# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71ef077b-4a7c-4ce7-8940-b3c179ef11f8/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 RbCaF3 / Pm-3m (221) / materials id 3654](https://mdr.nims.go.jp/datasets/97dad552-c428-4904-96b3-448fecb6361c) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 4.434499460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.434499460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.434499460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.225504593927721, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.225504593927721, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.225504593927721 ] # c*unit_cell: lattice: - [ 4.434499460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.434499460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.434499460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5supercell: lattice: - [ 13.303498379999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.303498379999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.303498379999999 ] # c points: - symbol: F # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 1 - symbol: F # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: Ca # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Ca # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 82 - symbol: Rb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 85.467800 reduced_to: 109born_effective_charge:- # 1 (F) - [ -0.965657030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.665466780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.965657030000000 ]- # 2 (F) - [ -0.965657030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.965657030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.665466780000000 ]- # 3 (F) - [ -1.665466780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.965657030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.965657030000000 ]- # 4 (Ca) - [ 2.372677630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.372677630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.372677630000000 ]- # 5 (Rb) - [ 1.224103220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.224103220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.224103220000000 ]dielectric_constant: - [ 2.197632370000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.197632370000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.197632370000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0125140700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012796300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013471600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003111900000000, 0.0000073900000000, 0.0000000000000000 ] - [ 0.0003069900000000, 0.0004793200000000, 0.0000000000000000 ] - [ 0.0003566200000000, -0.0004136100000000, 0.0000000000000000 ] - [ -0.0003111900000000, -0.0000073900000000, 0.0000000000000000 ] - [ 0.0003069900000000, -0.0004793200000000, 0.0000000000000000 ] - [ 0.0003566200000000, 0.0004136100000000, 0.0000000000000000 ] - [ -0.0008109200000000, 0.0000000000000000, -0.0000294300000000 ] - [ 0.0004771400000000, 0.0000000000000000, 0.0003884500000000 ] - [ 0.0005150500000000, 0.0000000000000000, -0.0004260600000000 ] - [ -0.0002649900000000, 0.0000314500000000, -0.0000254700000000 ] - [ 0.0001053000000000, 0.0001510500000000, 0.0000335800000000 ] - [ 0.0001597000000000, -0.0001003900000000, -0.0000877800000000 ] - [ -0.0002649900000000, -0.0000314500000000, -0.0000254700000000 ] - [ 0.0001053000000000, -0.0001510500000000, 0.0000335800000000 ] - [ 0.0001597000000000, 0.0001003900000000, -0.0000877800000000 ] - [ -0.0008109200000000, 0.0000000000000000, 0.0000294300000000 ] - [ 0.0004771400000000, 0.0000000000000000, -0.0003884500000000 ] - [ 0.0005150500000000, 0.0000000000000000, 0.0004260600000000 ] - [ -0.0002649900000000, 0.0000314500000000, 0.0000254700000000 ] - [ 0.0001053000000000, 0.0001510500000000, -0.0000335800000000 ] - [ 0.0001597000000000, -0.0001003900000000, 0.0000877800000000 ] - [ -0.0002649900000000, -0.0000314500000000, 0.0000254700000000 ] - [ 0.0001053000000000, -0.0001510500000000, -0.0000335800000000 ] - [ 0.0001597000000000, 0.0001003900000000, 0.0000877800000000 ] - [ -0.0017612400000000, -0.0000600500000000, -0.0000002100000000 ] - [ 0.0005484500000000, 0.0002954300000000, -0.0003808000000000 ] - [ 0.0006009600000000, -0.0003875700000000, 0.0003471200000000 ] - [ -0.0002762100000000, 0.0000000000000000, -0.0000166900000000 ] - [ 0.0001159500000000, 0.0000000000000000, -0.0000716800000000 ] - [ 0.0001574300000000, 0.0000000000000000, 0.0000529300000000 ] - [ -0.0017612400000000, 0.0000600500000000, -0.0000002100000000 ] - [ 0.0005484500000000, -0.0002954300000000, -0.0003808000000000 ] - [ 0.0006009600000000, 0.0003875700000000, 0.0003471200000000 ] - [ -0.0017612400000000, -0.0000600500000000, 0.0000002100000000 ] - [ 0.0005484500000000, 0.0002954300000000, 0.0003808000000000 ] - [ 0.0006009600000000, -0.0003875700000000, -0.0003471200000000 ] - [ -0.0002762100000000, 0.0000000000000000, 0.0000166900000000 ] - [ 0.0001159500000000, 0.0000000000000000, 0.0000716800000000 ] - [ 0.0001574300000000, 0.0000000000000000, -0.0000529300000000 ] - [ -0.0017612400000000, 0.0000600500000000, 0.0000002100000000 ] - [ 0.0005484500000000, -0.0002954300000000, 0.0003808000000000 ] - [ 0.0006009600000000, 0.0003875700000000, -0.0003471200000000 ] - [ -0.0002853300000000, -0.0000495900000000, 0.0000000000000000 ] - [ 0.0001166800000000, 0.0000037700000000, 0.0000000000000000 ] - [ 0.0001657800000000, -0.0001119600000000, 0.0000000000000000 ] - [ -0.0001783500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000591000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001182100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002853300000000, 0.0000495900000000, 0.0000000000000000 ] - [ 0.0001166800000000, -0.0000037700000000, 0.0000000000000000 ] - [ 0.0001657800000000, 0.0001119600000000, 0.0000000000000000 ] - [ 0.0015525100000000, -0.0039794000000000, 0.0000000000000000 ] - [ 0.0015840300000000, 0.0039160500000000, 0.0000000000000000 ] - [ 0.0011358100000000, -0.0000487200000000, 0.0000000000000000 ] - [ -0.0001665700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001339100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003060700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015525100000000, 0.0039794000000000, 0.0000000000000000 ] - [ 0.0015840300000000, -0.0039160500000000, 0.0000000000000000 ] - [ 0.0011358100000000, 0.0000487200000000, 0.0000000000000000 ] - [ -0.0002419600000000, -0.0003476800000000, -0.0003635300000000 ] - [ -0.0002121000000000, 0.0002551100000000, 0.0003104900000000 ] - [ 0.0004319700000000, -0.0000539900000000, -0.0000243900000000 ] - [ -0.0000985200000000, 0.0000000000000000, -0.0000739000000000 ] - [ -0.0000804900000000, 0.0000000000000000, 0.0000328400000000 ] - [ 0.0001781600000000, 0.0000000000000000, -0.0000294600000000 ] - [ -0.0002419600000000, 0.0003476800000000, -0.0003635300000000 ] - [ -0.0002121000000000, -0.0002551100000000, 0.0003104900000000 ] - [ 0.0004319700000000, 0.0000539900000000, -0.0000243900000000 ] - [ -0.0002419600000000, -0.0003476800000000, 0.0003635300000000 ] - [ -0.0002121000000000, 0.0002551100000000, -0.0003104900000000 ] - [ 0.0004319700000000, -0.0000539900000000, 0.0000243900000000 ] - [ -0.0000985200000000, 0.0000000000000000, 0.0000739000000000 ] - [ -0.0000804900000000, 0.0000000000000000, -0.0000328400000000 ] - [ 0.0001781600000000, 0.0000000000000000, 0.0000294600000000 ] - [ -0.0002419600000000, 0.0003476800000000, 0.0003635300000000 ] - [ -0.0002121000000000, -0.0002551100000000, -0.0003104900000000 ] - [ 0.0004319700000000, 0.0000539900000000, 0.0000243900000000 ] - [ 0.0068221700000000, -0.0001284400000000, 0.0000000000000000 ] - [ -0.0021956400000000, -0.0009541400000000, 0.0000000000000000 ] - [ -0.0021435600000000, 0.0008503300000000, 0.0000000000000000 ] - [ 0.0005038900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002707200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002254600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0068221700000000, 0.0001284400000000, 0.0000000000000000 ] - [ -0.0021956400000000, 0.0009541400000000, 0.0000000000000000 ] - [ -0.0021435600000000, -0.0008503300000000, 0.0000000000000000 ] - [ 0.0009518800000000, -0.0000485500000000, -0.0000197000000000 ] - [ -0.0005124200000000, -0.0004177900000000, -0.0004756300000000 ] - [ -0.0004641100000000, 0.0003153900000000, 0.0004251200000000 ] - [ 0.0002919700000000, 0.0000000000000000, -0.0000236800000000 ] - [ -0.0001711400000000, 0.0000000000000000, -0.0001097600000000 ] - [ -0.0001217500000000, 0.0000000000000000, 0.0000583800000000 ] - [ 0.0009518800000000, 0.0000485500000000, -0.0000197000000000 ] - [ -0.0005124200000000, 0.0004177900000000, -0.0004756300000000 ] - [ -0.0004641100000000, -0.0003153900000000, 0.0004251200000000 ] - [ 0.0009518800000000, -0.0000485500000000, 0.0000197000000000 ] - [ -0.0005124200000000, -0.0004177900000000, 0.0004756300000000 ] - [ -0.0004641100000000, 0.0003153900000000, -0.0004251200000000 ] - [ 0.0002919700000000, 0.0000000000000000, 0.0000236800000000 ] - [ -0.0001711400000000, 0.0000000000000000, 0.0001097600000000 ] - [ -0.0001217500000000, 0.0000000000000000, -0.0000583800000000 ] - [ 0.0009518800000000, 0.0000485500000000, 0.0000197000000000 ] - [ -0.0005124200000000, 0.0004177900000000, 0.0004756300000000 ] - [ -0.0004641100000000, -0.0003153900000000, -0.0004251200000000 ] - [ -0.0001378700000000, 0.0000000000000000, -0.0020826300000000 ] - [ -0.0000913100000000, 0.0000000000000000, 0.0020510900000000 ] - [ -0.0008051600000000, 0.0000000000000000, 0.0000006300000000 ] - [ 0.0001775800000000, 0.0003641100000000, -0.0002440100000000 ] - [ 0.0001820000000000, -0.0003648100000000, 0.0002430400000000 ] - [ -0.0003556200000000, -0.0000007800000000, 0.0000002600000000 ] - [ 0.0001775800000000, -0.0003641100000000, -0.0002440100000000 ] - [ 0.0001820000000000, 0.0003648100000000, 0.0002430400000000 ] - [ -0.0003556200000000, 0.0000007800000000, 0.0000002600000000 ] - [ -0.0001378700000000, 0.0000000000000000, 0.0020826300000000 ] - [ -0.0000913100000000, 0.0000000000000000, -0.0020510900000000 ] - [ -0.0008051600000000, 0.0000000000000000, -0.0000006300000000 ] - [ 0.0001775800000000, 0.0003641100000000, 0.0002440100000000 ] - [ 0.0001820000000000, -0.0003648100000000, -0.0002430400000000 ] - [ -0.0003556200000000, -0.0000007800000000, -0.0000002600000000 ] - [ 0.0001775800000000, -0.0003641100000000, 0.0002440100000000 ] - [ 0.0001820000000000, 0.0003648100000000, -0.0002430400000000 ] - [ -0.0003556200000000, 0.0000007800000000, -0.0000002600000000 ] - [ 0.0001749100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001761100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003494400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000906700000000, 0.0000755200000000, 0.0000000000000000 ] - [ 0.0000914600000000, -0.0000762700000000, 0.0000000000000000 ] - [ -0.0001833200000000, -0.0000005300000000, 0.0000000000000000 ] - [ 0.0000906700000000, -0.0000755200000000, 0.0000000000000000 ] - [ 0.0000914600000000, 0.0000762700000000, 0.0000000000000000 ] - [ -0.0001833200000000, 0.0000005300000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1027545600000000, 0.0000000000000000 ] - [ -0.0000326900000000, -0.0013608700000000, 0.0000000000000000 ] - [ 0.0000326900000000, -0.0013608700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0095736600000000, 0.0000000000000000 ] - [ 0.0004182000000000, 0.0007102100000000, 0.0000000000000000 ] - [ -0.0004182000000000, 0.0007102100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0093977600000000, 0.0000000000000000 ] - [ -0.0004633000000000, 0.0006515100000000, 0.0000000000000000 ] - [ 0.0004633000000000, 0.0006515100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013608700000000, -0.0000326900000000 ] - [ -0.0000221200000000, -0.0004185200000000, -0.0000221200000000 ] - [ 0.0000221200000000, -0.0004185200000000, -0.0000221200000000 ] - [ 0.0000000000000000, 0.0007102100000000, 0.0004182000000000 ] - [ 0.0001053200000000, 0.0002366500000000, 0.0001053200000000 ] - [ -0.0001053200000000, 0.0002366500000000, 0.0001053200000000 ] - [ 0.0000000000000000, 0.0006515100000000, -0.0004633000000000 ] - [ -0.0001584000000000, 0.0001894200000000, -0.0001584000000000 ] - [ 0.0001584000000000, 0.0001894200000000, -0.0001584000000000 ] - [ 0.0000000000000000, -0.0013608700000000, 0.0000326900000000 ] - [ -0.0000221200000000, -0.0004185200000000, 0.0000221200000000 ] - [ 0.0000221200000000, -0.0004185200000000, 0.0000221200000000 ] - [ 0.0000000000000000, 0.0007102100000000, -0.0004182000000000 ] - [ 0.0001053200000000, 0.0002366500000000, -0.0001053200000000 ] - [ -0.0001053200000000, 0.0002366500000000, -0.0001053200000000 ] - [ 0.0000000000000000, 0.0006515100000000, 0.0004633000000000 ] - [ -0.0001584000000000, 0.0001894200000000, 0.0001584000000000 ] - [ 0.0001584000000000, 0.0001894200000000, 0.0001584000000000 ] - [ 0.0000000000000000, 0.0014906500000000, -0.0064497500000000 ] - [ 0.0003337300000000, -0.0002917300000000, -0.0004780500000000 ] - [ -0.0003337300000000, -0.0002917300000000, -0.0004780500000000 ] - [ 0.0000000000000000, 0.0011597200000000, -0.0000262600000000 ] - [ -0.0000186200000000, 0.0004617600000000, -0.0000108000000000 ] - [ 0.0000186200000000, 0.0004617600000000, -0.0000108000000000 ] - [ 0.0000000000000000, 0.0016229900000000, 0.0063666200000000 ] - [ -0.0003884200000000, -0.0001909400000000, 0.0004443200000000 ] - [ 0.0003884200000000, -0.0001909400000000, 0.0004443200000000 ] - [ 0.0000000000000000, 0.0014906500000000, 0.0064497500000000 ] - [ 0.0003337300000000, -0.0002917300000000, 0.0004780500000000 ] - [ -0.0003337300000000, -0.0002917300000000, 0.0004780500000000 ] - [ 0.0000000000000000, 0.0011597200000000, 0.0000262600000000 ] - [ -0.0000186200000000, 0.0004617600000000, 0.0000108000000000 ] - [ 0.0000186200000000, 0.0004617600000000, 0.0000108000000000 ] - [ 0.0000000000000000, 0.0016229900000000, -0.0063666200000000 ] - [ -0.0003884200000000, -0.0001909400000000, -0.0004443200000000 ] - [ 