# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fafb305d-5dc2-4020-8059-3bc83b27138b/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 CsVI3 / P6_3/mmc (194) / materials id 22991](https://mdr.nims.go.jp/datasets/be087970-ee9c-453c-b175-774132e5f75b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.349835470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.174917730000000, 7.231169620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.774780150000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: I # 3 coordinates: [ 0.163150830000000, 0.326301660000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.836849170000000, 0.163150830000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.163150830000000, 0.836849170000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.836849170000000, 0.673698340000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.326301660000000, 0.163150830000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.673698340000000, 0.836849170000000, 0.250000000000000 ] mass: 126.904470 - symbol: Cs # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.119762838871842, 0.069145107316842, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.138290214799304, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.173166765491497 ] # c*unit_cell: lattice: - [ 8.349835470000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.174917730000000, 7.231169620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.774780150000000 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.163150830000000, 0.326301660000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.836849170000000, 0.163150830000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.163150830000000, 0.836849170000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.836849170000000, 0.673698340000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.326301660000000, 0.163150830000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.673698340000000, 0.836849170000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 10supercell: lattice: - [ 16.699670940000001, 0.000000000000000, 0.000000000000000 ] # a - [ -8.349835460000000, 14.462339240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.324340450000001 ] # c points: - symbol: V # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 50.941500 reduced_to: 1 - symbol: V # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 1 - symbol: V # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 50.941500 reduced_to: 1 - symbol: V # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 13 - symbol: V # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 50.941500 reduced_to: 13 - symbol: V # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: V # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: V # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: V # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 50.941500 reduced_to: 13 - symbol: I # 25 coordinates: [ 0.081575415000000, 0.163150830000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.581575415000000, 0.163150830000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 25 - symbol: I # 27 coordinates: [ 0.081575415000000, 0.663150830000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 25 - symbol: I # 28 coordinates: [ 0.581575415000000, 0.663150830000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 25 - symbol: I # 29 coordinates: [ 0.081575415000000, 0.163150830000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 25 - symbol: I # 30 coordinates: [ 0.581575415000000, 0.163150830000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 25 - symbol: I # 31 coordinates: [ 0.081575415000000, 0.663150830000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 25 - symbol: I # 32 coordinates: [ 0.581575415000000, 0.663150830000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.081575415000000, 0.163150830000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 34 coordinates: [ 0.581575415000000, 0.163150830000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 35 coordinates: [ 0.081575415000000, 0.663150830000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 36 coordinates: [ 0.581575415000000, 0.663150830000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 37 coordinates: [ 0.418424585000000, 0.081575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 38 coordinates: [ 0.918424585000000, 0.081575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 39 coordinates: [ 0.418424585000000, 0.581575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 40 coordinates: [ 0.918424585000000, 0.581575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.418424585000000, 0.081575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 42 coordinates: [ 0.918424585000000, 0.081575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 43 coordinates: [ 0.418424585000000, 0.581575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 44 coordinates: [ 0.918424585000000, 0.581575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 37 - symbol: I # 45 coordinates: [ 0.418424585000000, 0.081575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 46 coordinates: [ 0.918424585000000, 0.081575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 47 coordinates: [ 0.418424585000000, 0.581575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 48 coordinates: [ 0.918424585000000, 0.581575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.081575415000000, 0.418424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.581575415000000, 0.418424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.081575415000000, 0.918424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.581575415000000, 0.918424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.081575415000000, 0.418424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.581575415000000, 0.418424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.081575415000000, 0.918424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.581575415000000, 0.918424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.081575415000000, 0.418424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.581575415000000, 0.418424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.081575415000000, 0.918424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.581575415000000, 0.918424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.418424585000000, 0.336849170000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.918424585000000, 0.336849170000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.418424585000000, 0.836849170000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.918424585000000, 0.836849170000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.418424585000000, 0.336849170000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 66 coordinates: [ 0.918424585000000, 0.336849170000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 67 coordinates: [ 0.418424585000000, 0.836849170000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 68 coordinates: [ 0.918424585000000, 0.836849170000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 61 - symbol: I # 69 coordinates: [ 0.418424585000000, 0.336849170000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 70 coordinates: [ 0.918424585000000, 0.336849170000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 71 coordinates: [ 0.418424585000000, 0.836849170000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 72 coordinates: [ 0.918424585000000, 0.836849170000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 61 - symbol: I # 73 coordinates: [ 0.163150830000000, 0.081575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.663150830000000, 0.081575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.163150830000000, 0.581575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.663150830000000, 0.581575415000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.163150830000000, 0.081575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.663150830000000, 0.081575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.163150830000000, 0.581575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.663150830000000, 0.581575415000000, 0.583333333333333 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.163150830000000, 0.081575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 82 coordinates: [ 0.663150830000000, 0.081575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 83 coordinates: [ 