# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/361eebfa-f5c9-4185-8347-c06bbadf9269/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 K2Li14Zr3O14 / Immm (71) / materials id 17208](https://mdr.nims.go.jp/datasets/25df46c6-9df5-45e7-b30a-30f0891c1b41) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 60 coordinates: [ 0.750000000000000, 0.790480766814804, 0.129289574245084 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.209519233185196, 0.129289574245084 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.209519233185196, 0.129289574245084 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.709519233185196, 0.370710425754916 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.709519233185196, 0.370710425754916 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.290480766814804, 0.370710425754916 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.290480766814804, 0.370710425754916 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.392750242247555, 0.000000000000000, 0.244474728735416 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.892750242247555, 0.000000000000000, 0.244474728735416 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.142750242247554, 0.500000000000000, 0.255525271264584 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.642750242247554, 0.500000000000000, 0.255525271264584 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.357249757752445, 0.500000000000000, 0.255525271264584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.857249757752445, 0.500000000000000, 0.255525271264584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.107249757752445, 0.000000000000000, 0.244474728735416 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.607249757752445, 0.000000000000000, 0.244474728735416 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.356469674048922, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.856469674048922, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.143530325951078, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.643530325951078, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.820578246642956, 0.372031939827883 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.820578246642956, 0.372031939827883 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.679421753357044, 0.127968060172117 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.679421753357044, 0.127968060172117 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.320578246642956, 0.127968060172117 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.320578246642956, 0.127968060172117 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.679421753357044, 0.872031939827883 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.679421753357044, 0.872031939827883 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.290480766814804, 0.629289574245084 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.290480766814804, 0.629289574245084 ] mass: 15.999400 reduced_to: 59 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.709519233185196, 0.629289574245084 ] mass: 15.999400 reduced_to: 61 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.709519233185196, 0.629289574245084 ] mass: 15.999400 reduced_to: 61 - symbol: O # 91 coordinates: [ 0.250000000000000, 0.209519233185196, 0.870710425754916 ] mass: 15.999400 reduced_to: 63 - symbol: O # 92 coordinates: [ 0.750000000000000, 0.209519233185196, 0.870710425754916 ] mass: 15.999400 reduced_to: 63 - symbol: O # 93 coordinates: [ 0.250000000000000, 0.790480766814804, 0.870710425754916 ] mass: 15.999400 reduced_to: 65 - symbol: O # 94 coordinates: [ 0.750000000000000, 0.790480766814804, 0.870710425754916 ] mass: 15.999400 reduced_to: 65 - symbol: O # 95 coordinates: [ 0.142750242247554, 0.500000000000000, 0.744474728735416 ] mass: 15.999400 reduced_to: 67 - symbol: O # 96 coordinates: [ 0.642750242247554, 0.500000000000000, 0.744474728735416 ] mass: 15.999400 reduced_to: 67 - symbol: O # 97 coordinates: [ 0.392750242247554, 0.000000000000000, 0.755525271264584 ] mass: 15.999400 reduced_to: 69 - symbol: O # 98 coordinates: [ 0.892750242247554, 0.000000000000000, 0.755525271264584 ] mass: 15.999400 reduced_to: 69 - symbol: O # 99 coordinates: [ 0.107249757752446, 0.000000000000000, 0.755525271264584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 100 coordinates: [ 0.607249757752446, 0.000000000000000, 0.755525271264584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 101 coordinates: [ 0.357249757752445, 0.500000000000000, 0.744474728735416 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.857249757752445, 0.500000000000000, 0.744474728735416 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.106469674048923, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 104 coordinates: [ 0.606469674048922, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 105 coordinates: [ 0.393530325951078, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 106 coordinates: [ 0.893530325951078, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.320578246642956, 0.872031939827883 ] mass: 15.999400 reduced_to: 79 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.320578246642956, 