# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/3527a074-2084-47ee-8d46-77c9b4af3000/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 Na4Cd3Se5 / Pnma (62) / materials id 28851](https://mdr.nims.go.jp/datasets/a6a2a581-519f-44c4-b00b-f5a990c6d41d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 13.943233390000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Se # 54 coordinates: [ 0.862448702997670, 0.916666666666667, 0.248515401705772 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 55 coordinates: [ 0.362448702997670, 0.250000000000000, 0.251484598294228 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.362448702997670, 0.583333333333333, 0.251484598294228 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.362448702997670, 0.916666666666667, 0.251484598294228 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.637551297002330, 0.083333333333333, 0.748515401705772 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.637551297002330, 0.416666666666667, 0.748515401705772 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 60 coordinates: [ 0.637551297002330, 0.750000000000000, 0.748515401705772 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 61 coordinates: [ 0.647258995892293, 0.250000000000000, 0.531345780168817 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.647258995892293, 0.583333333333333, 0.531345780168817 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.647258995892293, 0.916666666666667, 0.531345780168817 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.352741004107707, 0.083333333333333, 0.468654219831183 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.352741004107707, 0.416666666666667, 0.468654219831183 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 66 coordinates: [ 0.352741004107707, 0.750000000000000, 0.468654219831183 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 67 coordinates: [ 0.147258995892293, 0.250000000000000, 0.968654219831183 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.147258995892293, 0.583333333333333, 0.968654219831183 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.147258995892293, 0.916666666666667, 0.968654219831183 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.852741004107707, 0.083333333333333, 0.031345780168817 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.852741004107707, 0.416666666666667, 0.031345780168817 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 72 coordinates: [ 0.852741004107707, 0.750000000000000, 0.031345780168817 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 73 coordinates: [ 0.616632326261563, 0.250000000000000, 0.155766340068546 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.616632326261563, 0.583333333333333, 0.155766340068546 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.616632326261563, 0.916666666666667, 0.155766340068546 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.383367673738437, 0.083333333333333, 0.844233659931454 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 77 coordinates: [ 0.383367673738437, 0.416666666666667, 0.844233659931454 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 78 coordinates: [ 0.383367673738437, 0.750000000000000, 0.844233659931454 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 79 coordinates: [ 0.116632326261564, 0.250000000000000, 0.344233659931454 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.116632326261564, 0.583333333333333, 0.344233659931454 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.116632326261564, 0.916666666666667, 0.344233659931454 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.883367673738437, 0.083333333333333, 0.655766340068546 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.883367673738437, 0.416666666666667, 0.655766340068546 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.883367673738437, 0.750000000000000, 0.655766340068546 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.605120011760604, 0.250000000000000, 0.946708639675743 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.605120011760604, 0.583333333333333, 0.946708639675743 