0.163150830000000, 0.581575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 84 coordinates: [ 0.663150830000000, 0.581575415000000, 0.916666666666667 ] mass: 126.904470 reduced_to: 73 - symbol: I # 85 coordinates: [ 0.336849170000000, 0.418424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.836849170000000, 0.418424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.336849170000000, 0.918424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.836849170000000, 0.918424585000000, 0.083333333333333 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.336849170000000, 0.418424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 90 coordinates: [ 0.836849170000000, 0.418424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 91 coordinates: [ 0.336849170000000, 0.918424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 92 coordinates: [ 0.836849170000000, 0.918424585000000, 0.416666666666667 ] mass: 126.904470 reduced_to: 85 - symbol: I # 93 coordinates: [ 0.336849170000000, 0.418424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.836849170000000, 0.418424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.336849170000000, 0.918424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.836849170000000, 0.918424585000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: Cs # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083333333333333 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416666666666667 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916666666666667 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (V) - [ 1.480457320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480457320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.413871720000000 ]- # 2 (V) - [ 1.480457320000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480457320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.413871720000000 ]- # 3 (I) - [ -0.242298710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.841566660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.592245050000000 ]- # 4 (I) - [ -1.441749672500000, 0.692503333866866, 0.000000000000000 ] - [ 0.692503338291396, -0.642115697500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.592245050000000 ]- # 5 (I) - [ -1.441749672500000, 0.692503333866866, 0.000000000000000 ] - [ 0.692503338291396, -0.642115697500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.592245050000000 ]- # 6 (I) - [ -0.242298710000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.841566660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.592245050000000 ]- # 7 (I) - [ -1.441749672500000, -0.692503335525589, 0.000000000000000 ] - [ -0.692503336632672, -0.642115697500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.592245050000000 ]- # 8 (I) - [ -1.441749672500000, -0.692503335525589, 0.000000000000000 ] - [ -0.692503336632672, -0.642115697500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.592245050000000 ]- # 9 (Cs) - [ 1.645340730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.645340730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.362863430000000 ]- # 10 (Cs) - [ 1.645340730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.645340730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.362863430000000 ]dielectric_constant: - [ 12.634060490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.634060490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 16.281756819999998 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0871264900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006806300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001474500000000, -0.0004735600000000, 0.0002829000000000 ] - [ -0.0001474500000000, 0.0004735600000000, -0.0002829000000000 ] - [ -0.0012658900000000, -0.0000027600000000, -0.0000173300000000 ] - [ 0.0002192600000000, -0.0000079600000000, -0.0001632600000000 ] - [ 0.0000559800000000, -0.0000944000000000, 0.0000061500000000 ] - [ 0.0000522000000000, 0.0000955000000000, -0.0000234800000000 ] - [ -0.0012658900000000, 0.0000027600000000, 0.0000173300000000 ] - [ 0.0002192600000000, 0.0000079600000000, 0.0001632600000000 ] - [ 0.0000522000000000, -0.0000955000000000, 0.0000234800000000 ] - [ 0.0000559800000000, 0.0000944000000000, -0.0000061500000000 ] - [ 0.0086595500000000, -0.0000092400000000, -0.0000169000000000 ] - [ 0.0002294300000000, 0.0000070900000000, -0.0001663600000000 ] - [ -0.0000660000000000, -0.0001685200000000, -0.0002016700000000 ] - [ -0.0000620200000000, 0.0001675100000000, 0.0001208200000000 ] - [ 0.0086595500000000, 0.0000092400000000, 0.0000169000000000 ] - [ 0.0002294300000000, -0.0000070900000000, 0.0001663600000000 ] - [ -0.0000620200000000, -0.0001675100000000, -0.0001208200000000 ] - [ -0.0000660000000000, 0.0001685200000000, 0.0002016700000000 ] - [ 0.0041561100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003809700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001130300000000, -0.0001557500000000, 0.0000579800000000 ] - [ 0.0001130300000000, 0.0001557500000000, -0.0000579800000000 ] - [ 0.0026587600000000, 0.0003984700000000, 0.0000899800000000 ] - [ -0.0000699500000000, 0.0005758100000000, -0.0000169900000000 ] - [ -0.0000004600000000, 0.0009720000000000, -0.0000702100000000 ] - [ 0.0000260500000000, 0.0002059200000000, -0.0000001500000000 ] - [ 0.0000782000000000, 0.0004845700000000, 0.0000254700000000 ] - [ -0.0000881700000000, 0.0005016100000000, 0.0000476000000000 ] - [ -0.0000328000000000, 0.0006731000000000, -0.0000498200000000 ] - [ -0.0000021100000000, 0.0004491800000000, 0.0000031100000000 ] - [ -0.0003742800000000, 0.0004821900000000, 0.0000184100000000 ] - [ -0.0000044800000000, 0.0005904500000000, 0.0001076100000000 ] - [ -0.0000214300000000, 0.0006939900000000, 0.0000284000000000 ] - [ 0.0000118200000000, 0.0004472800000000, -0.0000748100000000 ] - [ -0.0007166400000000, 0.0003628800000000, 0.0000331000000000 ] - [ 0.0159875300000000, -0.0076735200000000, -0.0070588900000000 ] - [ -0.0004822700000000, 0.0002320800000000, 0.0000348500000000 ] - [ -0.0003325900000000, 0.0002534900000000, 0.0000076800000000 ] - [ -0.0007573200000000, 0.0003957900000000, -0.0001729500000000 ] - [ -0.0009646800000000, 0.0003539400000000, 0.0005894900000000 ] - [ -0.0004421900000000, 0.0002459100000000, -0.0000047800000000 ] - [ -0.0005862900000000, 0.0003726500000000, 0.0000038400000000 ] - [ -0.0006451700000000, 0.0002912200000000, -0.0000135600000000 ] - [ -0.0008253200000000, 0.0005293000000000, -0.0005872200000000 ] - [ -0.0004733700000000, 0.0002159500000000, 0.0000407000000000 ] - [ -0.0005348000000000, 0.0003669000000000, 0.0000250800000000 ] - [ 0.0007268500000000, -0.0003729500000000, -0.0000562300000000 ] - [ 0.0004787500000000, -0.0003098400000000, -0.0000239400000000 ] - [ 0.0173058700000000, -0.0084796200000000, -0.0074419600000000 ] - [ 0.0003629100000000, -0.0002385600000000, -0.0000134200000000 ] - [ 0.0004788600000000, -0.0002396800000000, -0.0000143200000000 ] - [ 0.0004513400000000, -0.0003059600000000, -0.0000037000000000 ] - [ -0.0000455800000000, 0.0000636700000000, -0.0005250700000000 ] - [ 0.0002956100000000, -0.0002230900000000, 0.0000781300000000 ] - [ 0.0004417700000000, -0.0002429300000000, -0.0000354900000000 ] - [ 0.0004860400000000, -0.0002762000000000, -0.0000464100000000 ] - [ -0.0001823500000000, -0.0001238800000000, 0.0006231700000000 ] - [ 0.0003505300000000, -0.0002189200000000, 0.0000383100000000 ] - [ -0.0000004600000000, -0.0009720000000000, 0.0000702100000000 ] - [ 0.0000260500000000, -0.0002059200000000, 0.0000001500000000 ] - [ -0.0000699500000000, -0.0005758100000000, 0.0000169900000000 ] - [ 0.0026587600000000, -0.0003984700000000, -0.0000899800000000 ] - [ -0.0000214300000000, -0.0006939900000000, -0.0000284000000000 ] - [ 0.0000118200000000, -0.0004472800000000, 0.0000748100000000 ] - [ -0.0000044800000000, -0.0005904500000000, -0.0001076100000000 ] - [ -0.0003742800000000, -0.0004821900000000, -0.0000184100000000 ] - [ -0.0000328000000000, -0.0006731000000000, 0.0000498200000000 ] - [ -0.0000021100000000, -0.0004491800000000, -0.0000031100000000 ] - [ -0.0000881700000000, -0.0005016100000000, -0.0000476000000000 ] - [ 0.0000782000000000, -0.0004845700000000, -0.0000254700000000 ] - [ 0.0173058700000000, 0.0084796200000000, 0.0074419600000000 ] - [ 0.0003629100000000, 0.0002385600000000, 0.0000134200000000 ] - [ 0.0004787500000000, 0.0003098400000000, 0.0000239400000000 ] - [ 0.0007268500000000, 0.0003729500000000, 