 ] - [ 0.0000000000000000, -0.0030285200000000, -0.0010296900000000 ] - [ 0.0000000000000000, -0.0041591500000000, -0.0000349000000000 ] - [ 0.0000000000000000, -0.0010786600000000, -0.0028002400000000 ] - [ 0.0000000000000000, -0.0042446000000000, -0.0000027900000000 ] - [ 0.0000000000000000, -0.0030285200000000, 0.0010296900000000 ] - [ 0.0000000000000000, -0.0041591500000000, 0.0000349000000000 ] - [ 0.0002937100000000, 0.0043404600000000, 0.0000000000000000 ] - [ -0.0002937100000000, 0.0043404600000000, 0.0000000000000000 ] - [ -0.0005249000000000, 0.0043400500000000, 0.0000000000000000 ] - [ 0.0005249000000000, 0.0043400500000000, 0.0000000000000000 ] - [ 0.0002790800000000, 0.0042019300000000, 0.0000000000000000 ] - [ -0.0002790800000000, 0.0042019300000000, 0.0000000000000000 ] - [ -0.0001051900000000, 0.0042012700000000, 0.0000000000000000 ] - [ 0.0001051900000000, 0.0042012700000000, 0.0000000000000000 ] - [ -0.0000899000000000, -0.0045455800000000, -0.0000307500000000 ] - [ 0.0000899000000000, -0.0045455800000000, -0.0000307500000000 ] - [ 0.0000186400000000, -0.0039764600000000, -0.0000022900000000 ] - [ -0.0000186400000000, -0.0039764600000000, -0.0000022900000000 ] - [ -0.0000899000000000, -0.0045455800000000, 0.0000307500000000 ] - [ 0.0000899000000000, -0.0045455800000000, 0.0000307500000000 ] - [ 0.0000186400000000, -0.0039764600000000, 0.0000022900000000 ] - [ -0.0000186400000000, -0.0039764600000000, 0.0000022900000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020787800000000, -0.0013602700000000, 0.0000000000000000 ] - [ -0.0006814600000000, -0.0002306200000000, 0.0000000000000000 ] - [ -0.0006228900000000, 0.0000360000000000, 0.0000000000000000 ] - [ -0.0006941600000000, -0.0000189600000000, 0.0000000000000000 ] - [ -0.0008712100000000, -0.0003169900000000, 0.0000000000000000 ] - [ -0.0007157400000000, -0.0001925900000000, 0.0000000000000000 ] - [ -0.0005911700000000, -0.0000180400000000, 0.0000000000000000 ] - [ -0.0006798900000000, -0.0000811600000000, 0.0000000000000000 ] - [ 0.0012160100000000, 0.0001148800000000, 0.0001337100000000 ] - [ 0.0006698200000000, 0.0000726700000000, 0.0000102500000000 ] - [ 0.0005405800000000, 0.0002696500000000, -0.0001054800000000 ] - [ 0.0007256400000000, 0.0001930400000000, -0.0000613600000000 ] - [ 0.0012160100000000, 0.0001148800000000, -0.0001337100000000 ] - [ 0.0006698200000000, 0.0000726700000000, -0.0000102500000000 ] - [ 0.0005405800000000, 0.0002696500000000, 0.0001054800000000 ] - [ 0.0007256400000000, 0.0001930400000000, 0.0000613600000000 ] - [ -0.0020787800000000, -0.0013602700000000, 0.0000000000000000 ] - [ 0.0006814600000000, -0.0002306200000000, 0.0000000000000000 ] - [ 0.0006228900000000, 0.0000360000000000, 0.0000000000000000 ] - [ 0.0006941600000000, -0.0000189600000000, 0.0000000000000000 ] - [ 0.0008712100000000, -0.0003169900000000, 0.0000000000000000 ] - [ 0.0007157400000000, -0.0001925900000000, 0.0000000000000000 ] - [ 0.0005911700000000, -0.0000180400000000, 0.0000000000000000 ] - [ 0.0006798900000000, -0.0000811600000000, 0.0000000000000000 ] - [ -0.0012160100000000, 0.0001148800000000, 0.0001337100000000 ] - [ -0.0006698200000000, 0.0000726700000000, 0.0000102500000000 ] - [ -0.0005405800000000, 0.0002696500000000, -0.0001054800000000 ] - [ -0.0007256400000000, 0.0001930400000000, -0.0000613600000000 ] - [ -0.0012160100000000, 0.0001148800000000, -0.0001337100000000 ] - [ -0.0006698200000000, 0.0000726700000000, -0.0000102500000000 ] - [ -0.0005405800000000, 0.0002696500000000, 0.0001054800000000 ] - [ -0.0007256400000000, 0.0001930400000000, 0.0000613600000000 ] - [ -0.0004203400000000, 0.0004339200000000, 0.0000000000000000 ] - [ -0.0007493600000000, -0.0001289300000000, 0.0000000000000000 ] - [ 0.0010290000000000, -0.0034374200000000, 0.0000000000000000 ] - [ -0.0006322800000000, -0.0001596400000000, 0.0000000000000000 ] - [ -0.0003242800000000, -0.0000506000000000, 0.0000000000000000 ] - [ -0.0007429900000000, -0.0001272800000000, 0.0000000000000000 ] - [ -0.0007326700000000, -0.0002699100000000, 0.0000000000000000 ] - [ -0.0006836600000000, -0.0001394600000000, 0.0000000000000000 ] - [ 0.0004844600000000, -0.0006332900000000, 0.0002130200000000 ] - [ 0.0006547200000000, 0.0001167700000000, -0.0000119800000000 ] - [ 0.0006077100000000, 0.0005753700000000, -0.0000682600000000 ] - [ 0.0007511700000000, 0.0001632100000000, -0.0000000800000000 ] - [ 0.0004844600000000, -0.0006332900000000, -0.0002130200000000 ] - [ 0.0006547200000000, 0.0001167700000000, 0.0000119800000000 ] - [ 0.0006077100000000, 0.0005753700000000, 0.0000682600000000 ] - [ 0.0007511700000000, 0.0001632100000000, 0.0000000800000000 ] - [ 0.0004203400000000, 0.0004339200000000, 0.0000000000000000 ] - [ 0.0007493600000000, -0.0001289300000000, 0.0000000000000000 ] - [ -0.0010290000000000, -0.0034374200000000, 0.0000000000000000 ] - [ 0.0006322800000000, -0.0001596400000000, 0.0000000000000000 ] - [ 0.0003242800000000, -0.0000506000000000, 0.0000000000000000 ] - [ 0.0007429900000000, -0.0001272800000000, 0.0000000000000000 ] - [ 0.0007326700000000, -0.0002699100000000, 0.0000000000000000 ] - [ 0.0006836600000000, -0.0001394600000000, 0.0000000000000000 ] - [ -0.0004844600000000, -0.0006332900000000, 0.0002130200000000 ] - [ -0.0006547200000000, 0.0001167700000000, -0.0000119800000000 ] - [ -0.0006077100000000, 0.0005753700000000, -0.0000682600000000 ] - [ -0.0007511700000000, 0.0001632100000000, -0.0000000800000000 ] - [ -0.0004844600000000, -0.0006332900000000, -0.0002130200000000 ] - [ -0.0006547200000000, 0.0001167700000000, 0.0000119800000000 ] - [ -0.0006077100000000, 0.0005753700000000, 0.0000682600000000 ] - [ -0.0007511700000000, 0.0001632100000000, 0.0000000800000000 ] - [ 0.0000000000000000, -0.0003390600000000, 0.0000606300000000 ] - [ 0.0000000000000000, -0.0000135000000000, 0.0000180300000000 ] - [ 0.0000000000000000, 0.0003406900000000, -0.0001915000000000 ] - [ 0.0000000000000000, 0.0000210000000000, -0.0000203100000000 ] - [ 0.0000000000000000, -0.0302545800000000, 0.0231819200000000 ] - [ 0.0000000000000000, -0.0000157200000000, 0.0000248400000000 ] - [ 0.0000000000000000, 