# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4784be49-4504-4f08-9803-61a9c1e38b6c/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 Ba4Sn3O10 / Cmce (64) / materials id 772086](https://mdr.nims.go.jp/datasets/e55d02d0-e728-4b2d-b519-77f3cdb235e5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2ac 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 65 coordinates: [ 0.250000000000000, 0.216047117234296, 0.667725304421992 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.216047117234296, 0.667725304421992 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.031314823028493, 0.853727180875570 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.031314823028493, 0.853727180875570 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.468685176971507, 0.353727180875570 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.468685176971507, 0.353727180875570 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.364495433616278, 0.112885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.864495433616278, 0.112885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.364495433616278, 0.387114937828906, 0.537005351326584 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.864495433616278, 0.387114937828906, 0.537005351326584 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.375000000000000, 0.112963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.875000000000000, 0.112963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.375000000000000, 0.387036165870103, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.875000000000000, 0.387036165870103, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.385504566383722, 0.112885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.885504566383722, 0.112885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.385504566383722, 0.387114937828906, 0.962994648673416 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.885504566383722, 0.387114937828906, 0.962994648673416 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.283952882765704, 0.332274695578008 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.283952882765704, 0.332274695578008 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.216047117234296, 0.832274695578008 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.216047117234296, 0.832274695578008 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.468685176971507, 0.146272819124430 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.468685176971507, 0.146272819124430 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.031314823028493, 0.646272819124430 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.031314823028493, 0.646272819124430 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.114495433616277, 0.112885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.614495433616277, 0.112885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.125000000000000, 0.112963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.625000000000000, 0.112963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.135504566383722, 0.112885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.635504566383722, 0.112885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.364495433616278, 0.887114937828906, 0.962994648673416 ] mass: 15.999400 reduced_to: 57 - symbol: O # 98 coordinates: [ 0.864495433616278, 0.887114937828906, 0.962994648673416 ] mass: 15.999400 reduced_to: 57 - symbol: O # 99 coordinates: [ 0.375000000000000, 0.887036165870103, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 100 coordinates: [ 0.875000000000000, 0.887036165870103, 0.750000000000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 101 coordinates: [ 0.385504566383722, 0.887114937828906, 0.537005351326584 ] mass: 15.999400 reduced_to: 61 - symbol: O # 102 coordinates: [ 0.885504566383722, 0.887114937828906, 0.537005351326584 ] mass: 15.999400 reduced_to: 61 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.783952882765704, 0.167725304421992 ] mass: 15.999400 reduced_to: 63 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.783952882765704, 0.167725304421992 ] mass: 15.999400 reduced_to: 63 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.716047117234296, 0.667725304421992 ] mass: 15.999400 reduced_to: 65 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.716047117234296, 0.667725304421992 ] mass: 15.999400 reduced_to: 65 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.531314823028493, 0.853727180875570 ] mass: 15.999400 reduced_to: 67 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.531314823028493, 0.853727180875570 ] mass: 15.999400 reduced_to: 67 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.968685176971507, 0.353727180875570 ] mass: 15.999400 reduced_to: 69 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.968685176971507, 0.353727180875570 ] mass: 15.999400 reduced_to: 69 - symbol: O # 111 coordinates: [ 0.114495433616277, 0.612885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 112 coordinates: [ 0.614495433616277, 0.612885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 71 - symbol: O # 113 coordinates: [ 0.114495433616277, 0.887114937828906, 0.537005351326584 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.614495433616277, 0.887114937828906, 0.537005351326584 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.125000000000000, 