# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/95ac0425-9cd6-4e5e-8262-0398f545abc0/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 NdAlO3 / Pm-3m (221) / materials id 14254](https://mdr.nims.go.jp/datasets/e1471437-c212-4598-90ba-8e525b38d8bf) ## 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: - [ 3.734167190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.734167190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.734167190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Nd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reciprocal_lattice: # without 2pi - [ 0.267797329128158, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.267797329128158, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.267797329128158 ] # c*unit_cell: lattice: - [ 3.734167190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.734167190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.734167190000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Nd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 5supercell: lattice: - [ 11.202501569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.202501569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.202501569999999 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 28 - symbol: O # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 28 - symbol: O # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: Al # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 26.981539 reduced_to: 82 - symbol: Nd # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 144.242000 reduced_to: 109 - symbol: Nd # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 144.242000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -2.402469140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.456190360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.456190360000000 ]- # 2 (O) - [ -2.456190360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.456190360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.402469140000000 ]- # 3 (O) - [ -2.456190360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.402469140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.456190360000000 ]- # 4 (Al) - [ 2.856785340000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.856785340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.856785340000000 ]- # 5 (Nd) - [ 4.458064510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.458064510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.458064510000000 ]dielectric_constant: - [ 4.801946730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.801946730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.801946730000000 ]displacements:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0718217800000000, 0.0000000000000000 ] - [ -0.0000086300000000, -0.0030750500000000, 0.0000000000000000 ] - [ 0.0000086300000000, -0.0030750500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0038836500000000, 0.0000000000000000 ] - [ 0.0023168300000000, 0.0026933200000000, 0.0000000000000000 ] - [ -0.0023168300000000, 0.0026933200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0038808000000000, 0.0000000000000000 ] - [ -0.0023112000000000, 0.0026896600000000, 0.0000000000000000 ] - [ 0.0023112000000000, 0.0026896600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0027060400000000, -0.0000033800000000 ] - [ -0.0000066800000000, -0.0010264400000000, -0.0000081500000000 ] - [ 0.0000066800000000, -0.0010264400000000, -0.0000081500000000 ] - [ 0.0000000000000000, 0.0035045000000000, 0.0031550600000000 ] - [ 0.0003180900000000, 0.0005325000000000, 0.0002588700000000 ] - [ -0.0003180900000000, 0.0005325000000000, 0.0002588700000000 ] - [ 0.0000000000000000, 0.0034806300000000, -0.0031315500000000 ] - [ -0.0003153600000000, 0.0005355800000000, -0.0002584700000000 ] - [ 0.0003153600000000, 0.0005355800000000, -0.0002584700000000 ] - [ 0.0000000000000000, -0.0027060400000000, 0.0000033800000000 ] - [ -0.0000066800000000, -0.0010264400000000, 0.0000081500000000 ] - [ 0.0000066800000000, -0.0010264400000000, 0.0000081500000000 ] - [ 0.0000000000000000, 0.0035045000000000, -0.0031550600000000 ] - [ 0.0003180900000000, 0.0005325000000000, -0.0002588700000000 ] - [ -0.0003180900000000, 0.0005325000000000, -0.0002588700000000 ] - [ 0.0000000000000000, 0.0034806300000000, 0.0031315500000000 ] - [ -0.0003153600000000, 0.0005355800000000, 0.0002584700000000 ] - [ 0.0003153600000000, 0.0005355800000000, 0.0002584700000000 ] - [ -0.0000651700000000, -0.0069535400000000, 0.0000638100000000 ] - [ 0.0000000000000000, -0.0010560000000000, 0.0000008900000000 ] - [ 0.0000651700000000, -0.0069535400000000, 0.0000638100000000 ] - [ 0.0010172600000000, 0.0021722700000000, -0.0011918100000000 ] - [ 0.0000000000000000, 