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.605120011760604, 0.916666666666667, 0.946708639675743 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.394879988239396, 0.083333333333333, 0.053291360324257 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 89 coordinates: [ 0.394879988239396, 0.416666666666667, 0.053291360324257 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 90 coordinates: [ 0.394879988239396, 0.750000000000000, 0.053291360324257 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 91 coordinates: [ 0.105120011760604, 0.250000000000000, 0.553291360324257 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.105120011760604, 0.583333333333333, 0.553291360324257 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.105120011760604, 0.916666666666667, 0.553291360324257 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.894879988239396, 0.083333333333333, 0.446708639675743 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 95 coordinates: [ 0.894879988239396, 0.416666666666667, 0.446708639675743 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 96 coordinates: [ 0.894879988239396, 0.750000000000000, 0.446708639675743 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 97 coordinates: [ 0.114249729071251, 0.083333333333333, 0.151420915328265 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.114249729071251, 0.416666666666667, 0.151420915328265 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.114249729071251, 0.750000000000000, 0.151420915328265 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.885750270928749, 0.250000000000000, 0.848579084671734 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 101 coordinates: [ 0.885750270928749, 0.583333333333333, 0.848579084671734 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 102 coordinates: [ 0.885750270928749, 0.916666666666667, 0.848579084671734 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 103 coordinates: [ 0.137551297002330, 0.083333333333333, 0.751484598294228 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.137551297002330, 0.416666666666667, 0.751484598294228 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.137551297002330, 0.750000000000000, 0.751484598294228 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.385750270928749, 0.250000000000000, 0.651420915328266 ] mass: 78.960000 reduced_to: 106 - symbol: Se # 107 coordinates: [ 0.385750270928749, 0.583333333333333, 0.651420915328266 ] mass: 78.960000 reduced_to: 106 - symbol: Se # 108 coordinates: [ 0.385750270928749, 0.916666666666667, 0.651420915328266 ] mass: 78.960000 reduced_to: 106 - symbol: Cd # 109 coordinates: [ 0.074325879973447, 0.083333333333333, 0.628673524749627 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 110 coordinates: [ 0.074325879973447, 0.416666666666667, 0.628673524749627 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 111 coordinates: [ 0.074325879973447, 0.750000000000000, 0.628673524749627 ] mass: 112.411000 reduced_to: 109 - symbol: Cd # 112 coordinates: [ 0.925674120026553, 0.250000000000000, 0.371326475250373 ] mass: 112.411000 reduced_to: 112 - symbol: Cd # 113 coordinates: [ 0.925674120026553, 0.583333333333333, 0.371326475250373 ] mass: 112.411000 reduced_to: 112 - symbol: Cd # 114 coordinates: [ 0.925674120026553, 0.916666666666667, 0.371326475250373 ] mass: 112.411000 reduced_to: 112 - symbol: Cd # 115 coordinates: [ 0.574325879973447, 0.083333333333333, 0.871326475250373 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 116 coordinates: [ 0.574325879973447, 0.416666666666667, 0.871326475250373 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 117 coordinates: [ 0.574325879973447, 0.750000000000000, 0.871326475250373 ] mass: 112.411000 reduced_to: 115 - symbol: Cd # 118 coordinates: [ 0.425674120026553, 0.250000000000000, 0.128673524749627 ] mass: 112.411000 reduced_to: 118 - symbol: Cd # 119 coordinates: [ 0.425674120026553, 0.583333333333333, 0.128673524749627 ] mass: 112.411000 reduced_to: 118 - symbol: Cd # 120 coordinates: [ 0.425674120026553, 0.916666666666667, 0.128673524749627 ] mass: 112.411000 reduced_to: 118 - symbol: Cd # 121 coordinates: [ 