0.612963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 116 coordinates: [ 0.625000000000000, 0.612963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 117 coordinates: [ 0.125000000000000, 0.887036165870103, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 118 coordinates: [ 0.625000000000000, 0.887036165870103, 0.750000000000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 119 coordinates: [ 0.135504566383722, 0.612885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 79 - symbol: O # 120 coordinates: [ 0.635504566383722, 0.612885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 79 - symbol: O # 121 coordinates: [ 0.135504566383722, 0.887114937828906, 0.962994648673416 ] mass: 15.999400 reduced_to: 81 - symbol: O # 122 coordinates: [ 0.635504566383722, 0.887114937828906, 0.962994648673416 ] mass: 15.999400 reduced_to: 81 - symbol: O # 123 coordinates: [ 0.250000000000000, 0.783952882765704, 0.332274695578008 ] mass: 15.999400 reduced_to: 83 - symbol: O # 124 coordinates: [ 0.750000000000000, 0.783952882765704, 0.332274695578008 ] mass: 15.999400 reduced_to: 83 - symbol: O # 125 coordinates: [ 0.250000000000000, 0.716047117234296, 0.832274695578008 ] mass: 15.999400 reduced_to: 85 - symbol: O # 126 coordinates: [ 0.750000000000000, 0.716047117234296, 0.832274695578008 ] mass: 15.999400 reduced_to: 85 - symbol: O # 127 coordinates: [ 0.250000000000000, 0.968685176971507, 0.146272819124430 ] mass: 15.999400 reduced_to: 87 - symbol: O # 128 coordinates: [ 0.750000000000000, 0.968685176971507, 0.146272819124430 ] mass: 15.999400 reduced_to: 87 - symbol: O # 129 coordinates: [ 0.250000000000000, 0.531314823028493, 0.646272819124430 ] mass: 15.999400 reduced_to: 89 - symbol: O # 130 coordinates: [ 0.750000000000000, 0.531314823028493, 0.646272819124430 ] mass: 15.999400 reduced_to: 89 - symbol: O # 131 coordinates: [ 0.364495433616278, 0.612885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 91 - symbol: O # 132 coordinates: [ 0.864495433616278, 0.612885062171094, 0.462994648673416 ] mass: 15.999400 reduced_to: 91 - symbol: O # 133 coordinates: [ 0.375000000000000, 0.612963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 134 coordinates: [ 0.875000000000000, 0.612963834129897, 0.250000000000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 135 coordinates: [ 0.385504566383722, 0.612885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 95 - symbol: O # 136 coordinates: [ 0.885504566383722, 0.612885062171094, 0.037005351326584 ] mass: 15.999400 reduced_to: 95nac: born_effective_charge: - # 1 (Ba) - [ 2.616377180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.030460119411764, 0.275119130000000 ] - [ 0.000000000000000, 0.273653610000000, 2.577962218823531 ] - # 2 (Ba) - [ 2.726808400000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.003106839411764, 0.052288780000000 ] - [ 0.000000000000000, 0.189480800000000, 2.540496238823530 ] - # 3 (Ba) - [ 2.726808400000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.003106839411764, -0.052288780000000 ] - [ 0.000000000000000, -0.189480800000000, 2.540496238823530 ] - # 4 (Ba) - [ 2.616377180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.030460119411764, -0.275119130000000 ] - [ 0.000000000000000, -0.273653610000000, 2.577962218823531 ] - # 5 (Ba) - [ 2.726808400000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.003106839411764, 0.052288780000000 ] - [ 0.000000000000000, 0.189480800000000, 2.540496238823530 ] - # 6 (Ba) - [ 2.616377180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.030460119411764, -0.275119130000000 ] - [ 0.000000000000000, -0.273653610000000, 2.577962218823531 ] - # 7 (Ba) - [ 2.726808400000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.003106839411764, -0.052288780000000 ] - [ 0.000000000000000, -0.189480800000000, 2.540496238823530 ] - # 8 (Ba) - [ 2.616377180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.030460119411764, 0.275119130000000 ] - [ 0.000000000000000, 0.273653610000000, 2.577962218823531 ] - # 9 (Sn) - [ 2.959098800000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.497486189411766, 0.379241420000000 ] - [ 0.000000000000000, 0.817058180000000, 3.880542178823529 ] - # 10 (Sn) - [ 3.759879230000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.606312519411765, 0.379157850000000 ] - [ 0.000000000000000, 0.320515800000000, 3.989005268823530 ] - # 11 (Sn) - [ 3.759879230000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.606312519411765, -0.379157850000000 ] - [ 0.000000000000000, -0.320515800000000, 3.989005268823530 ] - # 12 (Sn) - [ 2.959098800000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.497486189411766, -0.379241420000000 ] - [ 0.000000000000000, -0.817058180000000, 3.880542178823529 ] - # 13 (Sn) - [ 3.759879230000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.606312519411765, 0.379157850000000 ] - [ 0.000000000000000, 0.320515800000000, 3.989005268823530 ] - # 14 (Sn) - [ 3.759879230000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.606312519411765, -0.379157850000000 ] - [ 0.000000000000000, -0.320515800000000, 3.989005268823530 ] - # 15 (O) - [ -2.112056950000000, 0.229583900000000, 0.035662330000000 ] - [ 0.191041710000000, -2.119422750588235, -0.150865050000000 ] - [ -0.029999720000000, -0.317382300000000, -2.208089201176470 ] - # 16 (O) - [ -2.655803810000001, 0.000000000000000, 0.720853410000000 ] - [ 