0.0004851300000000, -0.0003280300000000 ] - [ -0.0010172600000000, 0.0021722700000000, -0.0011918100000000 ] - [ -0.0010087300000000, 0.0021727100000000, 0.0011921800000000 ] - [ 0.0000000000000000, 0.0004910300000000, 0.0003277600000000 ] - [ 0.0010087300000000, 0.0021727100000000, 0.0011921800000000 ] - [ -0.0000651700000000, -0.0069535400000000, -0.0000638100000000 ] - [ 0.0000000000000000, -0.0010560000000000, -0.0000008900000000 ] - [ 0.0000651700000000, -0.0069535400000000, -0.0000638100000000 ] - [ 0.0010172600000000, 0.0021722700000000, 0.0011918100000000 ] - [ 0.0000000000000000, 0.0004851300000000, 0.0003280300000000 ] - [ -0.0010172600000000, 0.0021722700000000, 0.0011918100000000 ] - [ -0.0010087300000000, 0.0021727100000000, -0.0011921800000000 ] - [ 0.0000000000000000, 0.0004910300000000, -0.0003277600000000 ] - [ 0.0010087300000000, 0.0021727100000000, -0.0011921800000000 ] - [ 0.0000006900000000, -0.0010560200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006645600000000, 0.0000000000000000 ] - [ -0.0000006900000000, -0.0010560200000000, 0.0000000000000000 ] - [ 0.0005157300000000, 0.0004858100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003287200000000, 0.0000000000000000 ] - [ -0.0005157300000000, 0.0004858100000000, 0.0000000000000000 ] - [ -0.0005111000000000, 0.0004903300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003308800000000, 0.0000000000000000 ] - [ 0.0005111000000000, 0.0004903300000000, 0.0000000000000000 ] - [ -0.0198702000000000, 0.0128531600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007109500000000, 0.0000000000000000 ] - [ 0.0198702000000000, 0.0128531600000000, 0.0000000000000000 ] - [ 0.0201127500000000, 0.0129215500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007162000000000, 0.0000000000000000 ] - [ -0.0201127500000000, 0.0129215500000000, 0.0000000000000000 ] - [ 0.0000019500000000, 0.0024739800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017792900000000, 0.0000000000000000 ] - [ -0.0000019500000000, 0.0024739800000000, 0.0000000000000000 ] - [ -0.0011156200000000, -0.0008408100000000, -0.0010136100000000 ] - [ 0.0000000000000000, -0.0002987600000000, -0.0005128900000000 ] - [ 0.0011156200000000, -0.0008408100000000, -0.0010136100000000 ] - [ 0.0011269800000000, -0.0008552100000000, 0.0010123600000000 ] - [ 0.0000000000000000, -0.0003034000000000, 0.0005138600000000 ] - [ -0.0011269800000000, -0.0008552100000000, 0.0010123600000000 ] - [ 0.0000028900000000, 0.0015951500000000, 0.0000002500000000 ] - [ 0.0000000000000000, 0.0006120900000000, -0.0000000800000000 ] - [ -0.0000028900000000, 0.0015951500000000, 0.0000002500000000 ] - [ -0.0011156200000000, -0.0008408100000000, 0.0010136100000000 ] - [ 0.0000000000000000, -0.0002987600000000, 0.0005128900000000 ] - [ 0.0011156200000000, -0.0008408100000000, 0.0010136100000000 ] - [ 0.0011269800000000, -0.0008552100000000, -0.0010123600000000 ] - [ 0.0000000000000000, -0.0003034000000000, -0.0005138600000000 ] - [ -0.0011269800000000, -0.0008552100000000, -0.0010123600000000 ] - [ 0.0000028900000000, 0.0015951500000000, -0.0000002500000000 ] - [ 0.0000000000000000, 0.0006120900000000, 0.0000000800000000 ] - [ -0.0000028900000000, 0.0015951500000000, -0.0000002500000000 ] - [ -0.0000156400000000, 0.0198065900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010143100000000, 0.0000000000000000 ] - [ 0.0000156400000000, 0.0198065900000000, 0.0000000000000000 ] - [ -0.0005092100000000, -0.0062524400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004166500000000, 0.0000000000000000 ] - [ 0.0005092100000000, -0.0062524400000000, 0.0000000000000000 ] - [ 0.0004997200000000, -0.0062586000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004203600000000, 0.0000000000000000 ] - [ -0.0004997200000000, -0.0062586000000000, 0.0000000000000000 ] - [ -0.0000049800000000, 0.0017197700000000, 0.0000216600000000 ] - [ 0.0000000000000000, 0.0009235100000000, -0.0000006500000000 ] - [ 0.0000049800000000, 0.0017197700000000, 0.0000216600000000 ] - [ -0.0012021500000000, -0.0009090500000000, -0.0009092500000000 ] - [ 0.0000000000000000, -0.0004622500000000, -0.0001525500000000 ] - [ 0.0012021500000000, -0.0009090500000000, -0.0009092500000000 ] - [ 0.0011919500000000, -0.0009119300000000, 0.0009061100000000 ] - [ 0.0000000000000000, -0.0004650000000000, 0.0001535100000000 ] - [ -0.0011919500000000, -0.0009119300000000, 0.0009061100000000 ] - [ -0.0000049800000000, 0.0017197700000000, -0.0000216600000000 ] - [ 0.0000000000000000, 0.0009235100000000, 0.0000006500000000 ] - [ 0.0000049800000000, 0.0017197700000000, -0.0000216600000000 ] - [ -0.0012021500000000, -0.0009090500000000, 0.0009092500000000 ] - [ 0.0000000000000000, -0.0004622500000000, 0.0001525500000000 ] - [ 0.0012021500000000, -0.0009090500000000, 