0.0003884200000000, -0.0001909400000000, -0.0004443200000000 ] - [ 0.0000000000000000, -0.0002181500000000, 0.0000000000000000 ] - [ 0.0000463000000000, -0.0001529300000000, 0.0000000000000000 ] - [ -0.0000463000000000, -0.0001529300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003411500000000, 0.0000000000000000 ] - [ -0.0000297000000000, 0.0001957000000000, 0.0000000000000000 ] - [ 0.0000297000000000, 0.0001957000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001163700000000, 0.0000000000000000 ] - [ -0.0000960800000000, -0.0000425400000000, 0.0000000000000000 ] - [ 0.0000960800000000, -0.0000425400000000, 0.0000000000000000 ] - [ -0.0064497500000000, 0.0014906500000000, 0.0000000000000000 ] - [ 0.0064497500000000, 0.0014906500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002181500000000, 0.0000000000000000 ] - [ -0.0000262600000000, 0.0011597200000000, 0.0000000000000000 ] - [ 0.0000262600000000, 0.0011597200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003411500000000, 0.0000000000000000 ] - [ 0.0063666200000000, 0.0016229900000000, 0.0000000000000000 ] - [ -0.0063666200000000, 0.0016229900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001163700000000, 0.0000000000000000 ] - [ -0.0004780500000000, -0.0002917300000000, 0.0003337300000000 ] - [ 0.0004780500000000, -0.0002917300000000, 0.0003337300000000 ] - [ 0.0000000000000000, -0.0001529300000000, 0.0000463000000000 ] - [ -0.0000108000000000, 0.0004617600000000, -0.0000186200000000 ] - [ 0.0000108000000000, 0.0004617600000000, -0.0000186200000000 ] - [ 0.0000000000000000, 0.0001957000000000, -0.0000297000000000 ] - [ 0.0004443200000000, -0.0001909400000000, -0.0003884200000000 ] - [ -0.0004443200000000, -0.0001909400000000, -0.0003884200000000 ] - [ 0.0000000000000000, -0.0000425400000000, -0.0000960800000000 ] - [ -0.0004780500000000, -0.0002917300000000, -0.0003337300000000 ] - [ 0.0004780500000000, -0.0002917300000000, -0.0003337300000000 ] - [ 0.0000000000000000, -0.0001529300000000, -0.0000463000000000 ] - [ -0.0000108000000000, 0.0004617600000000, 0.0000186200000000 ] - [ 0.0000108000000000, 0.0004617600000000, 0.0000186200000000 ] - [ 0.0000000000000000, 0.0001957000000000, 0.0000297000000000 ] - [ 0.0004443200000000, -0.0001909400000000, 0.0003884200000000 ] - [ -0.0004443200000000, -0.0001909400000000, 0.0003884200000000 ] - [ 0.0000000000000000, -0.0000425400000000, 0.0000960800000000 ] - [ 0.0000000000000000, 0.0357228000000000, 0.0000000000000000 ] - [ -0.0024195500000000, 0.0005669400000000, 0.0000000000000000 ] - [ 0.0024195500000000, 0.0005669400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0055031000000000, 0.0000000000000000 ] - [ -0.0000269200000000, -0.0012508500000000, 0.0000000000000000 ] - [ 0.0000269200000000, -0.0012508500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0333366800000000, 0.0000000000000000 ] - [ 0.0023672300000000, 0.0006508700000000, 0.0000000000000000 ] - [ -0.0023672300000000, 0.0006508700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005669400000000, -0.0024195500000000 ] - [ -0.0003297000000000, 0.0002678100000000, -0.0003297000000000 ] - [ 0.0003297000000000, 0.0002678100000000, -0.0003297000000000 ] - [ 0.0000000000000000, -0.0012508500000000, -0.0000269200000000 ] - [ -0.0000285500000000, -0.0006170400000000, -0.0000285500000000 ] - [ 0.0000285500000000, -0.0006170400000000, -0.0000285500000000 ] - [ 0.0000000000000000, 0.0006508700000000, 0.0023672300000000 ] - [ 0.0002820000000000, 0.0003590000000000, 0.0002820000000000 ] - [ -0.0002820000000000, 0.0003590000000000, 0.0002820000000000 ] - [ 0.0000000000000000, 0.0005669400000000, 0.0024195500000000 ] - [ -0.0003297000000000, 0.0002678100000000, 0.0003297000000000 ] - [ 0.0003297000000000, 0.0002678100000000, 0.0003297000000000 ] - [ 0.0000000000000000, -0.0012508500000000, 0.0000269200000000 ] - [ -0.0000285500000000, -0.0006170400000000, 0.0000285500000000 ] - [ 0.0000285500000000, -0.0006170400000000, 0.0000285500000000 ] - [ 0.0000000000000000, 0.0006508700000000, -0.0023672300000000 ] - [ 0.0002820000000000, 0.0003590000000000, -0.0002820000000000 ] - [ -0.0002820000000000, 0.0003590000000000, -0.0002820000000000 ] - [ -0.0000143700000000, 0.0029178800000000, -0.0000143700000000 ] - [ 0.0000143700000000, 0.0029178800000000, -0.0000143700000000 ] - [ 0.0000000000000000, 0.0004566100000000, 0.0000000400000000 ] - [ 0.0007787500000000, -0.0010397600000000, 0.0007787500000000 ] - [ -0.0007787500000000, -0.0010397600000000, 0.0007787500000000 ] - [ 0.0000000000000000, -0.0002272100000000, 0.0001179100000000 ] - [ -0.0007695700000000, -0.0010417800000000, -0.0007695700000000 ] - [ 0.0007695700000000, -0.0010417800000000, -0.0007695700000000 ] - [ 0.0000000000000000, -0.0002293500000000, -0.0001168800000000 ] - [ -0.0000143700000000, 0.0029178800000000, 0.0000143700000000 ] - [ 0.0000143700000000, 0.0029178800000000, 0.0000143700000000 ] - [ 0.0000000000000000, 0.0004566100000000, -0.0000000400000000 ] - [ 0.0007787500000000, -0.0010397600000000, -0.0007787500000000 ] - [ -0.0007787500000000, -0.0010397600000000, -0.0007787500000000 ] - [ 0.0000000000000000, -0.0002272100000000, -0.0001179100000000 ] - [ -0.0007695700000000, -0.0010417800000000, 0.0007695700000000 ] - [ 0.0007695700000000, -0.0010417800000000, 0.0007695700000000 ] - [ 0.0000000000000000, -0.0002293500000000, 0.0001168800000000 ] - [ 0.0000000400000000, 0.0004566100000000, 0.0000000000000000 ] - [ -0.0000000400000000, 0.0004566100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002253800000000, 0.0000000000000000 ] - [ 0.0001179100000000, -0.0002272100000000, 0.0000000000000000 ] - [ -0.0001179100000000, -0.0002272100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001118300000000, 0.0000000000000000 ] - [ -0.0001168800000000, -0.0002293500000000, 0.0000000000000000 ] - [ 0.0001168800000000, -0.0002293500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001131100000000, 0.0000000000000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0068143600000000, 0.0000714500000000, 0.0000000000000000 ] - [ -0.0021960500000000, 0.0023829900000000, 0.0000000000000000 ] - [ -0.0021351200000000, -0.0023987900000000, 0.0000000000000000 ] - [ 0.0068143600000000, -0.0000714500000000, 0.0000000000000000 ] - [ -0.0021960500000000, -0.0023829900000000, 0.0000000000000000 ] - [ -0.0021351200000000, 0.0023987900000000, 0.0000000000000000 ] - [ 0.0005024700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002708800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002241900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009517000000000, -0.0000204000000000, -0.0000243400000000 ] - [ -0.0005104900000000, 0.0002976500000000, -0.0004711800000000 ] - [ -0.0004656200000000, -0.0003212300000000, 0.0004215600000000 ] - [ 0.0009517000000000, 0.0000204000000000, -0.0000243400000000 ] - [ -0.0005104900000000, -0.0002976500000000, -0.0004711800000000 ] - [ -0.0004656200000000, 0.0003212300000000, 0.0004215600000000 ] - [ 0.0002883600000000, 0.0000000000000000, -0.0000241500000000 ] - [ -0.0001707900000000, 0.0000000000000000, -0.0001124900000000 ] - [ -0.0001182400000000, 0.0000000000000000, 0.0000579300000000 ] - [ 0.0009517000000000, -0.0000204000000000, 0.0000243400000000 ] - [ -0.0005104900000000, 0.0002976500000000, 0.0004711800000000 ] - [ -0.0004656200000000, -0.0003212300000000, -0.0004215600000000 ] - [ 0.0009517000000000, 0.0000204000000000, 0.0000243400000000 ] - [ -0.0005104900000000, -0.0002976500000000, 0.0004711800000000 ] - [ -0.0004656200000000, 0.0003212300000000, -0.0004215600000000 ] - [ 0.0002883600000000, 0.0000000000000000, 0.0000241500000000 ] - [ -0.0001707900000000, 0.0000000000000000, 0.0001124900000000 ] - [ -0.0001182400000000, 0.0000000000000000, -0.0000579300000000 ] - [ 0.0068143600000000, 0.0000000000000000, 0.0000714500000000 ] - [ -0.0021960500000000, 0.0000000000000000, 0.0023829900000000 ] - [ -0.0021351200000000, 0.0000000000000000, -0.0023987900000000 ] - [ 0.0009517000000000, -0.0000243400000000, -0.0000204000000000 ] - [ -0.0005104900000000, -0.0004711800000000, 0.0002976500000000 ] - [ -0.0004656200000000, 0.0004215600000000, -0.0003212300000000 ] - [ 0.0009517000000000, 0.0000243400000000, -0.0000204000000000 ] - [ -0.0005104900000000, 0.0004711800000000, 0.0002976500000000 ] - [ -0.0004656200000000, -0.0004215600000000, -0.0003212300000000 ] - [ 0.0068143600000000, 0.0000000000000000, -0.0000714500000000 ] - [ -0.0021960500000000, 0.0000000000000000, -0.0023829900000000 ] - [ -0.0021351200000000, 0.0000000000000000, 0.0023987900000000 ] - [ 0.0009517000000000, -0.0000243400000000, 0.0000204000000000 ] - [ -0.0005104900000000, -0.0004711800000000, -0.0002976500000000 ] - [ -0.0004656200000000, 0.0004215600000000, 0.0003212300000000 ] - [ 0.0009517000000000, 0.0000243400000000, 0.0000204000000000 ] - [ -0.0005104900000000, 0.0004711800000000, -0.0002976500000000 ] - [ -0.0004656200000000, -0.0004215600000000, 0.0003212300000000 ] - [ 0.0005024700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002708800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0002241900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002883600000000, -0.0000241500000000, 0.0000000000000000 ] - [ -0.0001707900000000, -0.0001124900000000, 0.0000000000000000 ] - [ -0.0001182400000000, 0.0000579300000000, 0.0000000000000000 ] - [ 0.0002883600000000, 0.0000241500000000, 0.0000000000000000 ] - [ -0.0001707900000000, 0.0001124900000000, 0.0000000000000000 ] - [ -0.0001182400000000, -0.0000579300000000, 0.0000000000000000 ] - [ 0.0332564300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0358387800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0055361700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006028600000000, 0.0008720200000000, 0.0000000000000000 ] - [ 0.0006492000000000, -0.0009255700000000, 0.0000000000000000 ] - [ -0.0012857200000000, -0.0000264000000000, 0.0000000000000000 ] - [ 0.0006028600000000, -0.0008720200000000, 0.0000000000000000 ] - [ 0.0006492000000000, 0.0009255700000000, 0.0000000000000000 ] - [ -0.0012857200000000, 0.0000264000000000, 0.0000000000000000 ] - [ 0.0006028600000000, 0.0000000000000000, 0.0008720200000000 ] - [ 0.0006492000000000, 0.0000000000000000, -0.0009255700000000 ] - [ -0.0012857200000000, 0.0000000000000000, -0.0000264000000000 ] - [ 0.0003122100000000, 0.0003443500000000, 0.0003443500000000 ] - [ 0.0003414200000000, -0.0003922100000000, -0.0003922100000000 ] - [ -0.0006442800000000, -0.0000276100000000, -0.0000276100000000 ] - [ 0.0003122100000000, -0.0003443500000000, 0.0003443500000000 ] - [ 0.0003414200000000, 0.0003922100000000, -0.0003922100000000 ] - [ -0.0006442800000000, 0.0000276100000000, -0.0000276100000000 ] - [ 0.0006028600000000, 0.0000000000000000, -0.0008720200000000 ] - [ 0.0006492000000000, 0.0000000000000000, 0.0009255700000000 ] - [ -0.0012857200000000, 0.0000000000000000, 0.0000264000000000 ] - [ 0.0003122100000000, 0.0003443500000000, -0.0003443500000000 ] - [ 0.0003414200000000, -0.0003922100000000, 0.0003922100000000 ] - [ -0.0006442800000000, -0.0000276100000000, 0.0000276100000000 ] - [ 0.0003122100000000, -0.0003443500000000, -0.0003443500000000 ] - [ 0.0003414200000000, 0.0003922100000000, 0.0003922100000000 ] - [ -0.0006442800000000, 0.0000276100000000, 0.0000276100000000 ] - [ -0.1104666100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0138357600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0137948900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0025168300000000, -0.0000458200000000, 0.0000000000000000 ] - [ 0.0011677700000000, 0.0016107000000000, 0.0000000000000000 ] - [ 0.0012222600000000, -0.0016494000000000, 0.0000000000000000 ] - [ -0.0025168300000000, 0.0000458200000000, 0.0000000000000000 ] - [ 0.0011677700000000, -0.0016107000000000, 0.0000000000000000 ] - [ 0.0012222600000000, 0.0016494000000000, 0.0000000000000000 ] - [ -0.0025168300000000, 0.0000000000000000, -0.0000458200000000 ] - [ 0.0011677700000000, 0.0000000000000000, 0.0016107000000000 ] - [ 0.0012222600000000, 0.0000000000000000, -0.0016494000000000 ] - [ -0.0012949500000000, -0.0000257800000000, -0.0000257800000000 ] - [ 0.0006275900000000, 0.0004120000000000, 0.0004120000000000 ] - [ 0.0006800000000000, -0.0004598200000000, -0.0004598200000000 ] - [ -0.0012949500000000, 0.0000257800000000, -0.0000257800000000 ] - [ 0.0006275900000000, -0.0004120000000000, 0.0004120000000000 ] - [ 0.0006800000000000, 0.0004598200000000, -0.0004598200000000 ] - [ -0.0025168300000000, 0.0000000000000000, 0.0000458200000000 ] - [ 0.0011677700000000, 0.0000000000000000, -0.0016107000000000 ] - [ 0.0012222600000000, 0.0000000000000000, 0.0016494000000000 ] - [ -0.0012949500000000, -0.0000257800000000, 0.0000257800000000 ] - [ 0.0006275900000000, 0.0004120000000000, -0.0004120000000000 ] - [ 0.0006800000000000, -0.0004598200000000, 0.0004598200000000 ] - [ -0.0012949500000000, 0.0000257800000000, 0.0000257800000000 ] - [ 0.0006275900000000, -0.0004120000000000, -0.0004120000000000 ] - [ 0.0006800000000000, 0.0004598200000000, 0.0004598200000000 ] - [ 0.0004927300000000, 0.0037495500000000, 0.0037495500000000 ] - [ 0.0004698700000000, -0.0037662400000000, -0.0037662400000000 ] - [ 0.0015591600000000, -0.0000017900000000, -0.0000017900000000 ] - [ 0.0004927300000000, -0.0037495500000000, 0.0037495500000000 ] - [ 0.0004698700000000, 0.0037662400000000, -0.0037662400000000 ] - [ 0.0015591600000000, 0.0000017900000000, -0.0000017900000000 ] - [ -0.0002849800000000, 0.0000000000000000, 0.0001376900000000 ] - [ -0.0002896000000000, 0.0000000000000000, -0.0001366800000000 ] - [ 0.0005734200000000, 0.0000000000000000, -0.0000005000000000 ] - [ 0.0004927300000000, 0.0037495500000000, -0.0037495500000000 ] - [ 0.0004698700000000, -0.0037662400000000, 0.0037662400000000 ] - [ 0.0015591600000000, -0.0000017900000000, 0.0000017900000000 ] - [ 0.0004927300000000, -0.0037495500000000, -0.0037495500000000 ] - [ 0.0004698700000000, 0.0037662400000000, 0.0037662400000000 ] - [ 0.0015591600000000, 0.0000017900000000, 0.0000017900000000 ] - [ -0.0002849800000000, 0.0000000000000000, -0.0001376900000000 ] - [ -0.0002896000000000, 0.0000000000000000, 0.0001366800000000 ] - [ 0.0005734200000000, 