0.0000562300000000 ] - [ -0.0001823500000000, 0.0001238800000000, -0.0006231700000000 ] - [ 0.0003505300000000, 0.0002189200000000, -0.0000383100000000 ] - [ 0.0004860400000000, 0.0002762000000000, 0.0000464100000000 ] - [ 0.0004417700000000, 0.0002429300000000, 0.0000354900000000 ] - [ -0.0000455800000000, -0.0000636700000000, 0.0005250700000000 ] - [ 0.0002956100000000, 0.0002230900000000, -0.0000781300000000 ] - [ 0.0004513400000000, 0.0003059600000000, 0.0000037000000000 ] - [ 0.0004788600000000, 0.0002396800000000, 0.0000143200000000 ] - [ -0.0003325900000000, -0.0002534900000000, -0.0000076800000000 ] - [ -0.0004822700000000, -0.0002320800000000, -0.0000348500000000 ] - [ -0.0007166400000000, -0.0003628800000000, -0.0000331000000000 ] - [ 0.0159875300000000, 0.0076735200000000, 0.0070588900000000 ] - [ -0.0005348000000000, -0.0003669000000000, -0.0000250800000000 ] - [ -0.0004733700000000, -0.0002159500000000, -0.0000407000000000 ] - [ -0.0006451700000000, -0.0002912200000000, 0.0000135600000000 ] - [ -0.0008253200000000, -0.0005293000000000, 0.0005872200000000 ] - [ -0.0005862900000000, -0.0003726500000000, -0.0000038400000000 ] - [ -0.0004421900000000, -0.0002459100000000, 0.0000047800000000 ] - [ -0.0007573200000000, -0.0003957900000000, 0.0001729500000000 ] - [ -0.0009646800000000, -0.0003539400000000, -0.0005894900000000 ] - [ 0.0003179800000000, 0.0004383900000000, -0.0003654600000000 ] - [ 0.0001571200000000, -0.0004285600000000, 0.0003609500000000 ] - [ 0.0000711300000000, 0.0000337900000000, -0.0000057100000000 ] - [ -0.0005155700000000, -0.0000578400000000, 0.0000011800000000 ] - [ 0.0003458700000000, 0.0000833600000000, 0.0003271100000000 ] - [ 0.0001712700000000, -0.0000868200000000, -0.0003242700000000 ] - [ 0.0000081500000000, 0.0000426200000000, 0.0000022200000000 ] - [ 0.0001109600000000, -0.0000535400000000, 0.0000012600000000 ] - [ 0.0000533000000000, 0.0000128800000000, -0.0000182000000000 ] - [ -0.0000928500000000, 0.0000020200000000, 0.0000275300000000 ] - [ 0.0000092500000000, 0.0000278500000000, 0.0000044800000000 ] - [ -0.0000289400000000, -0.0000530600000000, -0.0000035000000000 ] - [ -0.0005155700000000, 0.0000578400000000, -0.0000011800000000 ] - [ 0.0000711300000000, -0.0000337900000000, 0.0000057100000000 ] - [ 0.0003179800000000, -0.0004383900000000, 0.0003654600000000 ] - [ 0.0001571200000000, 0.0004285600000000, -0.0003609500000000 ] - [ -0.0000289400000000, 0.0000530600000000, 0.0000035000000000 ] - [ 0.0000092500000000, -0.0000278500000000, -0.0000044800000000 ] - [ 0.0000533000000000, -0.0000128800000000, 0.0000182000000000 ] - [ -0.0000928500000000, -0.0000020200000000, -0.0000275300000000 ] - [ 0.0001109600000000, 0.0000535400000000, -0.0000012600000000 ] - [ 0.0000081500000000, -0.0000426200000000, -0.0000022200000000 ] - [ 0.0003458700000000, -0.0000833600000000, -0.0003271100000000 ] - [ 0.0001712700000000, 0.0000868200000000, 0.0003242700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0067557400000000 ] - [ 0.0000000000000000, -0.0002603900000000, -0.0025148600000000 ] - [ 0.0002255000000000, 0.0001301900000000, -0.0025148600000000 ] - [ -0.0002255000000000, 0.0001301900000000, -0.0025148600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0331360300000000 ] - [ 0.0000000000000000, -0.0000446600000000, -0.0016479500000000 ] - [ 0.0000386800000000, 0.0000223300000000, -0.0016479500000000 ] - [ -0.0000386800000000, 0.0000223300000000, -0.0016479500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0331164700000000 ] - [ 0.0000000000000000, -0.0000424600000000, -0.0016820400000000 ] - [ 0.0000367700000000, 0.0000212300000000, -0.0016820400000000 ] - [ -0.0000367700000000, 0.0000212300000000, -0.0016820400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0459942500000000 ] - [ 0.0000000000000000, -0.0001432100000000, 0.0020859800000000 ] - [ 0.0001240200000000, 0.0000716000000000, 0.0020859800000000 ] - [ -0.0001240200000000, 0.0000716000000000, 0.0020859800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0463318100000000 ] - [ 0.0000000000000000, -0.0001362200000000, 0.0020444400000000 ] - [ 0.0001179700000000, 0.0000681100000000, 0.0020444400000000 ] - [ -0.0001179700000000, 0.0000681100000000, 0.0020444400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0267524700000000 ] - [ 0.0000000000000000, -0.0000117100000000, 0.0016974900000000 ] - [ 0.0000101400000000, 0.0000058500000000, 0.0016974900000000 ] - [ -0.0000101400000000, 0.0000058500000000, 0.0016974900000000 ] - [ 0.0000000000000000, -0.0128506100000000, 0.0079692700000000 ] - [ 0.0000000000000000, 0.0007175800000000, 0.0000395600000000 ] - [ -0.0002282900000000, 0.0008475300000000, 0.0000771200000000 ] - [ 0.0002282900000000, 0.0008475300000000, 0.0000771200000000 ] - [ 0.0000000000000000, -0.0013259700000000, -0.0003149900000000 ] - [ 0.0000000000000000, 0.0006897500000000, -0.0000004500000000 ] - [ -0.0001819300000000, 0.0010372100000000, -0.0000072600000000 ] - [ 0.0001819300000000, 0.0010372100000000, -0.0000072600000000 ] - [ 0.0000000000000000, -0.0016889000000000, 0.0002571800000000 ] - [ 0.0000000000000000, 0.0006945100000000, -0.0000258800000000 ] - [ -0.0001572700000000, 0.0009951900000000, -0.0000568700000000 ] - [ 0.0001572700000000, 0.0009951900000000, -0.0000568700000000 ] - [ -0.0003217900000000, 0.0004513700000000, 0.0000573900000000 ] - [ -0.0116362300000000, 0.0067181800000000, 0.0081247900000000 ] - [ -0.0004434900000000, 0.0002560500000000, 0.0000192400000000 ] - [ -0.0005517900000000, 0.0000529900000000, 0.0000573900000000 ] - [ -0.0002606100000000, 0.0003272200000000, -0.0000469100000000 ] - [ -0.0017910400000000, 0.0010340600000000, 0.0000877500000000 ] - [ -0.0004877000000000, 0.0002815800000000, -0.0000172400000000 ] - [ -0.0004136900000000, 0.0000620900000000, -0.0000469100000000 ] - [ -0.0002160500000000, 0.0003322000000000, -0.0000003600000000 ] - [ -0.0013766100000000, 0.0007947900000000, -0.0004458200000000 ] - [ -0.0004910800000000, 0.0002835200000000, 0.0000001000000000 ] - [ -0.0003957200000000, 0.0000210100000000, -0.0000003600000000 ] - [ 0.0006198400000000, -0.0006214700000000, 0.0000771200000000 ] - [ 0.0006214400000000, -0.0003587900000000, 0.0000395600000000 ] - [ -0.0111289600000000, 0.0064253100000000, 0.0079692700000000 ] - [ 0.0008481300000000, -0.0002260600000000, 0.0000771200000000 ] - [ 0.0008072900000000, -0.0006761600000000, -0.0000072600000000 ] - [ 0.0005973400000000, -0.0003448800000000, -0.0000004500000000 ] - [ -0.0011483200000000, 0.0006629800000000, -0.0003149900000000 ] - [ 0.0009892200000000, -0.0003610500000000, -0.0000072600000000 ] - [ 0.0007832200000000, -0.0006337900000000, -0.0000568700000000 ] - [ 0.0006014600000000, -0.0003472500000000, -0.0000258800000000 ] - [ -0.0014626300000000, 0.0008444500000000, 0.0002571800000000 ] - [ 0.0009404900000000, -0.0003613900000000, -0.0000568700000000 ] - [ 0.0002300000000000, -0.0005043600000000, 0.0000573900000000 ] - [ -0.0002300000000000, -0.0005043600000000, 0.0000573900000000 ] - [ 0.0000000000000000, -0.0005120900000000, 0.0000192400000000 ] - [ 0.0000000000000000, -0.0134363700000000, 0.0081247900000000 ] - [ 0.0001530800000000, -0.0003893100000000, -0.0000469100000000 ] - [ -0.0001530800000000, -0.0003893100000000, -0.0000469100000000 ] - [ 0.0000000000000000, -0.0005631500000000, -0.0000172400000000 ] - [ 0.0000000000000000, -0.0020681200000000, 0.0000877500000000 ] - [ 0.0001796600000000, -0.0003532100000000, -0.0000003600000000 ] - [ -0.0001796600000000, -0.0003532100000000, -0.0000003600000000 ] - [ 0.0000000000000000, -0.0005670500000000, 0.0000001000000000 ] - [ 0.0000000000000000, -0.0015895700000000, -0.0004458200000000 ] - [ 0.0116362300000000, 0.0067181800000000, 0.0081247900000000 ] - [ 0.0003217900000000, 0.0004513700000000, 0.0000573900000000 ] - [ 0.0004434900000000, 0.0002560500000000, 0.0000192400000000 ] - [ 0.0005517900000000, 0.0000529900000000, 0.0000573900000000 ] - [ 0.0017910400000000, 0.0010340600000000, 0.0000877500000000 ] - [ 0.0002606100000000, 0.0003272200000000, -0.0000469100000000 ] - [ 0.0004877000000000, 0.0002815800000000, -0.0000172400000000 ] - [ 0.0004136900000000, 0.0000620900000000, -0.0000469100000000 ] - [ 0.0013766100000000, 0.0007947900000000, -0.0004458200000000 ] - [ 0.0002160500000000, 0.0003322000000000, -0.0000003600000000 ] - [ 0.0004910800000000, 0.0002835200000000, 0.0000001000000000 ] - [ 0.0003957200000000, 0.0000210100000000, -0.0000003600000000 ] - [ -0.0006198400000000, -0.0006214700000000, 0.0000771200000000 ] - [ -0.0006214400000000, -0.0003587900000000, 0.0000395600000000 ] - [ -0.0008481300000000, -0.0002260600000000, 0.0000771200000000 ] - [ 0.0111289600000000, 0.0064253100000000, 0.0079692700000000 ] - [ -0.0008072900000000, -0.0006761600000000, -0.0000072600000000 ] - [ -0.0005973400000000, -0.0003448800000000, -0.0000004500000000 ] - [ -0.0009892200000000, -0.0003610500000000, -0.0000072600000000 ] - [ 0.0011483200000000, 0.0006629800000000, -0.0003149900000000 ] - [ -0.0007832200000000, -0.0006337900000000, -0.0000568700000000 ] - [ -0.0006014600000000, -0.0003472500000000, -0.0000258800000000 ] - [ -0.0009404900000000, -0.0003613900000000, -0.0000568700000000 ] - [ 0.0014626300000000, 0.0008444500000000, 0.0002571800000000 ] - [ 0.0001467400000000, 0.0000847200000000, -0.0003152400000000 ] - [ -0.0001467400000000, 0.0000847200000000, -0.0003152400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000088200000000 ] - [ 0.0000000000000000, -0.0001694500000000, -0.0003152400000000 ] - [ -0.0000318200000000, -0.0000183700000000, 0.0000771700000000 ] - [ 0.0000318200000000, -0.0000183700000000, 0.0000771700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000033100000000 ] - [ 0.0000000000000000, 0.0000367400000000, 0.0000771700000000 ] - [ 0.0000499700000000, 0.0000288500000000, 0.0000593500000000 ] - [ -0.0000499700000000, 0.0000288500000000, 0.0000593500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000184100000000 ] - [ 0.0000000000000000, -0.0000577000000000, 0.0000593500000000 ] - [ 0.0000000000000000, 0.0002550500000000, -0.0003204900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000147300000000 ] - [ 0.0002208800000000, -0.0001275300000000, -0.0003204900000000 ] - [ -0.0002208800000000, -0.0001275300000000, -0.0003204900000000 ] - [ 0.0000000000000000, 0.0003748700000000, 0.0000503800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000205800000000 ] - [ 0.0003246500000000, -0.0001874400000000, 0.0000503800000000 ] - [ -0.0003246500000000, -0.0001874400000000, 0.0000503800000000 ] - [ 0.0000000000000000, 0.0004425700000000, 0.0000792000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000014000000000 ] - [ 0.0003832700000000, -0.0002212800000000, 0.0000792000000000 ] - [ -0.0003832700000000, -0.0002212800000000, 0.0000792000000000 ]- atom: 25 displacement: [ -0.0050000000029975, 0.0086602540361138, 0.0000000000000000 ] forces: - [ -0.0013583600000000, 0.0181208100000000, -0.0112275100000000 ] - [ 0.0000345000000000, 0.0000179000000000, 0.0001856200000000 ] - [ 0.0003258800000000, -0.0000110300000000, 0.0003377100000000 ] - [ -0.0003377500000000, 0.0000344400000000, -0.0001006600000000 ] - [ 0.0001888400000000, -0.0005450200000000, -0.0016365300000000 ] - [ -0.0000001400000000, 0.0000085800000000, -0.0000118800000000 ] - [ 0.0001295200000000, -0.0001628600000000, 0.0003246500000000 ] - [ -0.0001239800000000, -0.0001382400000000, 0.0002948500000000 ] - [ -0.0000484700000000, -0.0005209200000000, -0.0010146900000000 ] - [ 0.0000459900000000, 0.0000125300000000, 0.0000380900000000 ] - [ 0.0001016100000000, -0.0001359100000000, 0.0003121600000000 ] - [ -0.0000841000000000, -0.0000798100000000, 0.0002162200000000 ] - [ -0.0013583600000000, 0.0181208100000000, 0.0112275100000000 ] - [ 0.0000345000000000, 0.0000179000000000, -0.0001856200000000 ] - [ 0.0003258800000000, -0.0000110300000000, -0.0003377100000000 ] - [ -0.0003377500000000, 0.0000344400000000, 0.0001006600000000 ] - [ -0.0000484700000000, -0.0005209200000000, 0.0010146900000000 ] - [ 0.0000459900000000, 0.0000125300000000, -0.0000380900000000 ] - [ 0.0001016100000000, -0.0001359100000000, -0.0003121600000000 ] - [ -0.0000841000000000, -0.0000798100000000, -0.0002162200000000 ] - [ 0.0001888400000000, -0.0005450200000000, 0.0016365300000000 ] - [ -0.0000001400000000, 0.0000085800000000, 0.0000118800000000 ] - [ 0.0001295200000000, -0.0001628600000000, -0.0003246500000000 ] - [ -0.0001239800000000, -0.0001382400000000, -0.0002948500000000 ] - [ 0.0082693100000000, -0.0484717500000000, 0.0000000000000000 ] - [ -0.0000807200000000, 0.0004990300000000, 0.0000000000000000 ] - [ 0.0000142000000000, 0.0006827000000000, 0.0000000000000000 ] - [ 0.0000012200000000, 0.0006645100000000, 0.0000000000000000 ] - [ -0.0000213700000000, 0.0010903000000000, -0.0000116500000000 ] - [ 0.0000038500000000, 0.0004655500000000, -0.0000249100000000 ] - [ 0.0000089300000000, 0.0005921300000000, 0.0000083500000000 ] - [ 0.0000143900000000, 0.0007290900000000, 0.0000460100000000 ] - [ -0.0000213700000000, 0.0010903000000000, 0.0000116500000000 ] - [ 0.0000038500000000, 0.0004655500000000, 0.0000249100000000 ] - [ 0.0000089300000000, 0.0005921300000000, -0.0000083500000000 ] - [ 0.0000143900000000, 0.0007290900000000, -0.0000460100000000 ] - [ -0.0004448000000000, 0.0002588000000000, 0.0000304500000000 ] - [ -0.0003197700000000, -0.0019512500000000, 0.0013707900000000 ] - [ -0.0004946400000000, 0.0003541000000000, -0.0000409400000000 ] - [ -0.0007183100000000, 0.0004039700000000, 0.0000955000000000 ] - [ -0.0004748300000000, 0.0002690700000000, 0.0000000000000000 ] - [ -0.0004123800000000, -0.0000110700000000, 0.0000000000000000 ] - [ -0.0005180700000000, 0.0003152900000000, 0.0000000000000000 ] - [ -0.0006311500000000, 0.0004421100000000, 0.0000000000000000 ] - [ -0.0004448000000000, 0.0002588000000000, -0.0000304500000000 ] - [ -0.0003197700000000, -0.0019512500000000, -0.0013707900000000 ] - [ -0.0004946400000000, 0.0003541000000000, 0.0000409400000000 ] - [ -0.0007183100000000, 0.0004039700000000, -0.0000955000000000 ] - [ -0.0008020700000000, 0.0012873400000000, 0.0000000000000000 ] - [ 0.0005114500000000, -0.0002830700000000, 0.0000000000000000 ] - [ -0.0015070000000000, 0.0022991700000000, 0.0000000000000000 ] - [ 0.0004651200000000, -0.0002941600000000, 0.0000000000000000 ] - [ 0.0001996200000000, -0.0000769700000000, 0.0000955500000000 ] - [ 0.0005855800000000, -0.0003274400000000, 0.0000627900000000 ] - [ 0.0004319700000000, -0.0003611400000000, 0.0000802100000000 ] - [ 0.0004555200000000, -0.0002609100000000, -0.0000372400000000 ] - [ 0.0001996200000000, -0.0000769700000000, -0.0000955500000000 ] - [ 0.0005855800000000, -0.0003274400000000, -0.0000627900000000 ] - [ 0.0004319700000000, -0.0003611400000000, -0.0000802100000000 ] - [ 0.0004555200000000, -0.0002609100000000, 0.0000372400000000 ] - [ 0.0000283900000000, -0.0006924200000000, -0.0000418100000000 ] - [ 0.0000089700000000, -0.0006045600000000, 0.0000727800000000 ] - [ -0.0000070200000000, -0.0004830800000000, 0.0000413300000000 ] - [ -0.0000243500000000, 0.0026343700000000, -0.0021778800000000 ] - [ -0.0000102800000000, -0.0006286900000000, 0.0000000000000000 ] - [ 0.0000069800000000, -0.0005595800000000, 0.0000000000000000 ] - [ -0.0000140600000000, -0.0005292500000000, 0.0000000000000000 ] - [ -0.0002020200000000, 0.0000228800000000, 0.0000000000000000 ] - [ 0.0000283900000000, -0.0006924200000000, 0.0000418100000000 ] - [ 0.0000089700000000, -0.0006045600000000, -0.0000727800000000 ] - [ -0.0000070200000000, -0.0004830800000000, -0.0000413300000000 ] - [ -0.0000243500000000, 0.0026343700000000, 0.0021778800000000 ] - [ -0.0018626600000000, 0.0014426000000000, -0.0034009100000000 ] - [ 0.0003967000000000, 0.0002330700000000, 0.0000478700000000 ] - [ 0.0004171200000000, 0.0003065700000000, 0.0000343500000000 ] - [ 0.0007694100000000, 0.0004731100000000, 0.0000246700000000 ] - [ 0.0003997900000000, 0.0002287600000000, 0.0000000000000000 ] - [ 0.0004750300000000, 0.0002717200000000, 0.0000000000000000 ] - [ 0.0004423500000000, 0.0002688500000000, 0.0000000000000000 ] - [ 0.0006911500000000, 0.0004233500000000, 0.0000000000000000 ] - [ -0.0018626600000000, 0.0014426000000000, 0.0034009100000000 ] - [ 0.0003967000000000, 0.0002330700000000, -0.0000478700000000 ] - [ 0.0004171200000000, 0.0003065700000000, -0.0000343500000000 ] - [ 0.0007694100000000, 0.0004731100000000, -0.0000246700000000 ] - [ 0.0007460500000000, 0.0004956100000000, 0.0000000000000000 ] - [ -0.0005183300000000, -0.0002628800000000, 0.0000000000000000 ] - [ -0.0005109300000000, -0.0002996800000000, 0.0000000000000000 ] - [ 0.0007521600000000, 0.0013337400000000, 0.0000000000000000 ] - [ -0.0003658700000000, -0.0001733000000000, 0.0001544000000000 ] - [ -0.0004623200000000, -0.0002475600000000, 0.0000124400000000 ] - [ -0.0004841200000000, -0.0002728100000000, -0.0000264000000000 ] - [ -0.0003502400000000, -0.0002835500000000, 0.0002821300000000 ] - [ -0.0003658700000000, -0.0001733000000000, -0.0001544000000000 ] - [ -0.0004623200000000, -0.0002475600000000, -0.0000124400000000 ] - [ -0.0004841200000000, -0.0002728100000000, 0.0000264000000000 ] - [ -0.0003502400000000, -0.0002835500000000, -0.0002821300000000 ] - [ -0.0009577500000000, 0.0002209600000000, 0.0000000000000000 ] - [ 0.0002383600000000, 0.0002308200000000, 0.0000000000000000 ] - [ 0.0000258600000000, -0.0001624600000000, 0.0000000000000000 ] - [ -0.0000201100000000, -0.0002645200000000, 0.0000000000000000 ] - [ 0.0000520000000000, 0.0001481800000000, -0.0000459500000000 ] - [ -0.0000507000000000, 0.0000920400000000, -0.0000808000000000 ] - [ 0.0000101700000000, -0.0000654100000000, -0.0000123600000000 ] - [ -0.0000039500000000, -0.0002562800000000, 0.0000928300000000 ] - [ 0.0000520000000000, 0.0001481800000000, 0.0000459500000000 ] - [ -0.0000507000000000, 0.0000920400000000, 0.0000808000000000 ] - [ 0.0000101700000000, -0.0000654100000000, 0.0000123600000000 ] - [ -0.0000039500000000, -0.0002562800000000, -0.0000928300000000 ] - [ 0.0001752500000000, 0.0011342400000000, 0.0015530600000000 ] - [ -0.0000124000000000, 0.0000259300000000, -0.0000074500000000 ] - [ 0.0001425600000000, -0.0000156600000000, -0.0000103800000000 ] - [ -0.0001512300000000, -0.0000165500000000, 0.0000079000000000 ] - [ 0.0000154600000000, 0.0001585000000000, 0.0000000000000000 ] - [ -0.0000118200000000, 0.0000467100000000, 0.0000000000000000 ] - [ 0.0001277900000000, -0.0000821800000000, 0.0000000000000000 ] - [ -0.0001111400000000, -0.0001030800000000, 0.0000000000000000 ] - [ 0.0001752500000000, 0.0011342400000000, -0.0015530600000000 ] - [ -0.0000124000000000, 0.0000259300000000, 0.0000074500000000 ] - [ 0.0001425600000000, -0.0000156600000000, 0.0000103800000000 ] - [ -0.0001512300000000, -0.0000165500000000, -0.0000079000000000 ]- atom: 25 displacement: [ 0.0050000000029975, -0.0086602540361138, 0.0000000000000000 ] forces: - [ 0.0012948800000000, -0.0187857700000000, 0.0116868600000000 ] - [ -0.0000334300000000, -0.0000228300000000, -0.0001321700000000 ] - [ -0.0003187000000000, 0.0000195900000000, -0.0002643100000000 ] - [ 0.0003323100000000, -0.0000261600000000, -0.0000360800000000 ] - [ -0.0001891700000000, 0.0005550600000000, 0.0016603200000000 ] - [ -0.0000008100000000, -0.0000058100000000, -0.0000250400000000 ] - [ -0.0001296000000000, 0.0001588200000000, -0.0003591500000000 ] - [ 0.0001253400000000, 0.0001351300000000, -0.0001690000000000 ] - [ 0.0000322300000000, 0.0005299900000000, 0.0012691800000000 ] - [ -0.0000442300000000, -0.0000154500000000, -0.0000452300000000 ] - [ -0.0001025800000000, 0.0001418000000000, -0.0003893700000000 ] - [ 0.0000855500000000, 0.0000826800000000, -0.0002272500000000 ] - [ 0.0012948800000000, -0.0187857700000000, -0.0116868600000000 ] - [ -0.0000334300000000, -0.0000228300000000, 0.0001321700000000 ] - [ -0.0003187000000000, 0.0000195900000000, 0.0002643100000000 ] - [ 0.0003323100000000, -0.0000261600000000, 0.0000360800000000 ] - [ 0.0000322300000000, 0.0005299900000000, -0.0012691800000000 ] - [ -0.0000442300000000, -0.0000154500000000, 0.0000452300000000 ] - [ -0.0001025800000000, 0.0001418000000000, 0.0003893700000000 ] - [ 0.0000855500000000, 0.0000826800000000, 0.0002272500000000 ] - [ -0.0001891700000000, 0.0005550600000000, -0.0016603200000000 ] - [ -0.0000008100000000, -0.0000058100000000, 0.0000250400000000 ] - [ -0.0001296000000000, 0.0001588200000000, 0.0003591500000000 ] - [ 0.0001253400000000, 0.0001351300000000, 0.0001690000000000 ] - [ -0.0082116600000000, 0.0506864800000000, 0.0000000000000000 ] - [ 0.0000859500000000, 0.0005471400000000, 0.0000000000000000 ] - [ -0.0000087800000000, 0.0005153100000000, 0.0000000000000000 ] - [ -0.0000041700000000, 0.0004905900000000, 0.0000000000000000 ] - [ 0.0000298800000000, -0.0000142500000000, -0.0000242000000000 ] - [ -0.0000002100000000, 0.0005597900000000, 0.0000052000000000 ] - [ -0.0000079500000000, 0.0005183200000000, -0.0000117400000000 ] - [ -0.0000144200000000, 0.0004922600000000, 0.0000095100000000 ] - [ 0.0000298800000000, -0.0000142500000000, 0.0000242000000000 ] - [ -0.0000002100000000, 0.0005597900000000, -0.0000052000000000 ] - [ -0.0000079500000000, 0.0005183200000000, 0.0000117400000000 ] - [ -0.0000144200000000, 0.0004922600000000, -0.0000095100000000 ] - [ -0.0004437900000000, 0.0002538700000000, -0.0000122500000000 ] - [ -0.0005489700000000, 0.0024992200000000, -0.0014372300000000 ] - [ -0.0005429600000000, 0.0002495100000000, -0.0000148700000000 ] - [ -0.0002511100000000, 0.0001494700000000, -0.0000666500000000 ] - [ -0.0004289500000000, 0.0002464300000000, 0.0000000000000000 ] - [ -0.0006118900000000, 0.0006041600000000, 0.0000000000000000 ] - [ -0.0004722500000000, 0.0002635200000000, 0.0000000000000000 ] - [ -0.0003102900000000, 0.0001034900000000, 0.0000000000000000 ] - [ -0.0004437900000000, 0.0002538700000000, 0.0000122500000000 ] - [ -0.0005489700000000, 0.0024992200000000, 0.0014372300000000 ] - [ -0.0005429600000000, 0.0002495100000000, 0.0000148700000000 ] - [ -0.0002511100000000, 0.0001494700000000, 0.0000666500000000 ] - [ 0.0017844500000000, -0.0018299600000000, 0.0000000000000000 ] - [ 0.0004815900000000, -0.0002923800000000, 0.0000000000000000 ] - [ 0.0023874900000000, -0.0028305800000000, 0.0000000000000000 ] - [ 0.0004462800000000, -0.0002331900000000, 0.0000000000000000 ] - [ 0.0007337600000000, -0.0004638800000000, -0.0000998200000000 ] - [ 0.0004609400000000, -0.0002798100000000, -0.0000060300000000 ] - [ 0.0005479600000000, -0.0001824100000000, -0.0001115500000000 ] - [ 0.0004393300000000, -0.0002530400000000, 0.0000157300000000 ] - [ 0.0007337600000000, -0.0004638800000000, 0.0000998200000000 ] - [ 0.0004609400000000, -0.0002798100000000, 0.0000060300000000 ] - [ 0.0005479600000000, -0.0001824100000000, 0.0001115500000000 ] - [ 0.0004393300000000, -0.0002530400000000, -0.0000157300000000 ] - [ -0.0000264000000000, -0.0005288700000000, -0.0000113800000000 ] - [ -0.0000165200000000, -0.0005505400000000, -0.0000487400000000 ] - [ 0.0000042800000000, -0.0005246700000000, -0.0000239500000000 ] - [ 0.0000348400000000, -0.0036794700000000, 0.0021678600000000 ] - [ 0.0000115800000000, -0.0005264800000000, 0.0000000000000000 ] - [ -0.0000110500000000, -0.0005589600000000, 0.0000000000000000 ] - [ 0.0000093800000000, -0.0005086500000000, 0.0000000000000000 ] - [ 0.0002079000000000, -0.0011922500000000, 0.0000000000000000 ] - [ -0.0000264000000000, -0.0005288700000000, 0.0000113800000000 ] - [ -0.0000165200000000, -0.0005505400000000, 0.0000487400000000 ] - [ 0.0000042800000000, -0.0005246700000000, 0.0000239500000000 ] - [ 0.0000348400000000, -0.0036794700000000, -0.0021678600000000 ] - [ 0.0027366100000000, -0.0009362700000000, 0.0033953600000000 ] - [ 0.0004995200000000, 0.0002877900000000, -0.0000301300000000 ] - [ 0.0005538700000000, 0.0002572500000000, -0.0000109400000000 ] - [ 0.0002649600000000, 0.0001242400000000, -0.0000772400000000 ] - [ 0.0006076400000000, 0.0003480400000000, 0.0000000000000000 ] - [ 0.0004365500000000, 0.0002538700000000, 0.0000000000000000 ] - [ 0.0005097500000000, 0.0002876800000000, 0.0000000000000000 ] - [ 0.0002877000000000, 0.0001480600000000, 0.0000000000000000 ] - [ 0.0027366100000000, -0.0009362700000000, -0.0033953600000000 ] - [ 0.0004995200000000, 0.0002877900000000, 0.0000301300000000 ] - [ 0.0005538700000000, 0.0002572500000000, 0.0000109400000000 ] - [ 0.0002649600000000, 0.0001242400000000, 0.0000772400000000 ] - [ -0.0017198700000000, -0.0010627200000000, 0.0000000000000000 ] - [ -0.0004919300000000, -0.0003253400000000, 0.0000000000000000 ] - [ -0.0004145700000000, -0.0002409000000000, 0.0000000000000000 ] - [ -0.0015933900000000, -0.0018185400000000, 0.0000000000000000 ] - [ -0.0006763100000000, -0.0004319200000000, -0.0000980500000000 ] - [ -0.0004745300000000, -0.0002966800000000, -0.0000178800000000 ] - [ -0.0004237000000000, -0.0002530900000000, 0.0000083400000000 ] - [ -0.0006167300000000, -0.0002720100000000, -0.0003219600000000 ] - [ -0.0006763100000000, -0.0004319200000000, 0.0000980500000000 ] - [ -0.0004745300000000, -0.0002966800000000, 0.0000178800000000 ] - [ -0.0004237000000000, -0.0002530900000000, -0.0000083400000000 ] - [ -0.0006167300000000, -0.0002720100000000, 0.0003219600000000 ] - [ 0.0009560500000000, -0.0001551600000000, 0.0000000000000000 ] - [ -0.0002295700000000, -0.0002306300000000, 0.0000000000000000 ] - [ 0.0000193700000000, 0.0001181800000000, 0.0000000000000000 ] - [ -0.0000272200000000, 0.0002553100000000, 0.0000000000000000 ] - [ -0.0000480300000000, -0.0000832200000000, 0.0000395700000000 ] - [ 0.0000376800000000, -0.0000672500000000, 0.0000709200000000 ] - [ 0.0000189300000000, 0.0000248600000000, 0.0000205000000000 ] - [ -0.0000218000000000, 0.0002167400000000, -0.0000953100000000 ] - [ -0.0000480300000000, -0.0000832200000000, -0.0000395700000000 ] - [ 0.0000376800000000, -0.0000672500000000, -0.0000709200000000 ] - [ 0.0000189300000000, 0.0000248600000000, -0.0000205000000000 ] - [ -0.0000218000000000, 0.0002167400000000, 0.0000953100000000 ] - [ -0.0001361600000000, -0.0010817300000000, -0.0015133800000000 ] - [ -0.0000264800000000, 0.0000106400000000, 0.0000040000000000 ] - [ -0.0001482100000000, 0.0000072600000000, 0.0000103000000000 ] - [ 0.0001672200000000, -0.0000369100000000, -0.0000159400000000 ] - [ 0.0000147600000000, -0.0000974700000000, 0.0000000000000000 ] - [ -0.0000214400000000, -0.0000019400000000, 0.0000000000000000 ] - [ -0.0001008600000000, 0.0000475900000000, 0.0000000000000000 ] - [ 0.0000969000000000, 0.0000247800000000, 0.0000000000000000 ] - [ -0.0001361600000000, -0.0010817300000000, 0.0015133800000000 ] - [ -0.0000264800000000, 0.0000106400000000, -0.0000040000000000 ] - [ -0.0001482100000000, 0.0000072600000000, -0.0000103000000000 ] - [ 0.0001672200000000, -0.0000369100000000, 0.0000159400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0085261500000000, 0.0080977600000000 ] - [ 0.0000000000000000, 0.0000171400000000, 0.0000324200000000 ] - [ -0.0000435300000000, -0.0000158400000000, 0.0000626500000000 ] - [ 0.0000435300000000, -0.0000158400000000, 0.0000626500000000 ] - [ 0.0000000000000000, 0.0006982000000000, 0.0002119600000000 ] - [ 0.0000000000000000, -0.0000128400000000, -0.0000199600000000 ] - [ 0.0000387600000000, -0.0000570100000000, -0.0000478100000000 ] - [ -0.0000387600000000, -0.0000570100000000, -0.0000478100000000 ] - [ 0.0000000000000000, -0.0006346200000000, -0.0003835100000000 ] - [ 0.0000000000000000, -0.0000059100000000, -0.0000044100000000 ] - [ -0.0000035900000000, 0.0000352900000000, -0.0000114700000000 ] - [ 0.0000035900000000, 0.0000352900000000, -0.0000114700000000 ] - [ 0.0000000000000000, 0.0082146700000000, 0.0079620700000000 ] - [ 0.0000000000000000, -0.0000156600000000, 0.0000395900000000 ] - [ 0.0000448000000000, 0.0000108800000000, 0.0000585800000000 ] - [ -0.0000448000000000, 0.0000108800000000, 0.0000585800000000 ] - [ 0.0000000000000000, 0.0006508600000000, -0.0004042300000000 ] - [ 0.0000000000000000, 0.0000061100000000, -0.0000233200000000 ] - [ 0.0000037200000000, -0.0000362300000000, -0.0000140100000000 ] - [ -0.0000037200000000, -0.0000362300000000, -0.0000140100000000 ] - [ 0.0000000000000000, -0.0007032800000000, 0.0001762700000000 ] - [ 0.0000000000000000, 0.0000117100000000, -0.0000210100000000 ] - [ -0.0000375400000000, 0.0000574900000000, -0.0000423300000000 ] - [ 0.0000375400000000, 0.0000574900000000, -0.0000423300000000 ] - [ 0.0000000000000000, 0.0009307000000000, -0.0441081400000000 ] - [ 0.0000000000000000, 0.0005798600000000, -0.0000380600000000 ] - [ -0.0000002700000000, 0.0005214200000000, -0.0000095200000000 ] - [ 0.0000002700000000, 0.0005214200000000, -0.0000095200000000 ] - [ 0.0000000000000000, 0.0005689300000000, 0.0002390200000000 ] - [ 0.0000000000000000, 0.0005774200000000, 0.0000070500000000 ] - [ 0.0000091500000000, 0.0005254200000000, 0.0000077300000000 ] - [ -0.0000091500000000, 0.0005254200000000, 0.0000077300000000 ] - [ 0.0000000000000000, 0.0005922100000000, 0.0002239100000000 ] - [ 0.0000000000000000, 0.0005945600000000, 0.0000081800000000 ] - [ -0.0000101600000000, 0.0005190500000000, 0.0000089300000000 ] - [ 0.0000101600000000, 0.0005190500000000, 0.0000089300000000 ] - [ -0.0004774100000000, 0.0002763900000000, -0.0000024300000000 ] - [ -0.0039102300000000, -0.0033460200000000, 0.0052077400000000 ] - [ -0.0004504500000000, 0.0002816500000000, 0.0000047100000000 ] - [ -0.0003863400000000, 0.0002306200000000, 0.0000061100000000 ] - [ -0.0005000900000000, 0.0002895600000000, 0.0000179200000000 ] - [ -0.0004915000000000, 0.0002836800000000, 0.0000470100000000 ] - [ -0.0004611600000000, 0.0002665700000000, 0.0000241300000000 ] - [ -0.0004627200000000, 0.0002679500000000, 0.0000858900000000 ] - [ -0.0005136100000000, 0.0002969900000000, 0.0000015900000000 ] - [ 0.0028521500000000, 0.0038427100000000, 0.0051261200000000 ] - [ -0.0004703500000000, 0.0002514600000000, 0.0000045900000000 ] - [ -0.0005348400000000, 0.0003031400000000, 0.0000061200000000 ] - [ 0.0004629400000000, -0.0002685300000000, -0.0002965800000000 ] - [ 0.0004597900000000, -0.0002658800000000, -0.0000361200000000 ] - [ 0.0004818300000000, -0.0002743300000000, -0.0007212700000000 ] - [ 0.0004937900000000, -0.0002853600000000, -0.0000265500000000 ] - [ 0.0003604500000000, -0.0002190200000000, 0.0000549200000000 ] - [ 0.0004594700000000, -0.0002744800000000, -0.0000017300000000 ] - [ 0.0001824900000000, -0.0003475300000000, 0.0000766100000000 ] - [ 0.0004883900000000, -0.0002832300000000, 0.0000014200000000 ] - [ 0.0005609400000000, -0.0003146200000000, 0.0000548200000000 ] - [ 0.0004622400000000, -0.0002585100000000, -0.0000011200000000 ] - [ 0.0007908900000000, -0.0002218300000000, 0.0000671300000000 ] - [ 0.0005091700000000, -0.0002931400000000, 0.0000026400000000 ] - [ 0.0000402700000000, -0.0004873800000000, 0.0000053700000000 ] - [ -0.0000402700000000, -0.0004873800000000, 0.0000053700000000 ] - [ 0.0000000000000000, -0.0005729900000000, -0.0000092200000000 ] - [ 0.0000000000000000, -0.0030778300000000, 0.0012791000000000 ] - [ -0.0000001800000000, -0.0005226200000000, 0.0000104700000000 ] - [ 0.0000001800000000, -0.0005226200000000, 0.0000104700000000 ] - [ 0.0000000000000000, -0.0005874700000000, 0.0000071200000000 ] - [ 0.0000000000000000, -0.0005746000000000, -0.0000235000000000 ] - [ -0.0000404000000000, -0.0005558300000000, 0.0000045800000000 ] - [ 0.0000404000000000, -0.0005558300000000, 0.0000045800000000 ] - [ 0.0000000000000000, -0.0005934600000000, -0.0000049700000000 ] - [ 0.0000000000000000, 0.0019036800000000, 0.0012854000000000 ] - [ 0.0039102300000000, -0.0033460200000000, 0.0052077400000000 ] - [ 0.0004774100000000, 0.0002763900000000, -0.0000024300000000 ] - [ 0.0004504500000000, 0.0002816500000000, 0.0000047100000000 ] - [ 0.0003863400000000, 0.0002306200000000, 0.0000061100000000 ] - [ 0.0004915000000000, 0.0002836800000000, 0.0000470100000000 ] - [ 0.0005000900000000, 0.0002895600000000, 0.0000179200000000 ] - [ 0.0004611600000000, 0.0002665700000000, 0.0000241300000000 ] - [ 0.0004627200000000, 0.0002679500000000, 0.0000858900000000 ] - [ -0.0028521500000000, 0.0038427100000000, 0.0051261200000000 ] - [ 0.0005136100000000, 0.0002969900000000, 0.0000015900000000 ] - [ 0.0004703500000000, 0.0002514600000000, 0.0000045900000000 ] - [ 0.0005348400000000, 0.0003031400000000, 0.0000061200000000 ] - [ -0.0004629400000000, -0.0002685300000000, -0.0002965800000000 ] - [ -0.0004597900000000, -0.0002658800000000, -0.0000361200000000 ] - [ -0.0004937900000000, -0.0002853600000000, -0.0000265500000000 ] - [ -0.0004818300000000, -0.0002743300000000, -0.0007212700000000 ] - [ -0.0003604500000000, -0.0002190200000000, 0.0000549200000000 ] - [ -0.0004594700000000, -0.0002744800000000, -0.0000017300000000 ] - [ -0.0004883900000000, -0.0002832300000000, 0.0000014200000000 ] - [ -0.0001824900000000, -0.0003475300000000, 0.0000766100000000 ] - [ -0.0005609400000000, -0.0003146200000000, 0.0000548200000000 ] - [ -0.0004622400000000, -0.0002585100000000, -0.0000011200000000 ] - [ -0.0005091700000000, -0.0002931400000000, 0.0000026400000000 ] - [ -0.0007908900000000, -0.0002218300000000, 0.0000671300000000 ] - [ 0.0000008600000000, -0.0000235800000000, 0.0001332600000000 ] - [ -0.0000008600000000, -0.0000235800000000, 0.0001332600000000 ] - [ 0.0000000000000000, 0.0000270400000000, 0.0000217400000000 ] - [ 0.0000000000000000, 0.0000246500000000, 0.0001735200000000 ] - [ -0.0000175000000000, -0.0000695900000000, -0.0000405700000000 ] - [ 0.0000175000000000, -0.0000695900000000, -0.0000405700000000 ] - [ 0.0000000000000000, 0.0000157800000000, -0.0000129200000000 ] - [ 0.0000000000000000, 0.0000661700000000, -0.0000992700000000 ] - [ 0.0000208300000000, 