0.817648443720939, 0.083333333333333, 0.783407519732692 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 122 coordinates: [ 0.817648443720939, 0.416666666666667, 0.783407519732692 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 123 coordinates: [ 0.817648443720939, 0.750000000000000, 0.783407519732692 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 124 coordinates: [ 0.182351556279061, 0.250000000000000, 0.216592480267308 ] mass: 112.411000 reduced_to: 124 - symbol: Cd # 125 coordinates: [ 0.182351556279061, 0.583333333333333, 0.216592480267308 ] mass: 112.411000 reduced_to: 124 - symbol: Cd # 126 coordinates: [ 0.182351556279061, 0.916666666666667, 0.216592480267308 ] mass: 112.411000 reduced_to: 124 - symbol: Cd # 127 coordinates: [ 0.317648443720939, 0.083333333333333, 0.716592480267308 ] mass: 112.411000 reduced_to: 127 - symbol: Cd # 128 coordinates: [ 0.317648443720939, 0.416666666666667, 0.716592480267308 ] mass: 112.411000 reduced_to: 127 - symbol: Cd # 129 coordinates: [ 0.317648443720939, 0.750000000000000, 0.716592480267308 ] mass: 112.411000 reduced_to: 127 - symbol: Cd # 130 coordinates: [ 0.682351556279061, 0.250000000000000, 0.283407519732692 ] mass: 112.411000 reduced_to: 130 - symbol: Cd # 131 coordinates: [ 0.682351556279061, 0.583333333333333, 0.283407519732692 ] mass: 112.411000 reduced_to: 130 - symbol: Cd # 132 coordinates: [ 0.682351556279061, 0.916666666666667, 0.283407519732692 ] mass: 112.411000 reduced_to: 130 - symbol: Cd # 133 coordinates: [ 0.707099294247425, 0.083333333333333, 0.463917243862195 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 134 coordinates: [ 0.707099294247425, 0.416666666666667, 0.463917243862195 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 135 coordinates: [ 0.707099294247425, 0.750000000000000, 0.463917243862195 ] mass: 112.411000 reduced_to: 133 - symbol: Cd # 136 coordinates: [ 0.292900705752575, 0.250000000000000, 0.536082756137805 ] mass: 112.411000 reduced_to: 136 - symbol: Cd # 137 coordinates: [ 0.292900705752575, 0.583333333333333, 0.536082756137805 ] mass: 112.411000 reduced_to: 136 - symbol: Cd # 138 coordinates: [ 0.292900705752575, 0.916666666666667, 0.536082756137805 ] mass: 112.411000 reduced_to: 136 - symbol: Cd # 139 coordinates: [ 0.207099294247425, 0.083333333333333, 0.036082756137805 ] mass: 112.411000 reduced_to: 139 - symbol: Cd # 140 coordinates: [ 0.207099294247425, 0.416666666666667, 0.036082756137805 ] mass: 112.411000 reduced_to: 139 - symbol: Cd # 141 coordinates: [ 0.207099294247425, 0.750000000000000, 0.036082756137805 ] mass: 112.411000 reduced_to: 139 - symbol: Cd # 142 coordinates: [ 0.792900705752575, 0.250000000000000, 0.963917243862195 ] mass: 112.411000 reduced_to: 142 - symbol: Cd # 143 coordinates: [ 0.792900705752575, 0.583333333333333, 0.963917243862195 ] mass: 112.411000 reduced_to: 142 - symbol: Cd # 144 coordinates: [ 0.792900705752575, 0.916666666666667, 0.963917243862195 ] mass: 112.411000 reduced_to: 142nac: born_effective_charge: - # 1 (Na) - [ 1.233713110833333, 0.000000000000000, 0.058406200000000 ] - [ 0.000000000000000, 1.211307919166667, 0.000000000000000 ] - [ -0.062714550000000, 0.000000000000000, 1.356952269166667 ] - # 2 (Na) - [ 1.233713110833333, 0.000000000000000, 0.058406200000000 ] - [ 0.000000000000000, 1.211307919166667, 0.000000000000000 ] - [ -0.062714550000000, 0.000000000000000, 1.356952269166667 ] - # 3 (Na) - [ 1.233713110833333, 0.000000000000000, -0.058406200000000 ] - [ 0.000000000000000, 1.211307919166667, 0.000000000000000 ] - [ 0.062714550000000, 0.000000000000000, 1.356952269166667 ] - # 4 (Na) - [ 1.233713110833333, 0.000000000000000, -0.058406200000000 ] - [ 0.000000000000000, 1.211307919166667, 0.000000000000000 ] - [ 0.062714550000000, 0.000000000000000, 1.356952269166667 ] - # 5 (Na) - [ 1.127899700833333, 0.000000000000000, -0.276094670000000 ] - [ 0.000000000000000, 1.284536599166667, 0.000000000000000 ] - [ -0.271733290000000, 0.000000000000000, 1.551783119166667 ] - # 6 (Na) - [ 1.127899700833333, 0.000000000000000, -0.276094670000000 ] - [ 0.000000000000000, 1.284536599166667, 0.000000000000000 ] - [ -0.271733290000000, 0.000000000000000, 1.551783119166667 ] - # 7 (Na) - [ 1.127899700833333, 0.000000000000000, 0.276094670000000 ] - [ 0.000000000000000, 1.284536599166667, 0.000000000000000 ] - [ 0.271733290000000, 0.000000000000000, 1.551783119166667 ] - # 8 (Na) - [ 1.127899700833333, 0.000000000000000, 0.276094670000000 ] - [ 0.000000000000000, 1.284536599166667, 0.000000000000000 ] - [ 0.271733290000000, 0.000000000000000, 1.551783119166667 ] - # 9 (Na) - [ 1.624522780833333, 0.000000000000000, -0.068389530000000 ] - [ 0.000000000000000, 1.376975229166667, 0.000000000000000 ] - [ -0.471041100000000, 0.000000000000000, 1.229708409166667 ] - # 10 (Na) - [ 1.624522780833333, 0.000000000000000, -0.068389530000000 ] - [ 0.000000000000000, 1.376975229166667, 0.000000000000000 ] - [ -0.471041100000000, 0.000000000000000, 1.229708409166667 ] - # 11 (Na) - [ 1.624522780833333, 0.000000000000000, 0.068389530000000 ] - [ 0.000000000000000, 1.376975229166667, 0.000000000000000 ] - [ 0.471041100000000, 0.000000000000000, 1.229708409166667 ] - # 12 (Na) - [ 1.624522780833333, 0.000000000000000, 0.068389530000000 ] - [ 0.000000000000000, 1.376975229166667, 0.000000000000000 ] - [ 0.471041100000000, 0.000000000000000, 1.229708409166667 ] - # 13 (Na) - [ 1.227965230833333, 0.000000000000000, -0.146011940000000 ] - [ 0.000000000000000, 1.200496299166667, 0.000000000000000 ] - [ -0.180228490000000, 0.000000000000000, 0.856726609166667 ] - # 14 (Na) - [ 1.227965230833333, 0.000000000000000, -0.146011940000000 ] - [ 0.000000000000000, 1.200496299166667, 0.000000000000000 ] - [ -0.180228490000000, 0.000000000000000, 0.856726609166667 ] - # 15 (Na) - [ 1.227965230833333, 0.000000000000000, 0.146011940000000 ] - [ 0.000000000000000, 1.200496299166667, 0.000000000000000 ] - [ 0.180228490000000, 0.000000000000000, 0.856726609166667 ] - # 16 (Na) - [ 1.227965230833333, 0.000000000000000, 0.146011940000000 ] - [ 0.000000000000000, 1.200496299166667, 0.000000000000000 ] - [ 0.180228490000000, 0.000000000000000, 0.856726609166667 ] - # 17 (Se) - [ -1.634042199166667, 0.000000000000000, -0.412478970000000 ] - [ 0.000000000000000, -3.019648290833334, 0.000000000000000 ] - [ 0.008524690000000, 0.000000000000000, -2.311196190833333 ] - # 18 (Se) - [ -2.740879299166667, 0.000000000000000, -0.763905190000000 ] - [ 0.000000000000000, -1.403107620833333, 0.000000000000000 ] - [ -0.272625260000000, 0.000000000000000, -2.094706510833333 ] - # 19 (Se) - [ -2.740879299166667, 0.000000000000000, 0.763905190000000 ] - [ 0.000000000000000, -1.403107620833333, 0.000000000000000 ] - [ 0.272625260000000, 0.000000000000000, -2.094706510833333 ] - # 20 (Se) - [ -2.740879299166667, 0.000000000000000, 0.763905190000000 ] - [ 0.000000000000000, -1.403107620833333, 0.000000000000000 ] - [ 0.272625260000000, 0.000000000000000, -2.094706510833333 ] - # 21 (Se) - [ -2.011748329166667, 0.000000000000000, 0.013736120000000 ] - [ 0.000000000000000, -3.278780580833333, 0.000000000000000 ] - [ 0.368855750000000, 0.000000000000000, -2.175743680833333 ] - # 22 (Se) - [ -2.011748329166667, 0.000000000000000, 0.013736120000000 ] - [ 0.000000000000000, -3.278780580833333, 0.000000000000000 ] - [ 0.368855750000000, 0.000000000000000, -2.175743680833333 ] - # 23 (Se) - [ -2.011748329166667, 0.000000000000000, -0.013736120000000 ] - [ 0.000000000000000, -3.278780580833333, 0.000000000000000 ] - [ -0.368855750000000, 0.000000000000000, -2.175743680833333 ] - # 24 (Se) - [ -2.011748329166667, 0.000000000000000, -0.013736120000000 ] - [ 0.000000000000000, -3.278780580833333, 0.000000000000000 ] - [ -0.368855750000000, 0.000000000000000, -2.175743680833333 ] - # 25 (Se) - [ -3.005423799166666, 0.000000000000000, -0.691559330000000 ] - [ 0.000000000000000, -1.739366960833333, 0.000000000000000 ] - [ -0.361948120000000, 0.000000000000000, -2.434885590833333 ] - # 26 (Se) - [ -3.005423799166666, 0.000000000000000, -0.691559330000000 ] - [ 0.000000000000000, -1.739366960833333, 0.000000000000000 ] - [ -0.361948120000000, 0.000000000000000, -2.434885590833333 ] - # 27 (Se) - [ -3.005423799166666, 0.000000000000000, 0.691559330000000 ] - [ 