0.000000000000000, -1.745629600588237, 0.000000000000000 ] - [ 0.736236910000000, 0.000000000000000, -2.505331401176470 ] - # 17 (O) - [ -2.112056950000000, -0.229583900000000, 0.035662330000000 ] - [ -0.191041710000000, -2.119422750588235, 0.150865050000000 ] - [ -0.029999720000000, 0.317382300000000, -2.208089201176470 ] - # 18 (O) - [ -1.908249959999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.956037550588236, -0.001182160000000 ] - [ 0.000000000000000, 0.080038100000000, -1.761419041176470 ] - # 19 (O) - [ -1.908249959999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.956037550588236, 0.001182160000000 ] - [ 0.000000000000000, -0.080038100000000, -1.761419041176470 ] - # 20 (O) - [ -1.794446539999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.448109920588236, 0.042454970000000 ] - [ 0.000000000000000, -0.150631600000000, -2.364805971176470 ] - # 21 (O) - [ -1.794446539999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.448109920588236, -0.042454970000000 ] - [ 0.000000000000000, 0.150631600000000, -2.364805971176470 ] - # 22 (O) - [ -2.112056950000000, -0.229583900000000, -0.035662330000000 ] - [ -0.191041710000000, -2.119422750588235, -0.150865050000000 ] - [ 0.029999720000000, -0.317382300000000, -2.208089201176470 ] - # 23 (O) - [ -2.112056950000000, 0.229583900000000, -0.035662330000000 ] - [ 0.191041710000000, -2.119422750588235, 0.150865050000000 ] - [ 0.029999720000000, 0.317382300000000, -2.208089201176470 ] - # 24 (O) - [ -2.655803810000001, 0.000000000000000, -0.720853410000000 ] - [ 0.000000000000000, -1.745629600588237, 0.000000000000000 ] - [ -0.736236910000000, 0.000000000000000, -2.505331401176470 ] - # 25 (O) - [ -2.655803810000001, 0.000000000000000, -0.720853410000000 ] - [ 0.000000000000000, -1.745629600588237, 0.000000000000000 ] - [ -0.736236910000000, 0.000000000000000, -2.505331401176470 ] - # 26 (O) - [ -2.112056950000000, 0.229583900000000, -0.035662330000000 ] - [ 0.191041710000000, -2.119422750588235, 0.150865050000000 ] - [ 0.029999720000000, 0.317382300000000, -2.208089201176470 ] - # 27 (O) - [ -2.112056950000000, -0.229583900000000, -0.035662330000000 ] - [ -0.191041710000000, -2.119422750588235, -0.150865050000000 ] - [ 0.029999720000000, -0.317382300000000, -2.208089201176470 ] - # 28 (O) - [ -1.908249959999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.956037550588236, 0.001182160000000 ] - [ 0.000000000000000, -0.080038100000000, -1.761419041176470 ] - # 29 (O) - [ -1.908249959999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.956037550588236, -0.001182160000000 ] - [ 0.000000000000000, 0.080038100000000, -1.761419041176470 ] - # 30 (O) - [ -1.794446539999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.448109920588236, 0.042454970000000 ] - [ 0.000000000000000, -0.150631600000000, -2.364805971176470 ] - # 31 (O) - [ -1.794446539999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.448109920588236, -0.042454970000000 ] - [ 0.000000000000000, 0.150631600000000, -2.364805971176470 ] - # 32 (O) - [ -2.112056950000000, -0.229583900000000, 0.035662330000000 ] - [ -0.191041710000000, -2.119422750588235, 0.150865050000000 ] - [ -0.029999720000000, 0.317382300000000, -2.208089201176470 ] - # 33 (O) - [ -2.655803810000001, 0.000000000000000, 0.720853410000000 ] - [ 0.000000000000000, -1.745629600588237, 0.000000000000000 ] - [ 0.736236910000000, 0.000000000000000, -2.505331401176470 ] - # 34 (O) - [ -2.112056950000000, 0.229583900000000, 0.035662330000000 ] - [ 0.191041710000000, -2.119422750588235, -0.150865050000000 ] - [ -0.029999720000000, -0.317382300000000, -2.208089201176470 ] dielectric_constant: - [ 4.028818320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.270005300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.167556650000001 ] 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 2 pair_distance: 5.97212487 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 3 pair_distance: 4.30799129 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: 4 pair_distance: 7.36376700 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: 5 pair_distance: 4.79222476 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 109 pair_distance: 7.90618795 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: [ 16089, 16090, 16091, 16092, 16093, 16094 ] - atom: 110 pair_distance: 9.04652313 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: [ 16095, 16096, 16097, 16098, 16099, 16100 ] - 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atom: 129 pair_distance: 5.05194744 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: [ 16209, 16210, 16211, 16212, 16213, 16214 ] - atom: 130 pair_distance: 6.46967353 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: [ 16215, 16216, 16217, 16218, 16219, 16220 ] - atom: 131 pair_distance: 8.11430265 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: [ 16221, 16222, 16223, 16224, 16225, 16226 ] - atom: 132 pair_distance: 8.11430265 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: [ 16227, 16228, 16229, 16230, 16231, 16232 ] - atom: 133 pair_distance: 5.88108592 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: [ 16233, 16234, 16235, 16236, 16237, 16238 ] - atom: 134 pair_distance: 5.75226360 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: [ 16239, 16240, 16241, 16242, 16243, 16244 ] - 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