# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/999de35a-80a0-4838-b705-f1f6299a3f39/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 KTm2Cu3Se5 / Cmcm (63) / materials id 865972](https://mdr.nims.go.jp/datasets/3231cf8b-8b57-42d6-9552-9aebd2321e1c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Se # 81 coordinates: [ 0.666666666666667, 0.441929481621039, 0.620362939847121 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.166666666666667, 0.058070518378961, 0.120362939847121 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 83 coordinates: [ 0.500000000000000, 0.058070518378961, 0.120362939847121 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 84 coordinates: [ 0.833333333333333, 0.058070518378961, 0.120362939847121 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 85 coordinates: [ 0.166666666666667, 0.058070518378961, 0.379637060152879 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.500000000000000, 0.058070518378961, 0.379637060152879 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.833333333333333, 0.058070518378961, 0.379637060152879 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.441929481621039, 0.879637060152879 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.441929481621039, 0.879637060152879 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.441929481621039, 0.879637060152879 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.335108042445975, 0.426788743097448 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.335108042445975, 0.426788743097448 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.335108042445975, 0.426788743097448 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.000000000000000, 0.164891957554025, 0.926788743097448 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 95 coordinates: [ 0.333333333333333, 0.164891957554025, 0.926788743097448 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 96 coordinates: [ 0.666666666666667, 0.164891957554025, 0.926788743097448 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 97 coordinates: [ 0.000000000000000, 0.164891957554025, 0.573211256902552 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.333333333333333, 0.164891957554025, 0.573211256902552 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666666666667, 0.164891957554025, 0.573211256902552 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.166666666666667, 0.335108042445975, 0.073211256902552 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 101 coordinates: [ 0.500000000000000, 0.335108042445975, 0.073211256902552 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 102 coordinates: [ 0.833333333333333, 0.335108042445975, 0.073211256902552 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 103 coordinates: [ 0.000000000000000, 0.747414649504533, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 104 coordinates: [ 0.333333333333333, 0.747414649504533, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 105 coordinates: [ 0.666666666666667, 0.747414649504533, 0.750000000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.752585350495467, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.752585350495467, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.752585350495467, 0.250000000000000 ] mass: 78.960000 reduced_to: 76 - symbol: Se # 109 coordinates: [ 0.166666666666667, 0.941929481621039, 0.620362939847121 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 110 coordinates: [ 0.500000000000000, 0.941929481621039, 0.620362939847121 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 111 coordinates: [ 0.833333333333333, 0.941929481621039, 0.620362939847121 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.558070518378961, 0.120362939847121 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.558070518378961, 0.120362939847121 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.558070518378961, 0.120362939847121 ] mass: 78.960000 reduced_to: 82 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.558070518378961, 0.379637060152879 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.558070518378961, 0.379637060152879 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.558070518378961, 0.379637060152879 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 118 coordinates: [ 0.166666666666667, 0.941929481621039, 0.879637060152879 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 119 coordinates: [ 0.500000000000000, 0.941929481621039, 0.879637060152879 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 120 coordinates: [ 0.833333333333333, 0.941929481621039, 0.879637060152879 ] mass: 78.960000 reduced_to: 88 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.835108042445975, 0.426788743097448 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.835108042445975, 0.426788743097448 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.835108042445975, 0.426788743097448 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 124 coordinates: [ 0.166666666666667, 0.664891957554025, 0.926788743097448 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 125 coordinates: [ 0.500000000000000, 0.664891957554025, 0.926788743097448 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 126 coordinates: [ 0.833333333333333, 0.664891957554025, 0.926788743097448 ] mass: 78.960000 reduced_to: 94 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.664891957554025, 0.573211256902552 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.664891957554025, 0.573211256902552 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 129 coordinates: [ 0.833333333333333, 0.664891957554025, 0.573211256902552 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 130 coordinates: [ 0.000000000000000, 0.835108042445975, 0.073211256902552 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 131 coordinates: [ 0.333333333333333, 0.835108042445975, 0.073211256902552 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 132 coordinates: [ 0.666666666666667, 0.835108042445975, 0.073211256902552 ] mass: 78.960000 reduced_to: 100nac: born_effective_charge: - # 1 (K) - [ 1.119514300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.509728239090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.613842720909092 ] - # 2 (K) - [ 1.119514300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.509728239090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.613842720909092 ] - # 3 (Tm) - [ 4.508408000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.899789239090908, 0.945815720000000 ] - [ 0.000000000000000, 0.026920930000000, 4.116673590909091 ] - # 4 (Tm) - [ 4.508408000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.899789239090908, -0.945815720000000 ] - [ 0.000000000000000, -0.026920930000000, 4.116673590909091 ] - # 5 (Tm) - [ 4.508408000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.899789239090908, 0.945815720000000 ] - [ 0.000000000000000, 0.026920930000000, 4.116673590909091 ] - # 6 (Tm) - [ 4.508408000000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.899789239090908, -0.945815720000000 ] - [ 0.000000000000000, -0.026920930000000, 4.116673590909091 ] - # 7 (Cu) - [ 0.981642499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357441299090909, -0.437686940000000 ] - [ 0.000000000000000, -0.242467960000000, 1.059219500909091 ] - # 8 (Cu) - [ 0.981642499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357441299090909, 0.437686940000000 ] - [ 0.000000000000000, 0.242467960000000, 1.059219500909091 ] - # 9 (Cu) - [ 0.981642499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357441299090909, -0.437686940000000 ] - [ 0.000000000000000, -0.242467960000000, 1.059219500909091 ] - # 10 (Cu) - [ 0.981642499999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.357441299090909, 0.437686940000000 ] - [ 0.000000000000000, 0.242467960000000, 1.059219500909091 ] - # 11 (Cu) - [ 0.746386550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.588574539090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.297633370909091 ] - # 12 (Cu) - [ 0.746386550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.588574539090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.297633370909091 ] - # 13 (Se) - [ -1.662096730000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.827962850909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.118024259090908 ] - # 14 (Se) - [ -1.662096730000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.827962850909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.118024259090908 ] - # 15 (Se) - [ -2.411610870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.292763250909091, 0.024627840000000 ] - [ 0.000000000000000, 0.433534540000000, -2.526405219090909 ] - # 16 (Se) - [ -2.411610870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.292763250909091, -0.024627840000000 ] - [ 0.000000000000000, -0.433534540000000, -2.526405219090909 ] - # 17 (Se) - [ -2.411610870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.292763250909091, 0.024627840000000 ] - [ 0.000000000000000, 0.433534540000000, -2.526405219090909 ] - # 18 (Se) - [ -2.411610870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.292763250909091, -0.024627840000000 ] - [ 0.000000000000000, -0.433534540000000, -2.526405219090909 ] - # 19 (Se) - [ -3.180341690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.099637250909091, -0.139847920000000 ] - [ 0.000000000000000, -0.416314070000000, -2.046213789090908 ] - # 20 (Se) - [ -3.180341690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.099637250909091, 0.139847920000000 ] - [ 0.000000000000000, 0.416314070000000, -2.046213789090908 ] - # 21 (Se) - [ -3.180341690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.099637250909091, -0.139847920000000 ] - [ 0.000000000000000, -0.416314070000000, -2.046213789090908 ] - # 22 (Se) - [ -3.180341690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.099637250909091, 0.139847920000000 ] - [ 0.000000000000000, 0.416314070000000, -2.046213789090908 ] dielectric_constant: - [ 11.129051190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.787664430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.786137260000002 ] 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: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 4.02498613 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 3 pair_distance: 4.02498613 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 4 pair_distance: 10.05514576 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 5 pair_distance: 10.05514576 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 6 pair_distance: 11.55452219 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 7 pair_distance: 7.32455804 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 8 pair_distance: 7.32455804 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 9 pair_distance: 9.27632347 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 10 pair_distance: 8.42627824 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 11 pair_distance: 9.33823743 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 12 pair_distance: 9.33823743 displacements: - [ 0.0059015674540569, 0.0000000000000000, 0.0080728868185561 ] - [ -0.0059015674540569, 0.0000000000000000, -0.0080728868185561 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 13 pair_distance: 5.96357945 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: [ 91, 92, 93, 94, 95, 96 ] - atom: 14 pair_distance: 7.19477541 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: 15 pair_distance: 7.19477541 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: 16 pair_distance: 4.79985714 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: [ 109, 110, 111, 112, 113, 114 ] - atom: 17 pair_distance: 4.79985714 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 18 pair_distance: 7.44578104 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: [ 121, 122, 123, 124, 125, 126 ] - atom: 25 pair_distance: 7.92797327 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 26 pair_distance: 7.92797327 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 27 pair_distance: 9.75980465 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 28 pair_distance: 4.39266518 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: [ 145, 146, 147, 148, 149, 150 ] - atom: 29 pair_distance: 5.95785370 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 30 pair_distance: 5.95785370 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: 37 pair_distance: 6.76610485 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: 38 pair_distance: 7.87278148 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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