0.000000000000000, -1.739366960833333, 0.000000000000000 ] - [ 0.361948120000000, 0.000000000000000, -2.434885590833333 ] - # 28 (Se) - [ -3.005423799166666, 0.000000000000000, 0.691559330000000 ] - [ 0.000000000000000, -1.739366960833333, 0.000000000000000 ] - [ 0.361948120000000, 0.000000000000000, -2.434885590833333 ] - # 29 (Se) - [ -2.167681759166667, 0.000000000000000, -0.213207220000000 ] - [ 0.000000000000000, -2.941532160833334, 0.000000000000000 ] - [ -0.330108750000000, 0.000000000000000, -1.888317470833333 ] - # 30 (Se) - [ -2.167681759166667, 0.000000000000000, -0.213207220000000 ] - [ 0.000000000000000, -2.941532160833334, 0.000000000000000 ] - [ -0.330108750000000, 0.000000000000000, -1.888317470833333 ] - # 31 (Se) - [ -2.167681759166667, 0.000000000000000, 0.213207220000000 ] - [ 0.000000000000000, -2.941532160833334, 0.000000000000000 ] - [ 0.330108750000000, 0.000000000000000, -1.888317470833333 ] - # 32 (Se) - [ -2.167681759166667, 0.000000000000000, 0.213207220000000 ] - [ 0.000000000000000, -2.941532160833334, 0.000000000000000 ] - [ 0.330108750000000, 0.000000000000000, -1.888317470833333 ] - # 33 (Se) - [ -1.634042199166667, 0.000000000000000, 0.412478970000000 ] - [ 0.000000000000000, -3.019648290833334, 0.000000000000000 ] - [ -0.008524690000000, 0.000000000000000, -2.311196190833333 ] - # 34 (Se) - [ -1.634042199166667, 0.000000000000000, 0.412478970000000 ] - [ 0.000000000000000, -3.019648290833334, 0.000000000000000 ] - [ -0.008524690000000, 0.000000000000000, -2.311196190833333 ] - # 35 (Se) - [ -2.740879299166667, 0.000000000000000, -0.763905190000000 ] - [ 0.000000000000000, -1.403107620833333, 0.000000000000000 ] - [ -0.272625260000000, 0.000000000000000, -2.094706510833333 ] - # 36 (Se) - [ -1.634042199166667, 0.000000000000000, -0.412478970000000 ] - [ 0.000000000000000, -3.019648290833334, 0.000000000000000 ] - [ 0.008524690000000, 0.000000000000000, -2.311196190833333 ] - # 37 (Cd) - [ 2.154981710833333, 0.000000000000000, 0.455262570000000 ] - [ 0.000000000000000, 2.407768439166666, 0.000000000000000 ] - [ -0.262889720000000, 0.000000000000000, 1.932835039166667 ] - # 38 (Cd) - [ 2.154981710833333, 0.000000000000000, 0.455262570000000 ] - [ 0.000000000000000, 2.407768439166666, 0.000000000000000 ] - [ -0.262889720000000, 0.000000000000000, 1.932835039166667 ] - # 39 (Cd) - [ 2.154981710833333, 0.000000000000000, -0.455262570000000 ] - [ 0.000000000000000, 2.407768439166666, 0.000000000000000 ] - [ 0.262889720000000, 0.000000000000000, 1.932835039166667 ] - # 40 (Cd) - [ 2.154981710833333, 0.000000000000000, -0.455262570000000 ] - [ 0.000000000000000, 2.407768439166666, 0.000000000000000 ] - [ 0.262889720000000, 0.000000000000000, 1.932835039166667 ] - # 41 (Cd) - [ 2.080490310833333, 0.000000000000000, -0.458540190000000 ] - [ 0.000000000000000, 2.443466199166667, 0.000000000000000 ] - [ -0.108534910000000, 0.000000000000000, 1.981983479166667 ] - # 42 (Cd) - [ 2.080490310833333, 0.000000000000000, -0.458540190000000 ] - [ 0.000000000000000, 2.443466199166667, 0.000000000000000 ] - [ -0.108534910000000, 0.000000000000000, 1.981983479166667 ] - # 43 (Cd) - [ 2.080490310833333, 0.000000000000000, 0.458540190000000 ] - [ 0.000000000000000, 2.443466199166667, 0.000000000000000 ] - [ 0.108534910000000, 0.000000000000000, 1.981983479166667 ] - # 44 (Cd) - [ 2.080490310833333, 0.000000000000000, 0.458540190000000 ] - [ 0.000000000000000, 2.443466199166667, 0.000000000000000 ] - [ 0.108534910000000, 0.000000000000000, 1.981983479166667 ] - # 45 (Cd) - [ 2.110202540833333, 0.000000000000000, 0.223641740000000 ] - [ 0.000000000000000, 2.457884929166667, 0.000000000000000 ] - [ -0.062910170000000, 0.000000000000000, 1.994860519166667 ] - # 46 (Cd) - [ 2.110202540833333, 0.000000000000000, 0.223641740000000 ] - [ 0.000000000000000, 2.457884929166667, 0.000000000000000 ] - [ -0.062910170000000, 0.000000000000000, 1.994860519166667 ] - # 47 (Cd) - [ 2.110202540833333, 0.000000000000000, -0.223641740000000 ] - [ 0.000000000000000, 2.457884929166667, 0.000000000000000 ] - [ 0.062910170000000, 0.000000000000000, 1.994860519166667 ] - # 48 (Cd) - [ 