0.0009092500000000 ] - [ 0.0011919500000000, -0.0009119300000000, -0.0009061100000000 ] - [ 0.0000000000000000, -0.0004650000000000, -0.0001535100000000 ] - [ -0.0011919500000000, -0.0009119300000000, -0.0009061100000000 ] - [ 0.0000000000000000, -0.0002631100000000, -0.0108083900000000 ] - [ 0.0026565500000000, 0.0014845000000000, -0.0025273700000000 ] - [ -0.0026565500000000, 0.0014845000000000, -0.0025273700000000 ] - [ 0.0000000000000000, 0.0001009800000000, 0.0105162300000000 ] - [ -0.0026502700000000, 0.0015120900000000, 0.0025330200000000 ] - [ 0.0026502700000000, 0.0015120900000000, 0.0025330200000000 ] - [ 0.0000000000000000, -0.0049175200000000, -0.0000009700000000 ] - [ -0.0000034000000000, -0.0026700300000000, 0.0000004200000000 ] - [ 0.0000034000000000, -0.0026700300000000, 0.0000004200000000 ] - [ 0.0000000000000000, -0.0002631100000000, 0.0108083900000000 ] - [ 0.0026565500000000, 0.0014845000000000, 0.0025273700000000 ] - [ -0.0026565500000000, 0.0014845000000000, 0.0025273700000000 ] - [ 0.0000000000000000, 0.0001009800000000, -0.0105162300000000 ] - [ -0.0026502700000000, 0.0015120900000000, -0.0025330200000000 ] - [ 0.0026502700000000, 0.0015120900000000, -0.0025330200000000 ] - [ 0.0000000000000000, -0.0049175200000000, 0.0000009700000000 ] - [ -0.0000034000000000, -0.0026700300000000, -0.0000004200000000 ] - [ 0.0000034000000000, -0.0026700300000000, -0.0000004200000000 ] - [ 0.0000000000000000, 0.0015699200000000, 0.0000000000000000 ] - [ 0.0004512500000000, 0.0005911300000000, 0.0000000000000000 ] - [ -0.0004512500000000, 0.0005911300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015826300000000, 0.0000000000000000 ] - [ -0.0004549300000000, 0.0006012600000000, 0.0000000000000000 ] - [ 0.0004549300000000, 0.0006012600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0036310300000000, 0.0000000000000000 ] - [ -0.0000021800000000, -0.0011999300000000, 0.0000000000000000 ] - [ 0.0000021800000000, -0.0011999300000000, 0.0000000000000000 ]- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2634682500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051405300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051220300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0030197600000000, -0.0000012000000000, 0.0000000000000000 ] - [ 0.0025026600000000, 0.0023171700000000, 0.0000000000000000 ] - [ 0.0024997200000000, -0.0023107400000000, 0.0000000000000000 ] - [ -0.0030197600000000, 0.0000012000000000, 0.0000000000000000 ] - [ 0.0025026600000000, -0.0023171700000000, 0.0000000000000000 ] - [ 0.0024997200000000, 0.0023107400000000, 0.0000000000000000 ] - [ -0.0030197600000000, 0.0000000000000000, -0.0000012000000000 ] - [ 0.0025026600000000, 0.0000000000000000, 0.0023171700000000 ] - [ 0.0024997200000000, 0.0000000000000000, -0.0023107400000000 ] - [ -0.0009456700000000, -0.0000042900000000, -0.0000042900000000 ] - [ 0.0004718600000000, 0.0003172100000000, 0.0003172100000000 ] - [ 0.0004735000000000, -0.0003161600000000, -0.0003161600000000 ] - [ -0.0009456700000000, 0.0000042900000000, -0.0000042900000000 ] - [ 0.0004718600000000, -0.0003172100000000, 0.0003172100000000 ] - [ 0.0004735000000000, 0.0003161600000000, -0.0003161600000000 ] - [ -0.0030197600000000, 0.0000000000000000, 0.0000012000000000 ] - [ 0.0025026600000000, 0.0000000000000000, -0.0023171700000000 ] - [ 0.0024997200000000, 0.0000000000000000, 0.0023107400000000 ] - [ -0.0009456700000000, -0.0000042900000000, 0.0000042900000000 ] - [ 0.0004718600000000, 0.0003172100000000, -0.0003172100000000 ] - [ 0.0004735000000000, -0.0003161600000000, 0.0003161600000000 ] - [ -0.0009456700000000, 0.0000042900000000, 0.0000042900000000 ] - [ 0.0004718600000000, -0.0003172100000000, -0.0003172100000000 ] - [ 0.0004735000000000, 0.0003161600000000, 0.0003161600000000 ] - [ 0.0129360800000000, 0.0000000000000000, -0.0207294500000000 ] - [ 0.0024740200000000, 0.0000000000000000, -0.0000016500000000 ] - [ 0.0128384400000000, 0.0000000000000000, 0.0205196700000000 ] - [ -0.0008509800000000, 0.0011925100000000, -0.0013088700000000 ] - [ 0.0015951500000000, 0.0000009500000000, -0.0000007100000000 ] - [ -0.0008453200000000, -0.0011914500000000, 0.0013047300000000 ] - [ -0.0008509800000000, -0.0011925100000000, -0.0013088700000000 ] - [ 0.0015951500000000, -0.0000009500000000, -0.0000007100000000 ] - [ -0.0008453200000000, 0.0011914500000000, 0.0013047300000000 ] - [ 0.0129360800000000, 0.0000000000000000, 0.0207294500000000 ] - [ 0.0024740200000000, 0.0000000000000000, 0.0000016500000000 ] - [ 0.0128384400000000, 0.0000000000000000, -0.0205196700000000 ] - [ -0.0008509800000000, 0.0011925100000000, 0.0013088700000000 ] - [ 0.0015951500000000, 0.0000009500000000, 0.0000007100000000 ] - [ -0.0008453200000000, -0.0011914500000000, -0.0013047300000000 ] - [ -0.0008509800000000, -0.0011925100000000, 0.0013088700000000 ] - [ 0.0015951500000000, -0.0000009500000000, 0.0000007100000000 ] - [ -0.0008453200000000, 0.0011914500000000, -0.0013047300000000 ] - [ -0.0007149300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017793100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007125200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003028800000000, 0.0003285100000000, 0.0000000000000000 ] - [ 0.0006121000000000, 0.0000003500000000, 0.0000000000000000 ] - [ -0.0002995700000000, -0.0003272800000000, 0.0000000000000000 ] - [ -0.0003028800000000, -0.0003285100000000, 0.0000000000000000 ] - [ 0.0006121000000000, -0.0000003500000000, 0.0000000000000000 ] - [ -0.0002995700000000, 0.0003272800000000, 0.0000000000000000 ] - [ 0.0129360800000000, -0.0207294500000000, 0.0000000000000000 ] - [ 0.0024740200000000, -0.0000016500000000, 0.0000000000000000 ] - [ 0.0128384400000000, 0.0205196700000000, 0.0000000000000000 ] - [ 0.0129360800000000, 0.0207294500000000, 0.0000000000000000 ] - [ 0.0024740200000000, 0.0000016500000000, 0.0000000000000000 ] - [ 0.0128384400000000, -0.0205196700000000, 0.0000000000000000 ] - [ -0.0007149300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017793100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007125200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0008509800000000, -0.0013088700000000, 0.0011925100000000 ] - [ 0.0015951500000000, -0.0000007100000000, 0.0000009500000000 ] - [ -0.0008453200000000, 0.0013047300000000, -0.0011914500000000 ] - [ -0.0008509800000000, 0.0013088700000000, 0.0011925100000000 ] - [ 0.0015951500000000, 0.0000007100000000, 0.0000009500000000 ] - [ -0.0008453200000000, -0.0013047300000000, -0.0011914500000000 ] - [ -0.0003028800000000, 0.0000000000000000, 0.0003285100000000 ] - [ 0.0006121000000000, 0.0000000000000000, 0.0000003500000000 ] - [ -0.0002995700000000, 0.0000000000000000, -0.0003272800000000 ] - [ -0.0008509800000000, -0.0013088700000000, -0.0011925100000000 ] - [ 0.0015951500000000, -0.0000007100000000, -0.0000009500000000 ] - [ -0.0008453200000000, 0.0013047300000000, 0.0011914500000000 ] - [ -0.0008509800000000, 0.0013088700000000, -0.0011925100000000 ] - [ 0.0015951500000000, 0.0000007100000000, -0.0000009500000000 ] - [ -0.0008453200000000, -0.0013047300000000, 0.0011914500000000 ] - [ -0.0003028800000000, 0.0000000000000000, -0.0003285100000000 ] - [ 0.0006121000000000, 0.0000000000000000, -0.0000003500000000 ] - [ -0.0002995700000000, 0.0000000000000000, 0.0003272800000000 ] - [ 0.0619467800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0048619800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0561131600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018528300000000, -0.0057017000000000, 0.0000000000000000 ] - [ -0.0023773300000000, -0.0000010900000000, 0.0000000000000000 ] - [ 0.0018467500000000, 0.0057041100000000, 0.0000000000000000 ] - [ 0.0018528300000000, 0.0057017000000000, 0.0000000000000000 ] - [ -0.0023773300000000, 0.0000010900000000, 0.0000000000000000 ] - [ 0.0018467500000000, -0.0057041100000000, 0.0000000000000000 ] - [ 0.0018528300000000, 0.0000000000000000, -0.0057017000000000 ] - [ -0.0023773300000000, 0.0000000000000000, -0.0000010900000000 ] - [ 0.0018467500000000, 0.0000000000000000, 0.0057041100000000 ] - [ 0.0004065400000000, -0.0004739900000000, -0.0004739900000000 ] - [ -0.0008531900000000, -0.0000004800000000, -0.0000004800000000 ] - [ 0.0004008900000000, 0.0004733500000000, 0.0004733500000000 ] - [ 0.0004065400000000, 0.0004739900000000, -0.0004739900000000 ] - [ -0.0008531900000000, 0.0000004800000000, -0.0000004800000000 ] - [ 0.0004008900000000, -0.0004733500000000, 0.0004733500000000 ] - [ 0.0018528300000000, 0.0000000000000000, 0.0057017000000000 ] - [ -0.0023773300000000, 0.0000000000000000, 0.0000010900000000 ] - [ 0.0018467500000000, 0.0000000000000000, -0.0057041100000000 ] - [ 0.0004065400000000, -0.0004739900000000, 0.0004739900000000 ] - [ -0.0008531900000000, -0.0000004800000000, 0.0000004800000000 ] - [ 0.0004008900000000, 0.0004733500000000, -0.0004733500000000 ] - [ 0.0004065400000000, 0.0004739900000000, 0.0004739900000000 ] - [ -0.0008531900000000, 0.0000004800000000, 0.0000004800000000 ] - [ 0.0004008900000000, -0.0004733500000000, -0.0004733500000000 ] - [ 0.0136923300000000, -0.0000059300000000, -0.0000059300000000 ] - [ -0.0051131800000000, 0.0026411500000000, 0.0026411500000000 ] - [ -0.0051070300000000, -0.0026335500000000, -0.0026335500000000 ] - [ 0.0136923300000000, 0.0000059300000000, -0.0000059300000000 ] - [ -0.0051131800000000, -0.0026411500000000, 0.0026411500000000 ] - [ -0.0051070300000000, 0.0026335500000000, -0.0026335500000000 ] - [ 0.0019024900000000, 