# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/96e9bbfa-f4eb-477f-9d8e-442a8e2ee42a/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 Na3IO / P6_3/mmc (194) / materials id 769398](https://mdr.nims.go.jp/datasets/ed826f2f-950f-4d01-8032-f668e904fb54) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, -0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 98 coordinates: [ 0.666666666666667, 0.333333333333333, 0.149678785085169 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.166666666666666, 0.833333333333333, 0.149678785085169 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.666666666666667, 0.833333333333333, 0.149678785085169 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166666666666666, 0.333333333333333, 0.350321214914831 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.666666666666667, 0.333333333333333, 0.350321214914831 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.166666666666666, 0.833333333333333, 0.350321214914831 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.666666666666667, 0.833333333333333, 0.350321214914831 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333333333333, 0.166666666666666, 0.649678785085169 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.166666666666666, 0.649678785085169 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.333333333333333, 0.666666666666667, 0.649678785085169 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.833333333333333, 0.666666666666667, 0.649678785085169 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.333333333333333, 0.166666666666666, 0.850321214914831 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.833333333333333, 0.166666666666666, 0.850321214914831 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.666666666666667, 0.850321214914831 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.833333333333333, 0.666666666666667, 0.850321214914831 ] mass: 15.999400 reduced_to: 117nac: born_effective_charge: - # 1 (Na) - [ 1.169566567398524, -0.000000000000002, -0.000000000000001 ] - [ -0.000000000000000, 0.960168021268143, -0.129462231660556 ] - [ 0.000000000000000, -0.145122356425824, 1.080090191333333 ] - # 2 (Na) - [ 1.169566567398524, -0.000000000000002, 0.000000000000001 ] - [ -0.000000000000000, 0.960168021268143, 0.129462231660556 ] - [ 0.000000000000000, 0.145122356425824, 1.080090191333333 ] - # 3 (Na) - [ 1.038446647838895, -0.060838310298309, 0.000000000000000 ] - [ -0.060838310298310, 1.108696677494438, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071067141333333 ] - # 4 (Na) - [ 1.012517657800739, 0.090672230232219, 0.112117581448667 ] - [ 0.090672230232219, 1.117216930865928, -0.064731115830278 ] - [ 0.125679647321824, -0.072561178212913, 1.080090191333333 ] - # 5 (Na) - [ 1.012517657800739, 0.090672230232219, -0.112117581448667 ] - [ 0.090672230232219, 1.117216930865928, 0.064731115830278 ] - [ -0.125679647321824, 0.072561178212913, 1.080090191333333 ] - # 6 (Na) - [ 1.038446647838896, 0.060838310298310, 0.000000000000000 ] - [ 0.060838310298310, 1.108696677494437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071067141333333 ] - # 7 (Na) - [ 1.143821692322209, -0.000000000000001, 0.000000000000000 ] - [ -0.000000000000000, 1.003321633011125, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071067141333333 ] - # 8 (Na) - [ 1.012517657800738, -0.090672230232218, 0.112117581448668 ] - [ -0.090672230232219, 1.117216930865929, 0.064731115830278 ] - [ 0.125679647321824, 0.072561178212911, 1.080090191333333 ] - # 9 (Na) - [ 1.012517657800738, -0.090672230232218, -0.112117581448668 ] - [ -0.090672230232219, 1.117216930865929, -0.064731115830278 ] - [ -0.125679647321824, -0.072561178212911, 1.080090191333333 ] - # 10 (Na) - [ 1.012517657800738, -0.090672230232218, 0.112117581448668 ] - [ -0.090672230232219, 1.117216930865929, 0.064731115830278 ] - [ 0.125679647321824, 0.072561178212911, 1.080090191333333 ] - # 11 (Na) - [ 1.012517657800738, -0.090672230232218, -0.112117581448668 ] - [ -0.090672230232219, 1.117216930865929, -0.064731115830278 ] - [ -0.125679647321824, -0.072561178212911, 1.080090191333333 ] - # 12 (Na) - [ 1.143821692322209, -0.000000000000001, 0.000000000000000 ] - [ -0.000000000000000, 1.003321633011125, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071067141333333 ] - # 13 (Na) - [ 1.038446647838896, 0.060838310298310, 0.000000000000000 ] - [ 0.060838310298310, 1.108696677494437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071067141333333 ] - # 14 (Na) - [ 1.012517657800739, 0.090672230232219, -0.112117581448667 ] - [ 0.090672230232219, 1.117216930865928, 0.064731115830278 ] - [ -0.125679647321824, 0.072561178212913, 1.080090191333333 ] - # 15 (Na) - [ 1.012517657800739, 0.090672230232219, 0.112117581448667 ] - [ 0.090672230232219, 1.117216930865928, -0.064731115830278 ] - [ 0.125679647321824, -0.072561178212913, 1.080090191333333 ] - # 16 (Na) - [ 1.038446647838895, -0.060838310298309, 0.000000000000000 ] - [ -0.060838310298310, 1.108696677494438, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071067141333333 ] - # 17 (Na) - [ 1.169566567398524, -0.000000000000002, -0.000000000000001 ] - [ -0.000000000000000, 0.960168021268143, -0.129462231660556 ] - [ 0.000000000000000, -0.145122356425824, 1.080090191333333 ] - # 18 (Na) - [ 1.169566567398524, -0.000000000000002, 0.000000000000001 ] - [ -0.000000000000000, 0.960168021268143, 0.129462231660556 ] - [ 0.000000000000000, 0.145122356425824, 1.080090191333333 ] - # 19 (I) - [ -1.175927110666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.175927110666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299273498666666 ] - # 20 (I) - [ -1.255754250666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.255754250666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.140564008666666 ] - # 21 (I) - [ -1.175927110666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.175927110666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299273498666666 ] - # 22 (I) - [ -1.255754250666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.255754250666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.140564008666666 ] - # 23 (I) - [ -1.175927110666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.175927110666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299273498666666 ] - # 24 (I) - [ -1.175927110666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.175927110666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299273498666666 ] - # 25 (O) - [ -2.008250820666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.008250820666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937756438666667 ] - # 26 (O) - [ -1.985808640666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.985808640666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.079118688666667 ] - # 27 (O) - [ -1.985808640666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.985808640666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.079118688666667 ] - # 28 (O) - [ -2.008250820666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.008250820666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937756438666667 ] - # 29 (O) - [ -2.008250820666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.008250820666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937756438666667 ] - # 30 (O) - [ -2.008250820666667, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.008250820666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937756438666667 ] dielectric_constant: - [ 3.782477009999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.782477009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.938220599999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ -0.0050000000000000, 0.0086602540378444, 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 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - atom: 2 pair_distance: 6.70916168 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 3 pair_distance: 6.70916168 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 4 pair_distance: 6.70916168 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 5 pair_distance: 5.59099964 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 6 pair_distance: 8.73339152 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 7 pair_distance: 8.73339152 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 8 pair_distance: 8.73339152 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 9 pair_distance: 3.32713391 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 10 pair_distance: 6.10966603 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 11 pair_distance: 5.78345495 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 12 pair_distance: 7.22516454 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 13 pair_distance: 6.52998830 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 14 pair_distance: 8.06345325 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 15 pair_distance: 6.51037318 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 16 pair_distance: 8.06345325 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 17 pair_distance: 3.37364345 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 18 pair_distance: 5.81033572 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 19 pair_distance: 3.33551823 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 20 pair_distance: 5.81033572 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 21 pair_distance: 3.32713391 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 22 pair_distance: 6.10966603 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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atom: 97 pair_distance: 4.58428671 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9429, 9430, 9431, 9432 ] - atom: 98 pair_distance: 8.12579443 displacements: - [ 0.0063369262548088, 0.0000000000000000, 0.0077358493807154 ] - [ -0.0063369262548088, 0.0000000000000000, -0.0077358493807154 ] displacement_ids: [ 9433, 9434 ] - atom: 101 pair_distance: 0.00000000 displacements: - [ 0.0063369262548088, 0.0000000000000000, 0.0077358493807154 ] - [ -0.0063369262548088, 0.0000000000000000, -0.0077358493807154 ] displacement_ids: [ 9435, 9436 ] - atom: 102 pair_distance: 6.70916168 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 110 pair_distance: 9.64089507 displacements: - [ 0.0063369262548088, 0.0000000000000000, 0.0077358493807154 ] - [ -0.0063369262548088, 0.0000000000000000, -0.0077358493807154 ] displacement_ids: [ 9451, 9452 ] - atom: 113 pair_distance: 6.92343898 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9453, 9454, 9455, 9456 ] - atom: 115 pair_distance: 9.64089507 displacements: - [ 0.0063369262548088, 0.0000000000000000, 0.0077358493807154 ] - [ -0.0063369262548088, 0.0000000000000000, -0.0077358493807154 ] displacement_ids: [ 9457, 9458 ] - atom: 117 pair_distance: 4.58428671 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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