# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6e903906-972a-4ad2-80c7-92fcf9d15ca2/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 [First-principles lattice thermal conductivity calculation for Li3CuS2 / P4_2/nmc (137) / materials id 753737](https://mdr.nims.go.jp/datasets/87e1acbd-27a0-4655-9055-3b31496d9b18) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.708353310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.708353310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.961684350000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175394271061299 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.324605728938701 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.824605728938701 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675394271061299 ] mass: 6.941000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121738680864204 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.378261319135796 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.621738680864204 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.878261319135796 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.269661468691072, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.269661468691072, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083600266546074 ] # c*unit_cell: lattice: - [ 3.708353310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.708353310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.961684350000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175394271061299 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.324605728938701 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.824605728938701 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675394271061299 ] mass: 6.941000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121738680864204 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.378261319135796 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.621738680864204 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.878261319135796 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 11.125059930000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.125059930000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.961684350000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.175394271061299 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.324605728938701 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.824605728938701 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 49 coordinates: [ 0.166666666666667, 0.333333333333333, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 50 coordinates: [ 0.500000000000000, 0.333333333333333, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 51 coordinates: [ 0.833333333333333, 0.333333333333333, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 52 coordinates: [ 0.166666666666667, 0.666666666666667, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 53 coordinates: [ 0.500000000000000, 0.666666666666667, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Li # 54 coordinates: [ 0.833333333333333, 0.666666666666667, 0.675394271061299 ] mass: 6.941000 reduced_to: 46 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: Cu # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 64 - symbol: S # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.121738680864204 ] mass: 32.065000 reduced_to: 73 - symbol: S # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.378261319135796 ] mass: 32.065000 reduced_to: 82 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.621738680864204 ] mass: 32.065000 reduced_to: 91 - symbol: S # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.878261319135796 ] mass: 32.065000 reduced_to: 100 - symbol: S # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.878261319135796 ] mass: 32.065000 reduced_to: 100nac: born_effective_charge: - # 1 (Li) - [ 0.979129890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.979129890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.537203038333333 ] - # 2 (Li) - [ 0.979129890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.979129890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.537203038333333 ] - # 3 (Li) - [ 1.282061000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.226656180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.314544598333333 ] - # 4 (Li) - [ 1.282061000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.226656180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.314544598333333 ] - # 5 (Li) - [ 1.226656180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.282061000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.314544598333333 ] - # 6 (Li) - [ 1.226656180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.282061000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.314544598333333 ] - # 7 (Cu) - [ 0.799524020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.799524020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.656668148333333 ] - # 8 (Cu) - [ 0.799524020000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.799524020000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.656668148333333 ] - # 9 (S) - [ -1.787476070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.499895019999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.911480191666666 ] - # 10 (S) - [ -1.787476070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.499895019999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.911480191666666 ] - # 11 (S) - [ -2.499895019999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.787476070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.911480191666666 ] - # 12 (S) - [ -2.499895019999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.787476070000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.911480191666666 ] dielectric_constant: - [ 6.680191210000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.680191210000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.610771999999998 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 2 pair_distance: 3.70835331 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 3 pair_distance: 3.70835331 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - 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