0.0000000000000000, 0.0000012500000000 ] - [ -0.0009318000000000, 0.0000000000000000, 0.0006691800000000 ] - [ -0.0009349200000000, 0.0000000000000000, -0.0006676000000000 ] - [ 0.0136923300000000, -0.0000059300000000, 0.0000059300000000 ] - [ -0.0051131800000000, 0.0026411500000000, -0.0026411500000000 ] - [ -0.0051070300000000, -0.0026335500000000, 0.0026335500000000 ] - [ 0.0136923300000000, 0.0000059300000000, 0.0000059300000000 ] - [ -0.0051131800000000, -0.0026411500000000, -0.0026411500000000 ] - [ -0.0051070300000000, 0.0026335500000000, 0.0026335500000000 ] - [ 0.0019024900000000, 0.0000000000000000, -0.0000012500000000 ] - [ -0.0009318000000000, 0.0000000000000000, -0.0006691800000000 ] - [ -0.0009349200000000, 0.0000000000000000, 0.0006676000000000 ] - [ 0.0019024900000000, 0.0000012500000000, 0.0000000000000000 ] - [ -0.0009318000000000, 0.0006691800000000, 0.0000000000000000 ] - [ -0.0009349200000000, -0.0006676000000000, 0.0000000000000000 ] - [ 0.0019024900000000, -0.0000012500000000, 0.0000000000000000 ] - [ -0.0009318000000000, -0.0006691800000000, 0.0000000000000000 ] - [ -0.0009349200000000, 0.0006676000000000, 0.0000000000000000 ] - [ 0.0010596200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005213000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005246400000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 82 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0561381900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0619207100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0048600300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0018408600000000, 0.0005051800000000, 0.0000000000000000 ] - [ 0.0018584500000000, -0.0005031000000000, 0.0000000000000000 ] - [ -0.0023772700000000, -0.0000034100000000, 0.0000000000000000 ] - [ 0.0018408600000000, -0.0005051800000000, 0.0000000000000000 ] - [ 0.0018584500000000, 0.0005031000000000, 0.0000000000000000 ] - [ -0.0023772700000000, 0.0000034100000000, 0.0000000000000000 ] - [ 0.0018408600000000, 0.0000000000000000, 0.0005051800000000 ] - [ 0.0018584500000000, 0.0000000000000000, -0.0005031000000000 ] - [ -0.0023772700000000, 0.0000000000000000, -0.0000034100000000 ] - [ 0.0004017700000000, 0.0011946700000000, 0.0011946700000000 ] - [ 0.0004063000000000, -0.0011990500000000, -0.0011990500000000 ] - [ -0.0008535100000000, -0.0000003700000000, -0.0000003700000000 ] - [ 0.0004017700000000, -0.0011946700000000, 0.0011946700000000 ] - [ 0.0004063000000000, 0.0011990500000000, -0.0011990500000000 ] - [ -0.0008535100000000, 0.0000003700000000, -0.0000003700000000 ] - [ 0.0018408600000000, 0.0000000000000000, -0.0005051800000000 ] - [ 0.0018584500000000, 0.0000000000000000, 0.0005031000000000 ] - [ -0.0023772700000000, 0.0000000000000000, 0.0000034100000000 ] - [ 0.0004017700000000, 0.0011946700000000, -0.0011946700000000 ] - [ 0.0004063000000000, -0.0011990500000000, 0.0011990500000000 ] - [ -0.0008535100000000, -0.0000003700000000, 0.0000003700000000 ] - [ 0.0004017700000000, -0.0011946700000000, -0.0011946700000000 ] - [ 0.0004063000000000, 0.0011990500000000, 0.0011990500000000 ] - [ -0.0008535100000000, 0.0000003700000000, 0.0000003700000000 ] - [ 0.0198077000000000, 0.0000000000000000, 0.0002342000000000 ] - [ -0.0062648100000000, 0.0000000000000000, 0.0057079600000000 ] - [ -0.0062453000000000, 0.0000000000000000, -0.0056973000000000 ] - [ 0.0017194400000000, 0.0000079500000000, -0.0000096100000000 ] - [ -0.0009077600000000, -0.0009084800000000, 0.0004741200000000 ] - [ -0.0009127900000000, 0.0009069100000000, -0.0004730400000000 ] - [ 0.0017194400000000, -0.0000079500000000, -0.0000096100000000 ] - [ -0.0009077600000000, 0.0009084800000000, 0.0004741200000000 ] - [ -0.0009127900000000, -0.0009069100000000, -0.0004730400000000 ] - [ 0.0198077000000000, 0.0000000000000000, -0.0002342000000000 ] - [ -0.0062648100000000, 0.0000000000000000, -0.0057079600000000 ] - [ -0.0062453000000000, 0.0000000000000000, 0.0056973000000000 ] - [ 0.0017194400000000, 0.0000079500000000, 0.0000096100000000 ] - [ -0.0009077600000000, -0.0009084800000000, -0.0004741200000000 ] - [ -0.0009127900000000, 0.0009069100000000, 0.0004730400000000 ] - [ 0.0017194400000000, -0.0000079500000000, 0.0000096100000000 ] - [ -0.0009077600000000, 0.0009084800000000, -0.0004741200000000 ] - [ -0.0009127900000000, -0.0009069100000000, 0.0004730400000000 ] - [ 0.0010158300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004154000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004198500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0009230800000000, 0.0000022500000000, 0.0000000000000000 ] - [ -0.0004632800000000, -0.0001523700000000, 0.0000000000000000 ] - [ -0.0004640100000000, 0.0001524500000000, 0.0000000000000000 ] - [ 0.0009230800000000, -0.0000022500000000, 