2.110202540833333, 0.000000000000000, -0.223641740000000 ] - [ 0.000000000000000, 2.457884929166667, 0.000000000000000 ] - [ 0.062910170000000, 0.000000000000000, 1.994860519166667 ] dielectric_constant: - [ 8.911581520000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.213697620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.672790940000000 ] 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: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 2 pair_distance: 4.24200461 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 ] - 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[ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 8 pair_distance: 8.81022458 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 10 pair_distance: 10.31121795 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: [ 103, 104, 105, 106, 107, 108 ] - atom: 11 pair_distance: 11.92939319 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 13 pair_distance: 3.25031812 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 14 pair_distance: 5.34407813 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: [ 117, 118, 119, 120, 121, 122 ] - atom: 16 pair_distance: 7.34441522 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: [ 123, 124, 125, 126, 127, 128 ] - atom: 17 pair_distance: 9.48312402 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 19 pair_distance: 7.35400188 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 20 pair_distance: 8.48975540 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: [ 137, 138, 139, 140, 141, 142 ] - atom: 22 pair_distance: 8.15438740 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 23 pair_distance: 10.12340062 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 25 pair_distance: 9.12862737 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 26 pair_distance: 10.06610356 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 28 pair_distance: 6.77543766 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 29 pair_distance: 9.04962771 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 31 pair_distance: 5.91964729 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 32 pair_distance: 7.28263875 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: [ 177, 178, 179, 180, 181, 182 ] - atom: 34 pair_distance: 4.08103151 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: [ 183, 184, 185, 186, 187, 188 ] - atom: 35 pair_distance: 7.25562019 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 37 pair_distance: 3.74563372 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 38 pair_distance: 5.65900831 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: [ 197, 198, 199, 200, 201, 202 ] - atom: 40 pair_distance: 9.54399577 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: [ 203, 204, 205, 206, 207, 208 ] - atom: 41 pair_distance: 11.27284620 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 209, 210, 211, 212 ] - atom: 43 pair_distance: 4.04000692 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 213, 214, 215, 216 ] - atom: 44 pair_distance: 5.85800811 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: [ 217, 218, 219, 220, 221, 222 ] - atom: 46 pair_distance: 9.16673176 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: [ 223, 224, 225, 226, 227, 228 ] - atom: 47 pair_distance: 10.95528080 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 229, 230, 231, 232 ] - atom: 49 pair_distance: 4.29701437 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 233, 234, 235, 236 ] - atom: 50 pair_distance: 6.03812352 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: [ 237, 238, 239, 240, 241, 242 ] - atom: 52 pair_distance: 2.92492460 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: [ 243, 244, 245, 246, 247, 248 ] - atom: 53 pair_distance: 6.67415838 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 249, 250, 251, 252 ] - atom: 55 pair_distance: 6.39242929 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: [ 253, 254, 255, 256, 257, 258 ] - atom: 56 pair_distance: 8.76654769 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 259, 260, 261, 262 ] - atom: 58 pair_distance: 8.65441394 