# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d23399a1-4ad3-463b-92be-5b003d7ff379/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 CsCaH3 / Pm-3m (221) / materials id 644203](https://mdr.nims.go.jp/datasets/3341bc62-791f-4f18-8815-d4cecd8a49f5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"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, 3 ]primitive_cell: lattice: - [ 4.512828610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.512828610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.512828610000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.221590511499616, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.221590511499616, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.221590511499616 ] # c*unit_cell: lattice: - [ 4.512828610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.512828610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.512828610000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 5supercell: lattice: - [ 13.538485829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.538485829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.538485829999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 132.905452 reduced_to: 1 - symbol: Ca # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: Ca # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 40.078000 reduced_to: 28 - symbol: H # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 55 - symbol: H # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 55 - symbol: H # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 1.007940 reduced_to: 82 - symbol: H # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 1.007940 reduced_to: 82 - symbol: H # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 1.007940 reduced_to: 82 - symbol: H # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 1.007940 reduced_to: 109 - symbol: H # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 1.007940 reduced_to: 109 - symbol: H # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 1.007940 reduced_to: 109 - symbol: H # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 1.007940 reduced_to: 109nac: born_effective_charge: - # 1 (Cs) - [ 1.101600920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.101600920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.101600920000000 ] - # 2 (Ca) - [ 1.927100400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.927100400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.927100400000000 ] - # 3 (H) - [ -0.957320650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.114060019999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.957320650000000 ] - # 4 (H) - [ -1.114060019999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.957320650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.957320650000000 ] - # 5 (H) - [ -0.957320650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.957320650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.114060019999999 ] dielectric_constant: - [ 3.736587080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.736587080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.736587080000000 ] 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 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 4.51282861 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 11, 12 ] - atom: 3 pair_distance: 4.51282861 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 13, 14 ] - atom: 4 pair_distance: 4.51282861 displacements: - 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