0.0000000000000000, 0.0000005000000000 ] - [ -0.0002849800000000, 0.0001376900000000, 0.0000000000000000 ] - [ -0.0002896000000000, -0.0001366800000000, 0.0000000000000000 ] - [ 0.0005734200000000, -0.0000005000000000, 0.0000000000000000 ] - [ -0.0002849800000000, -0.0001376900000000, 0.0000000000000000 ] - [ -0.0002896000000000, 0.0001366800000000, 0.0000000000000000 ] - [ 0.0005734200000000, 0.0000005000000000, 0.0000000000000000 ] - [ -0.0001678300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001702000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003367700000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001459200000000, 0.0000000000000000, -0.0021065200000000 ] - [ -0.0008016500000000, 0.0000000000000000, -0.0000236100000000 ] - [ -0.0000858300000000, 0.0000000000000000, 0.0020256800000000 ] - [ 0.0001315300000000, -0.0007467100000000, -0.0002923100000000 ] - [ -0.0003534400000000, 0.0000371800000000, -0.0000586600000000 ] - [ 0.0002272300000000, 0.0008001000000000, 0.0001944000000000 ] - [ 0.0001315300000000, 0.0007467100000000, -0.0002923100000000 ] - [ -0.0003534400000000, -0.0000371800000000, -0.0000586600000000 ] - [ 0.0002272300000000, -0.0008001000000000, 0.0001944000000000 ] - [ 0.0001537100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003468200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001958100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000324900000000, -0.0000784100000000, 0.0000000000000000 ] - [ -0.0001819100000000, 0.0000010100000000, 0.0000000000000000 ] - [ 0.0001493400000000, 0.0001553000000000, 0.0000000000000000 ] - [ 0.0000324900000000, 0.0000784100000000, 0.0000000000000000 ] - [ -0.0001819100000000, -0.0000010100000000, 0.0000000000000000 ] - [ 0.0001493400000000, -0.0001553000000000, 0.0000000000000000 ] - [ -0.0001459200000000, 0.0000000000000000, 0.0021065200000000 ] - [ -0.0008016500000000, 0.0000000000000000, 0.0000236100000000 ] - [ -0.0000858300000000, 0.0000000000000000, -0.0020256800000000 ] - [ 0.0001315300000000, -0.0007467100000000, 0.0002923100000000 ] - [ -0.0003534400000000, 0.0000371800000000, 0.0000586600000000 ] - [ 0.0002272300000000, 0.0008001000000000, -0.0001944000000000 ] - [ 0.0001315300000000, 0.0007467100000000, 0.0002923100000000 ] - [ -0.0003534400000000, -0.0000371800000000, 0.0000586600000000 ] - [ 0.0002272300000000, -0.0008001000000000, -0.0001944000000000 ] - [ -0.0001459200000000, -0.0021065200000000, 0.0000000000000000 ] - [ -0.0008016500000000, -0.0000236100000000, 0.0000000000000000 ] - [ -0.0000858300000000, 0.0020256800000000, 0.0000000000000000 ] - [ 0.0001537100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003468200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001958100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001459200000000, 0.0021065200000000, 0.0000000000000000 ] - [ -0.0008016500000000, 0.0000236100000000, 0.0000000000000000 ] - [ -0.0000858300000000, -0.0020256800000000, 0.0000000000000000 ] - [ 0.0001315300000000, -0.0002923100000000, -0.0007467100000000 ] - [ -0.0003534400000000, -0.0000586600000000, 0.0000371800000000 ] - [ 0.0002272300000000, 0.0001944000000000, 0.0008001000000000 ] - [ 0.0000324900000000, 0.0000000000000000, -0.0000784100000000 ] - [ -0.0001819100000000, 0.0000000000000000, 0.0000010100000000 ] - [ 0.0001493400000000, 0.0000000000000000, 0.0001553000000000 ] - [ 0.0001315300000000, 0.0002923100000000, -0.0007467100000000 ] - [ -0.0003534400000000, 0.0000586600000000, 0.0000371800000000 ] - [ 0.0002272300000000, -0.0001944000000000, 0.0008001000000000 ] - [ 0.0001315300000000, -0.0002923100000000, 0.0007467100000000 ] - [ -0.0003534400000000, -0.0000586600000000, -0.0000371800000000 ] - [ 0.0002272300000000, 0.0001944000000000, -0.0008001000000000 ] - [ 0.0000324900000000, 0.0000000000000000, 0.0000784100000000 ] - [ -0.0001819100000000, 0.0000000000000000, -0.0000010100000000 ] - [ 0.0001493400000000, 0.0000000000000000, -0.0001553000000000 ] - [ 0.0001315300000000, 0.0002923100000000, 0.0007467100000000 ] - [ -0.0003534400000000, 0.0000586600000000, -0.0000371800000000 ] - [ 0.0002272300000000, -0.0001944000000000, -0.0008001000000000 ] - [ 0.0029154800000000, -0.0000526200000000, -0.0000526200000000 ] - [ -0.0010117400000000, -0.0004142200000000, -0.0004142200000000 ] - [ -0.0010676500000000, 0.0003138500000000, 0.0003138500000000 ] - [ 0.0004551900000000, 0.0000000000000000, -0.0000212900000000 ] - [ -0.0001897600000000, 0.0000000000000000, -0.0001338700000000 ] - [ -0.0002657700000000, 0.0000000000000000, 0.0000169500000000 ] - [ 0.0029154800000000, 0.0000526200000000, -0.0000526200000000 ] - [ -0.0010117400000000, 0.0004142200000000, -0.0004142200000000 ] - [ -0.0010676500000000, -0.0003138500000000, 