0.0000225200000000, -0.0000421900000000 ] - [ -0.0000208300000000, 0.0000225200000000, -0.0000421900000000 ] - [ 0.0000000000000000, 0.0000342000000000, -0.0000118000000000 ] - [ 0.0000000000000000, -0.0000183600000000, -0.0001006100000000 ] - [ 0.0000000000000000, 0.0027975400000000, 0.0029548200000000 ] - [ 0.0000000000000000, -0.0000227400000000, 0.0000058300000000 ] - [ -0.0000592700000000, 0.0000644400000000, 0.0000419100000000 ] - [ 0.0000592700000000, 0.0000644400000000, 0.0000419100000000 ] - [ 0.0000000000000000, -0.0000246400000000, -0.0000211300000000 ] - [ 0.0000000000000000, -0.0000249700000000, -0.0000090300000000 ] - [ 0.0000005800000000, 0.0000241600000000, -0.0000269000000000 ] - [ -0.0000005800000000, 0.0000241600000000, -0.0000269000000000 ] - [ 0.0000000000000000, -0.0027533000000000, 0.0028738900000000 ] - [ 0.0000000000000000, -0.0000295000000000, 0.0000067800000000 ] - [ 0.0000650500000000, -0.0000173600000000, 0.0000419800000000 ] - [ -0.0000650500000000, -0.0000173600000000, 0.0000419800000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002263400000000, 0.0004314800000000, -0.0000199600000000 ] - [ 0.0002212200000000, -0.0004357000000000, 0.0001555000000000 ] - [ 0.0000599300000000, 0.0000010300000000, -0.0000090500000000 ] - [ -0.0005260100000000, -0.0000007900000000, -0.0000588100000000 ] - [ -0.0000321600000000, 0.0000073100000000, -0.0002021300000000 ] - [ -0.0000299500000000, -0.0000073400000000, 0.0000744800000000 ] - [ -0.0000003500000000, -0.0000004300000000, 0.0000176500000000 ] - [ -0.0000439300000000, -0.0000006700000000, 0.0000357500000000 ] - [ 0.0002510800000000, 0.0000856900000000, -0.0002050600000000 ] - [ 0.0002451600000000, -0.0000835000000000, 0.0001754400000000 ] - [ -0.0000031700000000, -0.0000005000000000, -0.0000103900000000 ] - [ 0.0000994400000000, -0.0000027400000000, 0.0000202100000000 ] - [ 0.0002263400000000, 0.0004314800000000, 0.0000199600000000 ] - [ 0.0002212200000000, -0.0004357000000000, -0.0001555000000000 ] - [ 0.0000599300000000, 0.0000010300000000, 0.0000090500000000 ] - [ -0.0005260100000000, -0.0000007900000000, 0.0000588100000000 ] - [ 0.0002510800000000, 0.0000856900000000, 0.0002050600000000 ] - [ 0.0002451600000000, -0.0000835000000000, -0.0001754400000000 ] - [ -0.0000031700000000, -0.0000005000000000, 0.0000103900000000 ] - [ 0.0000994400000000, -0.0000027400000000, -0.0000202100000000 ] - [ -0.0000321600000000, 0.0000073100000000, 0.0002021300000000 ] - [ -0.0000299500000000, -0.0000073400000000, -0.0000744800000000 ] - [ -0.0000003500000000, -0.0000004300000000, -0.0000176500000000 ] - [ -0.0000439300000000, -0.0000006700000000, -0.0000357500000000 ] - [ 0.0006755300000000, -0.0000934700000000, 0.0000000000000000 ] - [ 0.0007551700000000, 0.0012730300000000, 0.0000000000000000 ] - [ -0.0000103000000000, 0.0005427200000000, 0.0000000000000000 ] - [ -0.0000275700000000, 0.0005280000000000, 0.0000000000000000 ] - [ -0.0000270900000000, 0.0006041900000000, 0.0000049800000000 ] - [ -0.0000074600000000, 0.0004746600000000, -0.0000524000000000 ] - [ -0.0000158200000000, 0.0005487800000000, 0.0000144600000000 ] - [ -0.0000133500000000, 0.0005695400000000, 0.0000173500000000 ] - [ -0.0000270900000000, 0.0006041900000000, -0.0000049800000000 ] - [ -0.0000074600000000, 0.0004746600000000, 0.0000524000000000 ] - [ -0.0000158200000000, 0.0005487800000000, -0.0000144600000000 ] - [ -0.0000133500000000, 0.0005695400000000, -0.0000173500000000 ] - [ 0.0004324200000000, -0.0004516900000000, 0.0024644600000000 ] - [ -0.0005945200000000, 0.0003211100000000, 0.0000764600000000 ] - [ -0.0004164400000000, 0.0002649500000000, -0.0000155500000000 ] - [ -0.0004630000000000, 0.0002631700000000, 0.0000043500000000 ] - [ -0.0003762500000000, 0.0001882400000000, 0.0000000000000000 ] - [ -0.0006375600000000, 0.0003618300000000, 0.0000000000000000 ] - [ -0.0005081900000000, 0.0002773400000000, 0.0000000000000000 ] - [ -0.0004529800000000, 0.0002684400000000, 0.0000000000000000 ] - [ 0.0004324200000000, -0.0004516900000000, -0.0024644600000000 ] - [ -0.0005945200000000, 0.0003211100000000, -0.0000764600000000 ] - [ -0.0004164400000000, 0.0002649500000000, 0.0000155500000000 ] - [ -0.0004630000000000, 0.0002631700000000, -0.0000043500000000 ] - [ 0.0003231600000000, -0.0002050400000000, 0.0000000000000000 ] - [ 0.0010936700000000, -0.0002638000000000, 0.0000000000000000 ] - [ 0.0005964600000000, 0.0001131300000000, 0.0000000000000000 ] - [ 0.0002575500000000, -0.0001520500000000, 0.0000000000000000 ] - [ 0.0003980100000000, -0.0002498200000000, 0.0000223700000000 ] - [ 0.0005710600000000, -0.0002991500000000, 0.0000454300000000 ] - [ 0.0005743900000000, -0.0003846500000000, 0.0000353400000000 ] - [ 0.0002292200000000, -0.0001288400000000, -0.0000667600000000 ] - [ 0.0003980100000000, -0.0002498200000000, -0.0000223700000000 ] - [ 0.0005710600000000, -0.0002991500000000, -0.0000454300000000 ] - [ 0.0005743900000000, -0.0003846500000000, -0.0000353400000000 ] - [ 0.0002292200000000, -0.0001288400000000, 0.0000667600000000 ] - [ -0.0003256100000000, -0.0005562000000000, -0.0000247700000000 ] - [ -0.0000265300000000, -0.0005521500000000, 0.0000003100000000 ] - [ -0.0000094600000000, -0.0003561100000000, -0.0000239800000000 ] - [ 0.0000094500000000, -0.0007241700000000, 0.0000752200000000 ] - [ -0.0000270300000000, -0.0005530500000000, 0.0000000000000000 ] - [ -0.0000094200000000, -0.0005578500000000, 0.0000000000000000 ] - [ -0.0000323500000000, -0.0004261800000000, 0.0000000000000000 ] - [ -0.0000112400000000, -0.0007007700000000, 0.0000000000000000 ] - [ -0.0003256100000000, -0.0005562000000000, 0.0000247700000000 ] - [ -0.0000265300000000, -0.0005521500000000, -0.0000003100000000 ] - [ -0.0000094600000000, -0.0003561100000000, 0.0000239800000000 ] - [ 0.0000094500000000, -0.0007241700000000, -0.0000752200000000 ] - [ 0.0013528400000000, 0.0009562400000000, -0.0023696100000000 ] - [ 0.0003539300000000, 0.0002272000000000, -0.0000268800000000 ] - [ 0.0004734900000000, 0.0003012800000000, -0.0000032700000000 ] - [ 0.0005424100000000, 0.0002902400000000, -0.0000218900000000 ] - [ 0.0006111400000000, 0.0003577800000000, 0.0000000000000000 ] - [ 0.0003454900000000, 0.0002061500000000, 0.0000000000000000 ] - [ 0.0004964400000000, 0.0003057500000000, 0.0000000000000000 ] - [ 0.0004500100000000, 0.0002776400000000, 0.0000000000000000 ] - [ 0.0013528400000000, 0.0009562400000000, 0.0023696100000000 ] - [ 0.0003539300000000, 0.0002272000000000, 0.0000268800000000 ] - [ 0.0004734900000000, 0.0003012800000000, 0.0000032700000000 ] - [ 0.0005424100000000, 0.0002902400000000, 0.0000218900000000 ] - [ 0.0001701700000000, -0.0002539900000000, 0.0000000000000000 ] - [ -0.0006055200000000, -0.0003571100000000, 0.0000000000000000 ] - [ -0.0004167700000000, -0.0007120400000000, 0.0000000000000000 ] - [ -0.0007683700000000, -0.0004166500000000, 0.0000000000000000 ] - [ -0.0004127500000000, -0.0002698900000000, -0.0000126100000000 ] - [ -0.0005317800000000, -0.0003105000000000, 0.0000042200000000 ] - [ -0.0003698700000000, -0.0001615100000000, -0.0000794500000000 ] - [ -0.0007134000000000, -0.0003943400000000, 0.0000225100000000 ] - [ -0.0004127500000000, -0.0002698900000000, 0.0000126100000000 ] - [ -0.0005317800000000, -0.0003105000000000, -0.0000042200000000 ] - [ -0.0003698700000000, -0.0001615100000000, 0.0000794500000000 ] - [ -0.0007134000000000, -0.0003943400000000, -0.0000225100000000 ] - [ -0.0057567000000000, -0.0001044100000000, 0.0000000000000000 ] - [ 0.0005939500000000, 0.0000029100000000, 0.0000000000000000 ] - [ -0.0000768600000000, -0.0002360000000000, 0.0000000000000000 ] - [ 0.0001802200000000, 0.0003778500000000, 0.0000000000000000 ] - [ -0.0004100700000000, -0.0001547900000000, -0.0000061200000000 ] - [ 0.0002983800000000, -0.0000096500000000, -0.0000059400000000 ] - [ -0.0001433500000000, -0.0000890800000000, -0.0000070900000000 ] - [ 0.0001197900000000, 0.0002591700000000, -0.0000041100000000 ] - [ -0.0004100700000000, -0.0001547900000000, 0.0000061200000000 ] - [ 0.0002983800000000, -0.0000096500000000, 0.0000059400000000 ] - [ -0.0001433500000000, -0.0000890800000000, 0.0000070900000000 ] - [ 0.0001197900000000, 0.0002591700000000, 0.0000041100000000 ] - [ 0.0000754300000000, -0.0004627100000000, -0.0002766200000000 ] - [ 0.0003364200000000, 0.0003023500000000, 0.0002736100000000 ] - [ -0.0004654700000000, 0.0000066600000000, -0.0000003700000000 ] - [ 0.0003099500000000, 0.0001500400000000, 