0.872031939827883 ] mass: 15.999400 reduced_to: 79 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.179421753357044, 0.627968060172117 ] mass: 15.999400 reduced_to: 81 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.179421753357044, 0.627968060172117 ] mass: 15.999400 reduced_to: 81 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.820578246642956, 0.627968060172117 ] mass: 15.999400 reduced_to: 83 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.820578246642956, 0.627968060172117 ] mass: 15.999400 reduced_to: 83 - symbol: K # 113 coordinates: [ 0.380389218342889, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 114 coordinates: [ 0.880389218342889, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 115 coordinates: [ 0.119610781657112, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 115 - symbol: K # 116 coordinates: [ 0.619610781657111, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 115 - symbol: K # 117 coordinates: [ 0.130389218342888, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 118 coordinates: [ 0.630389218342889, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 113 - symbol: K # 119 coordinates: [ 0.369610781657111, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 115 - symbol: K # 120 coordinates: [ 0.869610781657111, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 115 - symbol: Zr # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 123 coordinates: [ 0.000000000000000, 0.500000000000000, 0.271786947835551 ] mass: 91.224000 reduced_to: 123 - symbol: Zr # 124 coordinates: [ 0.500000000000000, 0.500000000000000, 0.271786947835551 ] mass: 91.224000 reduced_to: 123 - symbol: Zr # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.228213052164449 ] mass: 91.224000 reduced_to: 125 - symbol: Zr # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.228213052164449 ] mass: 91.224000 reduced_to: 125 - symbol: Zr # 127 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 128 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 121 - symbol: Zr # 129 coordinates: [ 0.250000000000000, 0.000000000000000, 0.771786947835551 ] mass: 91.224000 reduced_to: 123 - symbol: Zr # 130 coordinates: [ 0.750000000000000, 0.000000000000000, 0.771786947835551 ] mass: 91.224000 reduced_to: 123 - symbol: Zr # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.728213052164449 ] mass: 91.224000 reduced_to: 125 - symbol: Zr # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728213052164449 ] mass: 91.224000 reduced_to: 125nac: born_effective_charge: - # 1 (Li) - [ 0.937421909090909, -0.276228410000000, -0.007053500000000 ] - [ -0.308366430000000, 0.959578967575758, 0.076614150000000 ] - [ -0.105501140000000, 0.103346150000000, 0.899989209696969 ] - # 2 (Li) - [ 0.937421909090909, 0.276228410000000, -0.007053500000000 ] - [ 0.308366430000000, 0.959578967575758, -0.076614150000000 ] - [ -0.105501140000000, -0.103346150000000, 0.899989209696969 ] - # 3 (Li) - [ 0.937421909090909, -0.276228410000000, 0.007053500000000 ] - [ -0.308366430000000, 0.959578967575758, -0.076614150000000 ] - [ 0.105501140000000, -0.103346150000000, 0.899989209696969 ] - # 4 (Li) - [ 0.937421909090909, 0.276228410000000, 0.007053500000000 ] - [ 0.308366430000000, 0.959578967575758, 0.076614150000000 ] - [ 0.105501140000000, 0.103346150000000, 0.899989209696969 ] - # 5 (Li) - [ 0.937421909090909, 0.276228410000000, -0.007053500000000 ] - [ 0.308366430000000, 0.959578967575758, -0.076614150000000 ] - [ -0.105501140000000, -0.103346150000000, 0.899989209696969 ] - # 6 (Li) - [ 1.131670669090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.057387377575757, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.129113969696970 ] - # 7 (Li) - [ 1.131670669090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.057387377575757, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.129113969696970 ] - # 8 (Li) - [ 1.138707809090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.135234897575757, 0.032575570000000 ] - [ 0.000000000000000, 0.080459490000000, 0.744980759696970 ] - # 9 (Li) - [ 1.138707809090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.135234897575757, 0.032575570000000 ] - [ 0.000000000000000, 0.080459490000000, 0.744980759696970 ] - # 10 (Li) - [ 1.138707809090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.135234897575757, -0.032575570000000 ] - [ 0.000000000000000, -0.080459490000000, 0.744980759696970 ] - # 11 (Li) - [ 1.138707809090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.135234897575757, -0.032575570000000 ] - [ 0.000000000000000, -0.080459490000000, 0.744980759696970 ] - # 12 (Li) - [ 0.937421909090909, 0.276228410000000, 0.007053500000000 ] - [ 0.308366430000000, 0.959578967575758, 0.076614150000000 ] - [ 0.105501140000000, 0.103346150000000, 0.899989209696969 ] - # 13 (Li) - [ 0.937421909090909, -0.276228410000000, -0.007053500000000 ] - [ -0.308366430000000, 0.959578967575758, 0.076614150000000 ] - [ -0.105501140000000, 0.103346150000000, 0.899989209696969 ] - # 14 (Li) - [ 0.937421909090909, -0.276228410000000, 0.007053500000000 ] - [ -0.308366430000000, 0.959578967575758, -0.076614150000000 ] - [ 0.105501140000000, -0.103346150000000, 0.899989209696969 ] - # 15 (O) - [ -1.475635700909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.041387062424242, 0.207523550000000 ] - [ 0.000000000000000, 0.312091950000000, -2.866325310303031 ] - # 16 (O) - [ -1.556549360909090, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.410290232424243, -0.682867030000000 ] - [ 0.000000000000000, -0.843107700000000, -2.145735470303030 ] - # 17 (O) - [ -1.556549360909090, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.410290232424243, 0.682867030000000 ] - [ 0.000000000000000, 0.843107700000000, -2.145735470303030 ] - # 18 (O) - [ -1.556549360909090, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.410290232424243, -0.682867030000000 ] - [ 0.000000000000000, -0.843107700000000, -2.145735470303030 ] - # 19 (O) - [ -1.556549360909090, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.410290232424243, 0.682867030000000 ] - [ 0.000000000000000, 0.843107700000000, -2.145735470303030 ] - # 20 (O) - [ -3.031940260909090, 0.000000000000000, -0.126259990000000 ] - [ 0.000000000000000, -1.670042862424242, 0.000000000000000 ] - [ 0.086472500000000, -0.000000000000000, -1.509076150303030 ] - # 21 (O) - [ -3.031940260909090, 0.000000000000000, 0.126259990000000 ] - [ 0.000000000000000, -1.670042862424242, 0.000000000000000 ] - [ -0.086472500000000, -0.000000000000000, -1.509076150303030 ] - # 22 (O) - [ -3.031940260909090, 0.000000000000000, -0.126259990000000 ] - [ 0.000000000000000, -1.670042862424242, 0.000000000000000 ] - [ 0.086472500000000, -0.000000000000000, -1.509076150303030 ] - # 23 (O) - [ -3.031940260909090, 0.000000000000000, 0.126259990000000 ] - [ 0.000000000000000, -1.670042862424242, 0.000000000000000 ] - [ -0.086472500000000, -0.000000000000000, -1.509076150303030 ] - # 24 (O) - [ -2.869584310909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.525313382424243, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.826489280303031 ] - # 25 (O) - [ -2.869584310909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.525313382424243, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.826489280303031 ] - # 26 (O) - [ -1.475635700909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.041387062424242, -0.207523550000000 ] - [ 0.000000000000000, -0.312091950000000, -2.866325310303031 ] - # 27 (O) - [ -1.475635700909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.041387062424242, -0.207523550000000 ] - [ 0.000000000000000, -0.312091950000000, -2.866325310303031 ] - # 28 (O) - [ -1.475635700909091, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.041387062424242, 0.207523550000000 ] - [ 0.000000000000000, 0.312091950000000, -2.866325310303031 ] - # 29 (K) - [ 1.084177629090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.193002267575758, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.393711159696969 ] - # 30 (K) - [ 1.084177629090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.193002267575758, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.393711159696969 ] - # 31 (Zr) - [ 4.454245509090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.040664777575758, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 5.907801329696968 ] - # 32 (Zr) - [ 4.527760649090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.889245997575758, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.302118989696968 ] - # 33 (Zr) - [ 4.527760649090909, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.889245997575758, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 4.302118989696968 ] dielectric_constant: - [ 3.348905299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.265520750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.452066790000000 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 2 pair_distance: 7.26304956 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 3 pair_distance: 4.82019019 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 4 pair_distance: 8.45478970 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 5 pair_distance: 4.65728908 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 75 pair_distance: 5.17811382 displacements: - [ 0.0070420477664936, 0.0037623414864928, 0.0060211585092436 ] - [ -0.0070420477664936, -0.0037623414864928, -0.0060211585092436 ] displacement_ids: [ 24961, 24962 ] - atom: 76 pair_distance: 2.08493574 displacements: - [ 0.0070420477664936, 0.0037623414864928, 0.0060211585092436 ] - [ -0.0070420477664936, -0.0037623414864928, -0.0060211585092436 ] displacement_ids: [ 24963, 24964 ] - atom: 77 pair_distance: 2.08493574 displacements: - [ 0.0070420477664936, 0.0037623414864928, 0.0060211585092436 ] - [ -0.0070420477664936, -0.0037623414864928, -0.0060211585092436 ] displacement_ids: [ 24965, 24966 ] - atom: 78 pair_distance: 5.17811382 displacements: - [ 0.0070420477664936, 0.0037623414864928, 0.0060211585092436 ] - [ -0.0070420477664936, -0.0037623414864928, -0.0060211585092436 ] displacement_ids: [ 24967, 24968 ] - atom: 81 pair_distance: 2.11308423 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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