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 273, 274, 275, 276, 277, 278 ] - atom: 62 pair_distance: 9.86883012 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 279, 280, 281, 282 ] - atom: 64 pair_distance: 8.47444711 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 283, 284, 285, 286 ] - atom: 65 pair_distance: 9.47685902 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 299, 300, 301, 302 ] - atom: 70 pair_distance: 2.93335430 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 303, 304, 305, 306 ] - atom: 71 pair_distance: 5.15743837 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: [ 307, 308, 309, 310, 311, 312 ] - atom: 73 pair_distance: 3.09717006 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: [ 313, 314, 315, 316, 317, 318 ] - atom: 74 pair_distance: 6.75141975 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 319, 320, 321, 322 ] - atom: 76 pair_distance: 8.51665977 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 323, 324, 325, 326 ] - atom: 77 pair_distance: 9.51462541 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: [ 327, 328, 329, 330, 331, 332 ] - atom: 79 pair_distance: 6.28413630 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: [ 333, 334, 335, 336, 337, 338 ] - 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atom: 91 pair_distance: 8.26512796 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: [ 16165, 16166, 16167, 16168, 16169, 16170 ] - atom: 92 pair_distance: 10.21281285 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: [ 16171, 16172, 16173, 16174, 16175, 16176 ] - 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atom: 97 pair_distance: 8.02142042 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: [ 16201, 16202, 16203, 16204, 16205, 16206 ] - atom: 98 pair_distance: 9.07401723 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: [ 16207, 16208, 16209, 16210, 16211, 16212 ] - atom: 99 pair_distance: 9.07401723 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: [ 16213, 16214, 16215, 16216, 16217, 16218 ] - atom: 100 pair_distance: 10.95715003 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: [ 16219, 16220, 16221, 16222, 16223, 16224 ] - atom: 101 pair_distance: 12.49193112 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: [ 16225, 16226, 16227, 16228, 16229, 16230 ] - atom: 102 pair_distance: 10.95715003 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: [ 16231, 16232, 16233, 16234, 16235, 16236 ] - atom: 103 pair_distance: 10.48382145 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: [ 16237, 16238, 16239, 16240, 16241, 16242 ] - atom: 104 pair_distance: 11.30951437 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: [ 16243, 16244, 16245, 16246, 16247, 16248 ] - atom: 105 pair_distance: 11.30951437 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: [ 16249, 16250, 16251, 16252, 16253, 16254 ] - atom: 106 pair_distance: 7.19623446 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: [ 16255, 16256, 16257, 16258, 16259, 16260 ] - atom: 107 pair_distance: 9.36883113 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: [ 16261, 16262, 16263, 16264, 16265, 16266 ] - atom: 108 pair_distance: 7.19623446 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: [ 16267, 16268, 16269, 16270, 16271, 16272 ] - atom: 109 pair_distance: 8.53924128 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: [ 16273, 16274, 16275, 16276, 16277, 16278 ] - atom: 110 pair_distance: 9.53484372 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: [ 16279, 16280, 16281, 16282, 16283, 16284 ] - atom: 111 pair_distance: 9.53484372 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: [ 16285, 16286, 16287, 16288, 16289, 16290 ] - atom: 112 pair_distance: 4.85421685 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: [ 16291, 16292, 16293, 16294, 16295, 16296 ] - atom: 113 pair_distance: 7.71703489 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: [ 16297, 16298, 16299, 16300, 16301, 16302 ] - atom: 114 pair_distance: 4.85421685 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: [ 16303, 16304, 16305, 16306, 16307, 16308 ] - atom: 115 