0.0001055900000000, -0.0002737300000000 ] - [ 0.0000000000000000, 0.0000077900000000, -0.0000240800000000 ] - [ 0.0000000000000000, -0.0302545800000000, -0.0231819200000000 ] - [ 0.0000000000000000, -0.0000157200000000, -0.0000248400000000 ] - [ 0.0000000000000000, 0.0001055900000000, 0.0002737300000000 ] - [ 0.0000000000000000, 0.0000077900000000, 0.0000240800000000 ] - [ 0.0000000000000000, -0.0003390600000000, -0.0000606300000000 ] - [ 0.0000000000000000, -0.0000135000000000, -0.0000180300000000 ] - [ 0.0000000000000000, 0.0003406900000000, 0.0001915000000000 ] - [ 0.0000000000000000, 0.0000210000000000, 0.0000203100000000 ] - [ -0.0000596000000000, 0.0000306700000000, -0.0000385100000000 ] - [ 0.0000596000000000, 0.0000306700000000, -0.0000385100000000 ] - [ -0.0000010500000000, -0.0000081300000000, -0.0000002300000000 ] - [ 0.0000010500000000, -0.0000081300000000, -0.0000002300000000 ] - [ -0.0000604100000000, 0.0000580800000000, -0.0000688100000000 ] - [ 0.0000604100000000, 0.0000580800000000, -0.0000688100000000 ] - [ 0.0001790800000000, -0.0000846700000000, 0.0000470500000000 ] - [ -0.0001790800000000, -0.0000846700000000, 0.0000470500000000 ] - [ -0.0000604100000000, 0.0000580800000000, 0.0000688100000000 ] - [ 0.0000604100000000, 0.0000580800000000, 0.0000688100000000 ] - [ 0.0001790800000000, -0.0000846700000000, -0.0000470500000000 ] - [ -0.0001790800000000, -0.0000846700000000, -0.0000470500000000 ] - [ -0.0000596000000000, 0.0000306700000000, 0.0000385100000000 ] - [ 0.0000596000000000, 0.0000306700000000, 0.0000385100000000 ] - [ -0.0000010500000000, -0.0000081300000000, 0.0000002300000000 ] - [ 0.0000010500000000, -0.0000081300000000, 0.0000002300000000 ] - [ 0.0000000000000000, 0.0833490700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042976600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0034892600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041147300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0051109800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042554600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0025690600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0041327400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0073656200000000, -0.0028475400000000 ] - [ 0.0000000000000000, -0.0041596500000000, -0.0000028000000000 ] - [ 0.0000000000000000, -0.0053754500000000, 0.0010289200000000 ] - [ 0.0000000000000000, -0.0042454400000000, 0.0000346800000000 ] - [ 0.0000000000000000, -0.0073656200000000, 0.0028475400000000 ] - [ 0.0000000000000000, -0.0041596500000000, 0.0000028000000000 ] - [ 0.0000000000000000, -0.0053754500000000, -0.0010289200000000 ] - [ 0.0000000000000000, -0.0042454400000000, -0.0000346800000000 ] - [ -0.0002936000000000, 0.0040644600000000, 0.0000000000000000 ] - [ 0.0002936000000000, 0.0040644600000000, 0.0000000000000000 ] - [ 0.0005220100000000, 0.0040643400000000, 0.0000000000000000 ] - [ -0.0005220100000000, 0.0040643400000000, 0.0000000000000000 ] - [ -0.0002790400000000, 0.0042032900000000, 0.0000000000000000 ] - [ 0.0002790400000000, 