0.0000000000000000 ] - [ -0.0004632800000000, 0.0001523700000000, 0.0000000000000000 ] - [ -0.0004640100000000, -0.0001524500000000, 0.0000000000000000 ] - [ 0.0198077000000000, 0.0002342000000000, 0.0000000000000000 ] - [ -0.0062648100000000, 0.0057079600000000, 0.0000000000000000 ] - [ -0.0062453000000000, -0.0056973000000000, 0.0000000000000000 ] - [ 0.0198077000000000, -0.0002342000000000, 0.0000000000000000 ] - [ -0.0062648100000000, -0.0057079600000000, 0.0000000000000000 ] - [ -0.0062453000000000, 0.0056973000000000, 0.0000000000000000 ] - [ 0.0010158300000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004154000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004198500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0017194400000000, -0.0000096100000000, 0.0000079500000000 ] - [ -0.0009077600000000, 0.0004741200000000, -0.0009084800000000 ] - [ -0.0009127900000000, -0.0004730400000000, 0.0009069100000000 ] - [ 0.0017194400000000, 0.0000096100000000, 0.0000079500000000 ] - [ -0.0009077600000000, -0.0004741200000000, -0.0009084800000000 ] - [ -0.0009127900000000, 0.0004730400000000, 0.0009069100000000 ] - [ 0.0009230800000000, 0.0000000000000000, 0.0000022500000000 ] - [ -0.0004632800000000, 0.0000000000000000, -0.0001523700000000 ] - [ -0.0004640100000000, 0.0000000000000000, 0.0001524500000000 ] - [ 0.0017194400000000, -0.0000096100000000, -0.0000079500000000 ] - [ -0.0009077600000000, 0.0004741200000000, 0.0009084800000000 ] - [ -0.0009127900000000, -0.0004730400000000, -0.0009069100000000 ] - [ 0.0017194400000000, 0.0000096100000000, -0.0000079500000000 ] - [ -0.0009077600000000, -0.0004741200000000, 0.0009084800000000 ] - [ -0.0009127900000000, 0.0004730400000000, -0.0009069100000000 ] - [ 0.0009230800000000, 0.0000000000000000, -0.0000022500000000 ] - [ -0.0004632800000000, 0.0000000000000000, 0.0001523700000000 ] - [ -0.0004640100000000, 0.0000000000000000, -0.0001524500000000 ] - [ -0.2303241000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0201590500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0200588200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005919200000000, -0.0000130500000000, 0.0000000000000000 ] - [ 0.0006667700000000, 0.0027650700000000, 0.0000000000000000 ] - [ 0.0006732000000000, -0.0027536000000000, 0.0000000000000000 ] - [ -0.0005919200000000, 0.0000130500000000, 0.0000000000000000 ] - [ 0.0006667700000000, -0.0027650700000000, 0.0000000000000000 ] - [ 0.0006732000000000, 0.0027536000000000, 0.0000000000000000 ] - [ -0.0005919200000000, 0.0000000000000000, -0.0000130500000000 ] - [ 0.0006667700000000, 0.0000000000000000, 0.0027650700000000 ] - [ 0.0006732000000000, 0.0000000000000000, -0.0027536000000000 ] - [ -0.0015430000000000, -0.0000025400000000, -0.0000025400000000 ] - [ 0.0007591600000000, 0.0003113100000000, 0.0003113100000000 ] - [ 0.0007597600000000, -0.0003112400000000, -0.0003112400000000 ] - [ -0.0015430000000000, 0.0000025400000000, -0.0000025400000000 ] - [ 0.0007591600000000, -0.0003113100000000, 0.0003113100000000 ] - [ 0.0007597600000000, 0.0003112400000000, -0.0003112400000000 ] - [ -0.0005919200000000, 0.0000000000000000, 0.0000130500000000 ] - [ 0.0006667700000000, 0.0000000000000000, -0.0027650700000000 ] - [ 0.0006732000000000, 0.0000000000000000, 0.0027536000000000 ] - [ -0.0015430000000000, -0.0000025400000000, 0.0000025400000000 ] - [ 0.0007591600000000, 0.0003113100000000, -0.0003113100000000 ] - [ 0.0007597600000000, -0.0003112400000000, 0.0003112400000000 ] - [ -0.0015430000000000, 0.0000025400000000, 0.0000025400000000 ] - [ 0.0007591600000000, -0.0003113100000000, -0.0003113100000000 ] - [ 0.0007597600000000, 0.0003112400000000, 0.0003112400000000 ] - [ 0.0022043600000000, 0.0159663600000000, 0.0159663600000000 ] - [ 0.0021652600000000, -0.0160712000000000, -0.0160712000000000 ] - [ 0.0056439600000000, -0.0000052000000000, -0.0000052000000000 ] - [ 0.0022043600000000, -0.0159663600000000, 0.0159663600000000 ] - [ 0.0021652600000000, 0.0160712000000000, -0.0160712000000000 ] - [ 0.0056439600000000, 0.0000052000000000, -0.0000052000000000 ] - [ -0.0007870200000000, 0.0000000000000000, -0.0000192000000000 ] - [ -0.0007963400000000, 0.0000000000000000, 0.0000223800000000 ] - [ 0.0016128600000000, 0.0000000000000000, -0.0000007500000000 ] - [ 0.0022043600000000, 0.0159663600000000, -0.0159663600000000 ] - [ 0.0021652600000000, -0.0160712000000000, 0.0160712000000000 ] - [ 0.0056439600000000, -0.0000052000000000, 0.0000052000000000 ] - [ 0.0022043600000000, -0.0159663600000000, -0.0159663600000000 ] - [ 0.0021652600000000, 0.0160712000000000, 0.0160712000000000 ] - [ 0.0056439600000000, 0.0000052000000000, 0.0000052000000000 ] - [ -0.0007870200000000, 0.0000000000000000, 0.0000192000000000 ] - [ -0.0007963400000000, 0.0000000000000000, -0.0000223800000000 ] - [ 0.0016128600000000, 0.0000000000000000, 0.0000007500000000 ] - [ -0.0007870200000000, -0.0000192000000000, 0.0000000000000000 ] - [ -0.0007963400000000, 0.0000223800000000, 0.0000000000000000 ] - [ 0.0016128600000000, -0.0000007500000000, 0.0000000000000000 ] - [ -0.0007870200000000, 0.0000192000000000, 0.0000000000000000 ] - [ -0.0007963400000000, -0.0000223800000000, 0.0000000000000000 ] - [ 0.0016128600000000, 0.0000007500000000, 0.0000000000000000 ] - [ -0.0005522700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005574600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011166000000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0136924500000000, 0.0000255200000000, 0.0000255200000000 ] - [ -0.0051156800000000, -0.0026623400000000, -0.0026623400000000 ] - [ -0.0051040100000000, 0.0026445100000000, 0.0026445100000000 ] - [ 0.0019028500000000, 0.0000000000000000, 0.0000009500000000 ] - [ -0.0009309500000000, 0.0000000000000000, -0.0004526500000000 ] - [ -0.0009350200000000, 0.0000000000000000, 0.0004533800000000 ] - [ 0.0136924500000000, -0.0000255200000000, 0.0000255200000000 ] - [ -0.0051156800000000, 0.0026623400000000, -0.0026623400000000 ] - [ -0.0051040100000000, -0.0026445100000000, 0.0026445100000000 ] - [ 0.0019028500000000, 0.0000009500000000, 0.0000000000000000 ] - [ -0.0009309500000000, -0.0004526500000000, 0.0000000000000000 ] - [ -0.0009350200000000, 0.0004533800000000, 0.0000000000000000 ] - [ 0.0010601600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005211900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005242300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0019028500000000, -0.0000009500000000, 0.0000000000000000 ] - [ -0.0009309500000000, 0.0004526500000000, 0.0000000000000000 ] - [ -0.0009350200000000, -0.0004533800000000, 0.0000000000000000 ] - [ 0.0136924500000000, 0.0000255200000000, -0.0000255200000000 ] - [ -0.0051156800000000, -0.0026623400000000, 0.0026623400000000 ] - [ -0.0051040100000000, 0.0026445100000000, -0.0026445100000000 ] - [ 0.0019028500000000, 0.0000000000000000, -0.0000009500000000 ] - [ -0.0009309500000000, 0.0000000000000000, 0.0004526500000000 ] - [ -0.0009350200000000, 0.0000000000000000, -0.0004533800000000 ] - [ 0.0136924500000000, -0.0000255200000000, -0.0000255200000000 ] - [ -0.0051156800000000, 0.0026623400000000, 0.0026623400000000 ] - [ -0.0051040100000000, -0.0026445100000000, -0.0026445100000000 ] - [ 0.0001030000000000, -0.0105520700000000, 0.0000000000000000 ] - [ -0.0049177200000000, -0.0000099000000000, 0.0000000000000000 ] - [ -0.0002636500000000, 0.0107724500000000, 0.0000000000000000 ] - [ 0.0015769900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036306300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015756600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001030000000000, 0.0105520700000000, 0.0000000000000000 ] - [ -0.0049177200000000, 0.0000099000000000, 0.0000000000000000 ] - [ -0.0002636500000000, -0.0107724500000000, 0.0000000000000000 ] - [ 0.0015065600000000, -0.0025351800000000, -0.0026409000000000 ] - [ -0.0026693800000000, -0.0000004100000000, -0.0000049400000000 ] - [ 0.0014900500000000, 0.0025249700000000, 0.0026340100000000 ] - [ 0.0005992600000000, 0.0000000000000000, -0.0006695800000000 ] - [ -0.0011997700000000, 0.0000000000000000, -0.0000004400000000 ] - [ 0.0005929100000000, 0.0000000000000000, 0.0006672400000000 ] - [ 0.0015065600000000, 0.0025351800000000, -0.0026409000000000 ] - [ -0.0026693800000000, 0.0000004100000000, -0.0000049400000000 ] - [ 0.0014900500000000, -0.0025249700000000, 0.0026340100000000 ] - [ 0.0015065600000000, -0.0025351800000000, 0.0026409000000000 ] - [ -0.0026693800000000, -0.0000004100000000, 0.0000049400000000 ] - [ 0.0014900500000000, 0.0025249700000000, -0.0026340100000000 ] - [ 0.0005992600000000, 0.0000000000000000, 0.0006695800000000 ] - [ -0.0011997700000000, 0.0000000000000000, 0.0000004400000000 ] - [ 0.0005929100000000, 0.0000000000000000, -0.0006672400000000 ] - [ 0.0015065600000000, 0.0025351800000000, 0.0026409000000000 ] - [ -0.0026693800000000, 0.0000004100000000, 0.0000049400000000 ] - [ 0.0014900500000000, -0.0025249700000000, -0.0026340100000000 ] - [ 0.0001030000000000, 0.0000000000000000, -0.0105520700000000 ] - [ -0.0049177200000000, 0.0000000000000000, -0.0000099000000000 ] - [ -0.0002636500000000, 0.0000000000000000, 0.0107724500000000 ] - [ 0.0015065600000000, -0.0026409000000000, -0.0025351800000000 ] - [ -0.0026693800000000, -0.0000049400000000, -0.0000004100000000 ] - [ 0.0014900500000000, 0.0026340100000000, 0.0025249700000000 ] - [ 0.0015065600000000, 0.0026409000000000, -0.0025351800000000 ] - [ -0.0026693800000000, 0.0000049400000000, -0.0000004100000000 ] - [ 0.0014900500000000, -0.0026340100000000, 0.0025249700000000 ] - [ 0.0015769900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0036306300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0015756600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005992600000000, -0.0006695800000000, 0.0000000000000000 ] - [ -0.0011997700000000, -0.0000004400000000, 0.0000000000000000 ] - [ 0.0005929100000000, 0.0006672400000000, 0.0000000000000000 ] - [ 0.0005992600000000, 0.0006695800000000, 0.0000000000000000 ] - [ -0.0011997700000000, 0.0000004400000000, 0.0000000000000000 ] - [ 0.0005929100000000, -0.0006672400000000, 0.0000000000000000 ] - [ 0.0001030000000000, 0.0000000000000000, 0.0105520700000000 ] - [ -0.0049177200000000, 0.0000000000000000, 0.0000099000000000 ] - [ -0.0002636500000000, 0.0000000000000000, -0.0107724500000000 ] - [ 0.0015065600000000, -0.0026409000000000, 0.0025351800000000 ] - [ -0.0026693800000000, -0.0000049400000000, 0.0000004100000000 ] - [ 0.0014900500000000, 0.0026340100000000, -0.0025249700000000 ] - [ 0.0015065600000000, 0.0026409000000000, 0.0025351800000000 ] - [ -0.0026693800000000, 0.0000049400000000, 0.0000004100000000 ] - [ 0.0014900500000000, -0.0026340100000000, -0.0025249700000000 ] - [ 0.0021625100000000, 0.0160748000000000, 0.0160748000000000 ] - [ 0.0056449300000000, 0.0000044100000000, 0.0000044100000000 ] - [ 0.0022071000000000, -0.0159620500000000, -0.0159620500000000 ] - [ -0.0007931800000000, 0.0000000000000000, -0.0000194100000000 ] - [ 0.0016123000000000, 0.0000000000000000, -0.0000018000000000 ] - [ -0.0007890300000000, 0.0000000000000000, 0.0000201700000000 ] - [ 0.0021625100000000, -0.0160748000000000, 0.0160748000000000 ] - [ 0.0056449300000000, -0.0000044100000000, 0.0000044100000000 ] - [ 0.0022071000000000, 0.0159620500000000, -0.0159620500000000 ] - [ -0.0007931800000000, -0.0000194100000000, 0.0000000000000000 ] - [ 0.0016123000000000, -0.0000018000000000, 0.0000000000000000 ] - [ -0.0007890300000000, 0.0000201700000000, 0.0000000000000000 ] - [ -0.0005614600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011160200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005520700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007931800000000, 0.0000194100000000, 0.0000000000000000 ] - [ 0.0016123000000000, 0.0000018000000000, 0.0000000000000000 ] - [ -0.0007890300000000, -0.0000201700000000, 0.0000000000000000 ] - [ 0.0021625100000000, 0.0160748000000000, -0.0160748000000000 ] - [ 0.0056449300000000, 0.0000044100000000, -0.0000044100000000 ] - [ 0.0022071000000000, -0.0159620500000000, 0.0159620500000000 ] - [ -0.0007931800000000, 0.0000000000000000, 0.0000194100000000 ] - [ 0.0016123000000000, 0.0000000000000000, 0.0000018000000000 ] - [ -0.0007890300000000, 0.0000000000000000, -0.0000201700000000 ] - [ 0.0021625100000000, -0.0160748000000000, -0.0160748000000000 ] - [ 0.0056449300000000, -0.0000044100000000, -0.0000044100000000 ] - [ 0.0022071000000000, 0.0159620500000000, 0.0159620500000000 ] - [ -0.0927571700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0296584700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0293188100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0123982400000000, -0.0000339500000000, 0.0000000000000000 ] - [ 0.0059874300000000, 0.0056468800000000, 0.0000000000000000 ] - [ 0.0059941600000000, -0.0056300600000000, 0.0000000000000000 ] - [ -0.0123982400000000, 0.0000339500000000, 0.0000000000000000 ] - [ 0.0059874300000000, -0.0056468800000000, 0.0000000000000000 ] - [ 0.0059941600000000, 0.0056300600000000, 0.0000000000000000 ] - [ -0.0123982400000000, 0.0000000000000000, -0.0000339500000000 ] - [ 0.0059874300000000, 0.0000000000000000, 0.0056468800000000 ] - [ 0.0059941600000000, 0.0000000000000000, -0.0056300600000000 ] - [ -0.0035635400000000, -0.0000088600000000, -0.0000088600000000 ] - [ 0.0017652400000000, 0.0012483000000000, 0.0012483000000000 ] - [ 0.0017718300000000, -0.0012422300000000, -0.0012422300000000 ] - [ -0.0035635400000000, 0.0000088600000000, -0.0000088600000000 ] - [ 0.0017652400000000, -0.0012483000000000, 0.0012483000000000 ] - [ 0.0017718300000000, 0.0012422300000000, -0.0012422300000000 ] - [ -0.0123982400000000, 0.0000000000000000, 0.0000339500000000 ] - [ 0.0059874300000000, 0.0000000000000000, -0.0056468800000000 ] - [ 0.0059941600000000, 0.0000000000000000, 0.0056300600000000 ] - [ -0.0035635400000000, -0.0000088600000000, 0.0000088600000000 ] - [ 0.0017652400000000, 0.0012483000000000, -0.0012483000000000 ] - [ 0.0017718300000000, -0.0012422300000000, 0.0012422300000000 ] - [ -0.0035635400000000, 0.0000088600000000, 0.0000088600000000 ] - [ 0.0017652400000000, -0.0012483000000000, -0.0012483000000000 ] - [ 0.0017718300000000, 0.0012422300000000, 0.0012422300000000 ]