pair_distance: 9.61968315 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: [ 16309, 16310, 16311, 16312, 16313, 16314 ] - atom: 116 pair_distance: 10.51346314 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: [ 16315, 16316, 16317, 16318, 16319, 16320 ] - atom: 117 pair_distance: 10.51346314 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: [ 16321, 16322, 16323, 16324, 16325, 16326 ] - atom: 118 pair_distance: 5.56717252 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: [ 16327, 16328, 16329, 16330, 16331, 16332 ] - atom: 119 pair_distance: 8.18429081 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: [ 16333, 16334, 16335, 16336, 16337, 16338 ] - atom: 120 pair_distance: 5.56717252 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: [ 16339, 16340, 16341, 16342, 16343, 16344 ] - atom: 121 pair_distance: 9.19801458 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: [ 16345, 16346, 16347, 16348, 16349, 16350 ] - atom: 122 pair_distance: 10.12907080 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: [ 16351, 16352, 16353, 16354, 16355, 16356 ] - atom: 123 pair_distance: 10.12907080 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: [ 16357, 16358, 16359, 16360, 16361, 16362 ] - atom: 124 pair_distance: 6.91503424 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: [ 16363, 16364, 16365, 16366, 16367, 16368 ] - atom: 125 pair_distance: 9.15461112 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: [ 16369, 16370, 16371, 16372, 16373, 16374 ] - atom: 126 pair_distance: 6.91503424 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: [ 16375, 16376, 16377, 16378, 16379, 16380 ] - atom: 127 pair_distance: 8.48190866 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: [ 16381, 16382, 16383, 16384, 16385, 16386 ] - atom: 128 pair_distance: 9.48353191 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: [ 16387, 16388, 16389, 16390, 16391, 16392 ] - atom: 129 pair_distance: 9.48353191 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: [ 16393, 16394, 16395, 16396, 16397, 16398 ] - atom: 130 pair_distance: 2.66835908 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: [ 16399, 16400, 16401, 16402, 16403, 16404 ] - atom: 131 pair_distance: 6.56577082 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: [ 16405, 16406, 16407, 16408, 16409, 16410 ] - atom: 132 pair_distance: 2.66835908 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: [ 16411, 16412, 16413, 16414, 16415, 16416 ] - atom: 133 pair_distance: 2.65756328 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: [ 16417, 16418, 16419, 16420, 16421, 16422 ] - atom: 134 pair_distance: 5.00572130 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: [ 16423, 16424, 16425, 16426, 16427, 16428 ] - atom: 135 pair_distance: 5.00572130 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: [ 16429, 16430, 16431, 16432, 16433, 16434 ] - atom: 136 pair_distance: 6.22983281 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: [ 16435, 16436, 16437, 16438, 16439, 16440 ] - atom: 137 pair_distance: 8.64870066 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: [ 16441, 16442, 16443, 16444, 16445, 16446 ] - atom: 138 pair_distance: 6.22983281 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: [ 16447, 16448, 16449, 16450, 16451, 16452 ] - atom: 139 pair_distance: 8.47172939 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: [ 16453, 16454, 16455, 16456, 16457, 16458 ] - atom: 140 pair_distance: 9.47442885 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: [ 16459, 16460, 16461, 16462, 16463, 16464 ] - 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atom: 137 pair_distance: 8.71494892 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43825, 43826, 43827, 43828 ] - atom: 139 pair_distance: 11.07794054 displacements: - [ 0.0073861115454229, 0.0067413170996899, 0.0000000000000000 ] - [ -0.0073861115454229, -0.0067413170996899, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43829, 43830, 43831, 43832 ] - atom: 140 pair_distance: 11.86235094 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 ] - 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