0.0000008100000000 ] - [ -0.0001389300000000, -0.0002490600000000, 0.0000000000000000 ] - [ 0.0001174300000000, 0.0000847500000000, 0.0000000000000000 ] - [ -0.0003077200000000, 0.0000078200000000, 0.0000000000000000 ] - [ 0.0002997300000000, 0.0001517600000000, 0.0000000000000000 ] - [ 0.0000754300000000, -0.0004627100000000, 0.0002766200000000 ] - [ 0.0003364200000000, 0.0003023500000000, -0.0002736100000000 ] - [ -0.0004654700000000, 0.0000066600000000, 0.0000003700000000 ] - [ 0.0003099500000000, 0.0001500400000000, -0.0000008100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003621000000000, -0.0002090600000000, -0.0003172800000000 ] - [ 0.0003621000000000, -0.0002090600000000, -0.0003172800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000626800000000 ] - [ 0.0000000000000000, 0.0004181200000000, -0.0003172800000000 ] - [ -0.0000205900000000, -0.0000118900000000, 0.0000507000000000 ] - [ 0.0000205900000000, -0.0000118900000000, 0.0000507000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000366800000000 ] - [ 0.0000000000000000, 0.0000237800000000, 0.0000507000000000 ] - [ 0.0003260200000000, 0.0001882300000000, 0.0000942200000000 ] - [ -0.0003260200000000, 0.0001882300000000, 0.0000942200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000063000000000 ] - [ 0.0000000000000000, -0.0003764500000000, 0.0000942200000000 ] - [ 0.0003624200000000, 0.0002092400000000, -0.0003661600000000 ] - [ -0.0003624200000000, 0.0002092400000000, -0.0003661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000207800000000 ] - [ 0.0000000000000000, -0.0004184900000000, -0.0003661600000000 ] - [ -0.0003193500000000, -0.0001843700000000, 0.0000811000000000 ] - [ 0.0003193500000000, -0.0001843700000000, 0.0000811000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000194200000000 ] - [ 0.0000000000000000, 0.0003687500000000, 0.0000811000000000 ] - [ 0.0000216000000000, 0.0000124700000000, 0.0000392500000000 ] - [ -0.0000216000000000, 0.0000124700000000, 0.0000392500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000034500000000 ] - [ 0.0000000000000000, -0.0000249400000000, 0.0000392500000000 ] - [ 0.0000008600000000, 0.0005631300000000, 0.0001220200000000 ] - [ -0.0000008600000000, 0.0005631300000000, 0.0001220200000000 ] - [ 0.0000000000000000, 0.0005371100000000, -0.0000319600000000 ] - [ 0.0000000000000000, 0.0005614800000000, 0.0001600800000000 ] - [ 0.0000331200000000, 0.0006133900000000, -0.0000416300000000 ] - [ -0.0000331200000000, 0.0006133900000000, -0.0000416300000000 ] - [ 0.0000000000000000, 0.0005593500000000, -0.0000350200000000 ] - [ 0.0000000000000000, 0.0004433500000000, -0.0001012200000000 ] - [ -0.0000341500000000, 0.0004940000000000, -0.0000377600000000 ] - [ 0.0000341500000000, 0.0004940000000000, -0.0000377600000000 ] - [ 0.0000000000000000, 0.0005075700000000, -0.0000604700000000 ] - [ 0.0000000000000000, 0.0006656100000000, -0.0000989400000000 ] - [ 0.0010850000000000, -0.0006264200000000, 0.0029590400000000 ] - [ -0.0005025500000000, 0.0002602100000000, 0.0000442700000000 ] - [ -0.0004766200000000, 0.0003051100000000, 0.0000442700000000 ] - [ -0.0004820900000000, 0.0002783300000000, 0.0000377900000000 ] - [ -0.0004831600000000, 0.0002789500000000, -0.0000357000000000 ] - [ -0.0004824800000000, 0.0002789400000000, -0.0000413200000000 ] - [ -0.0004828100000000, 0.0002783700000000, -0.0000413200000000 ] - [ -0.0004525700000000, 0.0002612900000000, 0.0000124700000000 ] - [ -0.0019766900000000, 0.0011412400000000, 0.0028668900000000 ] - [ -0.0004654300000000, 0.0002993100000000, 0.0000323000000000 ] - [ -0.0004919300000000, 0.0002534200000000, 0.0000323000000000 ] - [ -0.0004563600000000, 0.0002634800000000, 0.0000471700000000 ] - [ 0.0004651600000000, -0.0002685600000000, -0.0000319600000000 ] - [ 0.0004872500000000, -0.0002823100000000, 0.0001220200000000 ] - [ 0.0004881100000000, -0.0002808200000000, 0.0001220200000000 ] - [ 0.0004862600000000, -0.0002807400000000, 0.0001600800000000 ] - [ 0.0004844100000000, -0.0002796700000000, -0.0000350200000000 ] - [ 0.0005146500000000, -0.0003353800000000, -0.0000416300000000 ] - [ 0.0005477700000000, -0.0002780100000000, -0.0000416300000000 ] - [ 0.0003839500000000, -0.0002216700000000, -0.0001012200000000 ] - [ 0.0004395700000000, -0.0002537800000000, -0.0000604700000000 ] - [ 0.0004448900000000, -0.0002174300000000, -0.0000377600000000 ] - [ 0.0004107400000000, -0.0002765700000000, -0.0000377600000000 ] - [ 0.0005764300000000, -0.0003328000000000, -0.0000989400000000 ] - [ 0.0000000000000000, 0.0012528500000000, 0.0029590400000000 ] - [ 0.0000000000000000, -0.0005566700000000, 0.0000377900000000 ] - [ 0.0000259300000000, -0.0005653300000000, 0.0000442700000000 ] - [ -0.0000259300000000, -0.0005653300000000, 0.0000442700000000 ] - [ 0.0000000000000000, -0.0005579000000000, -0.0000357000000000 ] - [ 0.0000000000000000, -0.0005225900000000, 0.0000124700000000 ] - [ -0.0000003200000000, -0.0005573100000000, -0.0000413200000000 ] - [ 0.0000003200000000, -0.0005573100000000, -0.0000413200000000 ] - [ 0.0000000000000000, -0.0022824900000000, 0.0028668900000000 ] - [ 0.0000000000000000, -0.0005269600000000, 0.0000471700000000 ] - [ -0.0000265000000000, -0.0005527300000000, 0.0000323000000000 ] - [ 0.0000265000000000, -0.0005527300000000, 0.0000323000000000 ] - [ -0.0010850000000000, -0.0006264200000000, 0.0029590400000000 ] - [ 0.0005025500000000, 0.0002602100000000, 0.0000442700000000 ] - [ 0.0004820900000000, 0.0002783300000000, 0.0000377900000000 ] - [ 0.0004766200000000, 0.0003051100000000, 0.0000442700000000 ] - [ 0.0004831600000000, 0.0002789500000000, -0.0000357000000000 ] - [ 0.0004824800000000, 0.0002789400000000, -0.0000413200000000 ] - [ 0.0004525700000000, 0.0002612900000000, 0.0000124700000000 ] - [ 0.0004828100000000, 0.0002783700000000, -0.0000413200000000 ] - [ 0.0019766900000000, 0.0011412400000000, 0.0028668900000000 ] - [ 0.0004654300000000, 0.0002993100000000, 0.0000323000000000 ] - [ 0.0004563600000000, 0.0002634800000000, 0.0000471700000000 ] - [ 0.0004919300000000, 0.0002534200000000, 0.0000323000000000 ] - [ -0.0004872500000000, -0.0002823100000000, 0.0001220200000000 ] - [ -0.0004651600000000, -0.0002685600000000, -0.0000319600000000 ] - [ -0.0004881100000000, -0.0002808200000000, 0.0001220200000000 ] - [ -0.0004862600000000, -0.0002807400000000, 0.0001600800000000 ] - [ -0.0005146500000000, -0.0003353800000000, -0.0000416300000000 ] - [ -0.0004844100000000, -0.0002796700000000, -0.0000350200000000 ] - [ -0.0005477700000000, -0.0002780100000000, -0.0000416300000000 ] - [ -0.0003839500000000, -0.0002216700000000, -0.0001012200000000 ] - [ -0.0004448900000000, -0.0002174300000000, -0.0000377600000000 ] - [ -0.0004395700000000, -0.0002537800000000, -0.0000604700000000 ] - [ -0.0004107400000000, -0.0002765700000000, -0.0000377600000000 ] - [ -0.0005764300000000, -0.0003328000000000, -0.0000989400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0174013200000000 ] - [ 0.0000000000000000, -0.0000235700000000, -0.0000119100000000 ] - [ 0.0000204100000000, 0.0000117900000000, -0.0000119100000000 ] - [ -0.0000204100000000, 0.0000117900000000, -0.0000119100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004276900000000 ] - [ 0.0000000000000000, -0.0000301700000000, -0.0000061500000000 ] - [ 0.0000261300000000, 0.0000150900000000, -0.0000061500000000 ] - [ -0.0000261300000000, 0.0000150900000000, -0.0000061500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004275600000000 ] - [ 0.0000000000000000, -0.0000174500000000, 0.0000041400000000 ] - [ 0.0000151200000000, 0.0000087300000000, 0.0000041400000000 ] - [ -0.0000151200000000, 0.0000087300000000, 0.0000041400000000 ] - [ -0.0002567000000000, 0.0001482100000000, 0.0000234300000000 ] - [ 0.0002567000000000, 0.0001482100000000, 0.0000234300000000 ] - [ 0.0000000000000000, -0.0002964100000000, 0.0000234300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000254300000000 ] - [ 0.0000216000000000, -0.0000124700000000, 0.0000350100000000 ] - [ -0.0000216000000000, -0.0000124700000000, 0.0000350100000000 ] - [ 0.0000000000000000, 0.0000249400000000, 0.0000350100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000315000000000 ] - [ 0.0002965200000000, -0.0001712000000000, 0.0000339000000000 ] - [ -0.0002965200000000, -0.0001712000000000, 0.0000339000000000 ] - [ 0.0000000000000000, 0.0003424000000000, 0.0000339000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000311600000000 ]