0.0042032900000000, 0.0000000000000000 ] - [ 0.0001047100000000, 0.0042024000000000, 0.0000000000000000 ] - [ -0.0001047100000000, 0.0042024000000000, 0.0000000000000000 ] - [ 0.0000910600000000, -0.0038597900000000, 0.0000312500000000 ] - [ -0.0000910600000000, -0.0038597900000000, 0.0000312500000000 ] - [ -0.0000188800000000, -0.0044274900000000, 0.0000023400000000 ] - [ 0.0000188800000000, -0.0044274900000000, 0.0000023400000000 ] - [ 0.0000910600000000, -0.0038597900000000, -0.0000312500000000 ] - [ -0.0000910600000000, -0.0038597900000000, -0.0000312500000000 ] - [ -0.0000188800000000, -0.0044274900000000, -0.0000023400000000 ] - [ 0.0000188800000000, -0.0044274900000000, -0.0000023400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007150100000000, -0.0001331500000000, 0.0005483100000000 ] - [ -0.0007048500000000, -0.0001356800000000, 0.0001198100000000 ] - [ -0.0007046300000000, -0.0001356000000000, 0.0000446000000000 ] - [ -0.0007045700000000, -0.0001356600000000, 0.0000160400000000 ] - [ -0.0007051200000000, -0.0001353000000000, -0.0002625200000000 ] - [ -0.0007045400000000, -0.0001356800000000, -0.0001224100000000 ] - [ -0.0007045600000000, -0.0001356900000000, -0.0000445500000000 ] - [ -0.0007045600000000, -0.0001357000000000, -0.0000169100000000 ] - [ 0.0003241000000000, -0.0000314300000000, -0.0001341500000000 ] - [ 0.0007371900000000, 0.0000791800000000, -0.0000004000000000 ] - [ 0.0006355700000000, 0.0001975100000000, -0.0000012200000000 ] - [ 0.0007158500000000, 0.0001613800000000, -0.0000018200000000 ] - [ 0.0010853700000000, 0.0003036300000000, -0.0001341300000000 ] - [ 0.0006719700000000, 0.0001923800000000, -0.0000003900000000 ] - [ 0.0007734600000000, 0.0000738100000000, -0.0000010000000000 ] - [ 0.0006933200000000, 0.0001099900000000, -0.0000016600000000 ] - [ 0.0007150100000000, -0.0001331500000000, 0.0005483100000000 ] - [ 0.0007048500000000, -0.0001356800000000, 0.0001198100000000 ] - [ 0.0007046300000000, -0.0001356000000000, 0.0000446000000000 ] - [ 0.0007045700000000, -0.0001356600000000, 0.0000160400000000 ] - [ 0.0007051200000000, -0.0001353000000000, -0.0002625200000000 ] - [ 0.0007045400000000, -0.0001356800000000, -0.0001224100000000 ] - [ 0.0007045600000000, -0.0001356900000000, -0.0000445500000000 ] - [ 0.0007045600000000, -0.0001357000000000, -0.0000169100000000 ] - [ -0.0003241000000000, -0.0000314300000000, -0.0001341500000000 ] - [ -0.0007371900000000, 0.0000791800000000, -0.0000004000000000 ] - [ -0.0006355700000000, 0.0001975100000000, -0.0000012200000000 ] - [ -0.0007158500000000, 0.0001613800000000, -0.0000018200000000 ] - [ -0.0010853700000000, 0.0003036300000000, -0.0001341300000000 ] - [ -0.0006719700000000, 0.0001923800000000, -0.0000003900000000 ] - [ -0.0007734600000000, 0.0000738100000000, -0.0000010000000000 ] - [ -0.0006933200000000, 0.0001099900000000, -0.0000016600000000 ] - [ -0.0007048400000000, -0.0001364900000000, 0.0005082800000000 ] - [ -0.0007045200000000, -0.0001356400000000, 0.0000098900000000 ] - [ -0.0006997400000000, -0.0001434900000000, 0.0005392400000000 ] - [ -0.0007044700000000, -0.0001357600000000, 0.0000311200000000 ] - [ -0.0007042000000000, -0.0001354200000000, -0.0005575100000000 ] - [ -0.0007045300000000, -0.0001356400000000, -0.0000105400000000 ] - [ -0.0007047400000000, -0.0001364000000000, -0.0002120400000000 ] - [ -0.0007045400000000, -0.0001357100000000, -0.0000305500000000 ] - [ -0.0009852600000000, -0.0005641200000000, 0.0030220600000000 ] - [ 0.0006609700000000, 0.0001535500000000, 0.0000027600000000 ] - [ 0.0008525400000000, -0.0000100900000000, -0.0000065800000000 ] - [ 0.0007004500000000, 0.0001382900000000, -0.0000006700000000 ] - [ 0.0024662200000000, 0.0008665500000000, 0.0031330500000000 ] - [ 0.0007480200000000, 0.0001178200000000, 0.0000027300000000 ] - [ 0.0005568100000000, 0.0002809700000000, -0.0000068600000000 ] - [ 0.0007086100000000, 0.0001331900000000, -0.0000006300000000 ] - [ 0.0007048400000000, -0.0001364900000000, 0.0005082800000000 ] - [ 0.0007045200000000, -0.0001356400000000, 0.0000098900000000 ] - [ 0.0006997400000000, -0.0001434900000000, 0.0005392400000000 ] - [ 0.0007044700000000, -0.0001357600000000, 0.0000311200000000 ] - [ 0.0007042000000000, -0.0001354200000000, -0.0005575100000000 ] - [ 0.0007045300000000, -0.0001356400000000, -0.0000105400000000 ] - [ 0.0007047400000000, -0.0001364000000000, -0.0002120400000000 ] - [ 0.0007045400000000, -0.0001357100000000, -0.0000305500000000 ] - [ 0.0009852600000000, -0.0005641200000000, 0.0030220600000000 ] - [ -0.0006609700000000, 0.0001535500000000, 0.0000027600000000 ] - [ -0.0008525400000000, -0.0000100900000000, -0.0000065800000000 ] - [ -0.0007004500000000, 0.0001382900000000, -0.0000006700000000 ] - [ -0.0024662200000000, 0.0008665500000000, 0.0031330500000000 ] - [ -0.0007480200000000, 0.0001178200000000, 0.0000027300000000 ] - [ -0.0005568100000000, 0.0002809700000000, -0.0000068600000000 ] - [ -0.0007086100000000, 0.0001331900000000, -0.0000006300000000 ] - [ 0.0000000000000000, 0.0007678300000000, 0.0004861500000000 ] - [ 0.0000000000000000, 0.0000200100000000, 0.0000014200000000 ] - [ 0.0000000000000000, 0.0001922200000000, -0.0001502900000000 ] - [ 0.0000000000000000, 0.0000084400000000, -0.0000079700000000 ] - [ 0.0000000000000000, -0.0195482100000000, 0.0161844200000000 ] - [ 0.0000000000000000, -0.0000183900000000, -0.0000023400000000 ] - [ 0.0000000000000000, -0.0001744000000000, 0.0001663700000000 ] - [ 0.0000000000000000, -0.0000072900000000, 0.0000074600000000 ] - [ 0.0000000000000000, 0.0189818900000000, 0.0159777100000000 ] - [ 0.0000000000000000, 0.0000186900000000, -0.0000023100000000 ] - [ 0.0000000000000000, 0.0001739100000000, 0.0001662500000000 ] - [ 0.0000000000000000, 0.0000074400000000, 0.0000077800000000 ] - [ 0.0000000000000000, -0.0007651700000000, 0.0004878100000000 ] - [ 0.0000000000000000, -0.0000197700000000, 0.0000014600000000 ] - [ 0.0000000000000000, -0.0001911600000000, -0.0001504300000000 ] - [ 0.0000000000000000, -0.0000081900000000, -0.0000077100000000 ] - [ 0.0000224900000000, 0.0000290700000000, -0.0000020600000000 ] - [ -0.0000224900000000, 