0.0003138500000000 ] - [ 0.0004551900000000, -0.0000212900000000, 0.0000000000000000 ] - [ -0.0001897600000000, -0.0001338700000000, 0.0000000000000000 ] - [ -0.0002657700000000, 0.0000169500000000, 0.0000000000000000 ] - [ 0.0002258500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001124900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001130800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004551900000000, 0.0000212900000000, 0.0000000000000000 ] - [ -0.0001897600000000, 0.0001338700000000, 0.0000000000000000 ] - [ -0.0002657700000000, -0.0000169500000000, 0.0000000000000000 ] - [ 0.0029154800000000, -0.0000526200000000, 0.0000526200000000 ] - [ -0.0010117400000000, -0.0004142200000000, 0.0004142200000000 ] - [ -0.0010676500000000, 0.0003138500000000, -0.0003138500000000 ] - [ 0.0004551900000000, 0.0000000000000000, 0.0000212900000000 ] - [ -0.0001897600000000, 0.0000000000000000, 0.0001338700000000 ] - [ -0.0002657700000000, 0.0000000000000000, -0.0000169500000000 ] - [ 0.0029154800000000, 0.0000526200000000, 0.0000526200000000 ] - [ -0.0010117400000000, 0.0004142200000000, 0.0004142200000000 ] - [ -0.0010676500000000, -0.0003138500000000, -0.0003138500000000 ] - [ 0.0004282200000000, 0.0037180700000000, 0.0037180700000000 ] - [ 0.0015548800000000, -0.0000482700000000, -0.0000482700000000 ] - [ 0.0005392400000000, -0.0037948500000000, -0.0037948500000000 ] - [ -0.0003364500000000, 0.0000000000000000, 0.0000862100000000 ] - [ 0.0005708900000000, 0.0000000000000000, -0.0000556100000000 ] - [ -0.0002345500000000, 0.0000000000000000, -0.0001868100000000 ] - [ 0.0004282200000000, -0.0037180700000000, 0.0037180700000000 ] - [ 0.0015548800000000, 0.0000482700000000, -0.0000482700000000 ] - [ 0.0005392400000000, 0.0037948500000000, -0.0037948500000000 ] - [ -0.0003364500000000, 0.0000862100000000, 0.0000000000000000 ] - [ 0.0005708900000000, -0.0000556100000000, 0.0000000000000000 ] - [ -0.0002345500000000, -0.0001868100000000, 0.0000000000000000 ] - [ -0.0002214700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003360800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0001135000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003364500000000, -0.0000862100000000, 0.0000000000000000 ] - [ 0.0005708900000000, 0.0000556100000000, 0.0000000000000000 ] - [ -0.0002345500000000, 0.0001868100000000, 0.0000000000000000 ] - [ 0.0004282200000000, 0.0037180700000000, -0.0037180700000000 ] - [ 0.0015548800000000, -0.0000482700000000, 0.0000482700000000 ] - [ 0.0005392400000000, -0.0037948500000000, 0.0037948500000000 ] - [ -0.0003364500000000, 0.0000000000000000, -0.0000862100000000 ] - [ 0.0005708900000000, 0.0000000000000000, 0.0000556100000000 ] - [ -0.0002345500000000, 0.0000000000000000, 0.0001868100000000 ] - [ 0.0004282200000000, -0.0037180700000000, -0.0037180700000000 ] - [ 0.0015548800000000, 0.0000482700000000, 0.0000482700000000 ] - [ 0.0005392400000000, 0.0037948500000000, 0.0037948500000000 ] - [ -0.0145101700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028268300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0028058400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0011696200000000, -0.0000036500000000, 0.0000000000000000 ] - [ 0.0005243500000000, 0.0004484600000000, 0.0000000000000000 ] - [ 0.0005255800000000, -0.0004478300000000, 0.0000000000000000 ] - [ -0.0011696200000000, 0.0000036500000000, 0.0000000000000000 ] - [ 0.0005243500000000, -0.0004484600000000, 0.0000000000000000 ] - [ 0.0005255800000000, 0.0004478300000000, 0.0000000000000000 ] - [ -0.0011696200000000, 0.0000000000000000, -0.0000036500000000 ] - [ 0.0005243500000000, 0.0000000000000000, 0.0004484600000000 ] - [ 0.0005255800000000, 0.0000000000000000, -0.0004478300000000 ] - [ -0.0003871100000000, -0.0000010200000000, -0.0000010200000000 ] - [ 0.0001940100000000, 0.0001281300000000, 0.0001281300000000 ] - [ 0.0001953100000000, -0.0001286100000000, -0.0001286100000000 ] - [ -0.0003871100000000, 0.0000010200000000, -0.0000010200000000 ] - [ 0.0001940100000000, -0.0001281300000000, 0.0001281300000000 ] - [ 0.0001953100000000, 0.0001286100000000, -0.0001286100000000 ] - [ -0.0011696200000000, 0.0000000000000000, 0.0000036500000000 ] - [ 0.0005243500000000, 0.0000000000000000, -0.0004484600000000 ] - [ 0.0005255800000000, 0.0000000000000000, 0.0004478300000000 ] - [ -0.0003871100000000, -0.0000010200000000, 0.0000010200000000 ] - [ 0.0001940100000000, 0.0001281300000000, -0.0001281300000000 ] - [ 0.0001953100000000, -0.0001286100000000, 0.0001286100000000 ] - [ -0.0003871100000000, 0.0000010200000000, 0.0000010200000000 ] - [ 0.0001940100000000, -0.0001281300000000, -0.0001281300000000 ] - [ 0.0001953100000000, 0.0001286100000000, 0.0001286100000000 ]