0.0000290700000000, -0.0000020600000000 ] - [ 0.0000792200000000, 0.0001028600000000, -0.0000739900000000 ] - [ -0.0000792200000000, 0.0001028600000000, -0.0000739900000000 ] - [ -0.0000054000000000, -0.0000213400000000, 0.0000016400000000 ] - [ 0.0000054000000000, -0.0000213400000000, 0.0000016400000000 ] - [ -0.0000928200000000, -0.0000899100000000, 0.0000666500000000 ] - [ 0.0000928200000000, -0.0000899100000000, 0.0000666500000000 ] - [ 0.0000055900000000, 0.0000210700000000, 0.0000013200000000 ] - [ -0.0000055900000000, 0.0000210700000000, 0.0000013200000000 ] - [ 0.0000933700000000, 0.0000893300000000, 0.0000668100000000 ] - [ -0.0000933700000000, 0.0000893300000000, 0.0000668100000000 ] - [ -0.0000225100000000, -0.0000291500000000, -0.0000021100000000 ] - [ 0.0000225100000000, -0.0000291500000000, -0.0000021100000000 ] - [ -0.0000794100000000, -0.0001027100000000, -0.0000740900000000 ] - [ 0.0000794100000000, -0.0001027100000000, -0.0000740900000000 ] - [ 0.0000000000000000, 0.0047443900000000, -0.0504291100000000 ] - [ 0.0000000000000000, 0.0042022600000000, -0.0001021100000000 ] - [ 0.0000000000000000, 0.0042024300000000, -0.0003484900000000 ] - [ 0.0000000000000000, 0.0042022000000000, -0.0000244600000000 ] - [ 0.0000000000000000, 0.0042014300000000, 0.0013706400000000 ] - [ 0.0000000000000000, 0.0042022300000000, 0.0001125100000000 ] - [ 0.0000000000000000, 0.0042035100000000, 0.0013208400000000 ] - [ 0.0000000000000000, 0.0042021600000000, 0.0000283800000000 ] - [ 0.0000000000000000, -0.0013931000000000, 0.0006606500000000 ] - [ 0.0000000000000000, -0.0041996400000000, 0.0000071700000000 ] - [ 0.0000000000000000, -0.0052317400000000, 0.0001281200000000 ] - [ 0.0000000000000000, -0.0042372200000000, 0.0000014800000000 ] - [ 0.0000000000000000, -0.0070407400000000, 0.0006671200000000 ] - [ 0.0000000000000000, -0.0042050100000000, 0.0000071400000000 ] - [ 0.0000000000000000, -0.0031733000000000, 0.0001246100000000 ] - [ 0.0000000000000000, -0.0041672600000000, 0.0000014000000000 ] - [ 0.0000001600000000, 0.0042026600000000, -0.0001642600000000 ] - [ -0.0000001600000000, 0.0042026600000000, -0.0001642600000000 ] - [ 0.0000005600000000, 0.0042022200000000, -0.0001644200000000 ] - [ -0.0000005600000000, 0.0042022200000000, -0.0001644200000000 ] - [ 0.0000000100000000, 0.0042021700000000, 0.0001561900000000 ] - [ -0.0000000100000000, 0.0042021700000000, 0.0001561900000000 ] - [ -0.0000000500000000, 0.0042022500000000, 0.0001561500000000 ] - [ 0.0000000500000000, 0.0042022500000000, 0.0001561500000000 ] - [ 0.0005636800000000, -0.0042335100000000, 0.0001139100000000 ] - [ -0.0005636800000000, -0.0042335100000000, 0.0001139100000000 ] - [ 0.0000811800000000, -0.0042045400000000, 0.0000143000000000 ] - [ -0.0000811800000000, -0.0042045400000000, 0.0000143000000000 ] - [ -0.0005654000000000, -0.0041714300000000, 0.0001126300000000 ] - [ 0.0005654000000000, -0.0041714300000000, 0.0001126300000000 ] - [ -0.0000814200000000, -0.0041998800000000, 0.0000141200000000 ] - [ 0.0000814200000000, -0.0041998800000000, 0.0000141200000000 ]