# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/50b6bd18-50ec-49f7-98e1-8f69c8e37d6d/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 NaTi2Al5O12 / Pbam (55) / materials id 560591](https://mdr.nims.go.jp/datasets/c988e65b-735d-4a35-8637-4c22619279f4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: O # 88 coordinates: [ 0.868401648189144, 0.394733630593784, 0.000000000000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.868401648189144, 0.394733630593784, 0.333333333333333 ] mass: 15.999400 reduced_to: 88 - symbol: O # 90 coordinates: [ 0.868401648189144, 0.394733630593784, 0.666666666666667 ] mass: 15.999400 reduced_to: 88 - symbol: O # 91 coordinates: [ 0.641655873882831, 0.294573583321938, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.641655873882831, 0.294573583321938, 0.333333333333333 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.641655873882831, 0.294573583321938, 0.666666666666667 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.631598351810856, 0.894733630593784, 0.000000000000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.631598351810856, 0.894733630593784, 0.333333333333333 ] mass: 15.999400 reduced_to: 94 - symbol: O # 96 coordinates: [ 0.631598351810856, 0.894733630593784, 0.666666666666667 ] mass: 15.999400 reduced_to: 94 - symbol: O # 97 coordinates: [ 0.892378808678878, 0.949235468449539, 0.166666666666667 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.892378808678878, 0.949235468449539, 0.500000000000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.892378808678878, 0.949235468449539, 0.833333333333333 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.104926292542192, 0.746926346007264, 0.166666666666667 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.104926292542192, 0.746926346007264, 0.500000000000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.104926292542192, 0.746926346007264, 0.833333333333333 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.607621191321122, 0.449235468449538, 0.166666666666667 ] mass: 15.999400 reduced_to: 103 - symbol: O # 104 coordinates: [ 0.607621191321122, 0.449235468449538, 0.500000000000000 ] mass: 15.999400 reduced_to: 103 - symbol: O # 105 coordinates: [ 0.607621191321122, 0.449235468449538, 0.833333333333333 ] mass: 15.999400 reduced_to: 103 - symbol: O # 106 coordinates: [ 0.895073707457808, 0.253073653992736, 0.166666666666667 ] mass: 15.999400 reduced_to: 106 - symbol: O # 107 coordinates: [ 0.895073707457808, 0.253073653992736, 0.500000000000000 ] mass: 15.999400 reduced_to: 106 - symbol: O # 108 coordinates: [ 0.895073707457808, 0.253073653992736, 0.833333333333333 ] mass: 15.999400 reduced_to: 106 - symbol: O # 109 coordinates: [ 0.368304503125894, 0.406095975557830, 0.000000000000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.368304503125894, 0.406095975557830, 0.333333333333333 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.368304503125894, 0.406095975557830, 0.666666666666667 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.395073707457808, 0.246926346007264, 0.166666666666667 ] mass: 15.999400 reduced_to: 112 - symbol: O # 113 coordinates: [ 0.395073707457808, 0.246926346007264, 0.500000000000000 ] mass: 15.999400 reduced_to: 112 - symbol: O # 114 coordinates: [ 0.395073707457808, 0.246926346007264, 0.833333333333333 ] mass: 15.999400 reduced_to: 112 - symbol: O # 115 coordinates: [ 0.368401648189144, 0.105266369406216, 0.000000000000000 ] mass: 15.999400 reduced_to: 115 - symbol: O # 116 coordinates: [ 0.368401648189144, 0.105266369406216, 0.333333333333333 ] mass: 15.999400 reduced_to: 115 - symbol: O # 117 coordinates: [ 0.368401648189144, 0.105266369406216, 0.666666666666667 ] mass: 15.999400 reduced_to: 115 - symbol: O # 118 coordinates: [ 0.883361777108613, 0.647225582268528, 0.166666666666667 ] mass: 15.999400 reduced_to: 118 - symbol: O # 119 coordinates: [ 0.883361777108613, 0.647225582268528, 0.500000000000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 120 coordinates: [ 0.883361777108613, 0.647225582268528, 0.833333333333333 ] mass: 15.999400 reduced_to: 118nac: born_effective_charge: - # 1 (Na) - [ 1.276147519000000, -0.392219010000000, 0.000000000000000 ] - [ -0.109310820000000, 1.494207239000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.990953321000000 ] - # 2 (Na) - [ 1.276147519000000, 0.392219010000000, 0.000000000000000 ] - [ 0.109310820000000, 1.494207239000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.990953321000000 ] - # 3 (Ti) - [ 3.554955749000001, -0.533511050000000, 0.000000000000000 ] - [ -0.872443810000000, 3.515501668999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.826741691000000 ] - # 4 (Ti) - [ 3.554955749000001, -0.533511050000000, 0.000000000000000 ] - [ -0.872443810000000, 3.515501668999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.826741691000000 ] - # 5 (Ti) - [ 3.554955749000001, 0.533511050000000, 0.000000000000000 ] - [ 0.872443810000000, 3.515501668999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.826741691000000 ] - # 6 (Ti) - [ 3.554955749000001, 0.533511050000000, 0.000000000000000 ] - [ 0.872443810000000, 3.515501668999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.826741691000000 ] - # 7 (Al) - [ 3.310822119000001, 0.142722770000000, 0.000000000000000 ] - [ 0.818905300000000, 4.053056019000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.097221961000000 ] - # 8 (Al) - [ 3.601501729000000, 0.546329460000000, 0.000000000000000 ] - [ 0.567564390000000, 2.418939148999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.064114271000001 ] - # 9 (Al) - [ 3.601501729000000, -0.546329460000000, 0.000000000000000 ] - [ -0.567564390000000, 2.418939148999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.064114271000001 ] - # 10 (Al) - [ 3.601501729000000, 0.546329460000000, 0.000000000000000 ] - [ 0.567564390000000, 2.418939148999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.064114271000001 ] - # 11 (Al) - [ 2.692291339000001, -0.348788440000000, 0.000000000000000 ] - [ -0.318010280000000, 2.745726039000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.693657611000000 ] - # 12 (Al) - [ 2.692291339000001, -0.348788440000000, 0.000000000000000 ] - [ -0.318010280000000, 2.745726039000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.693657611000000 ] - # 13 (Al) - [ 3.601501729000000, -0.546329460000000, 0.000000000000000 ] - [ -0.567564390000000, 2.418939148999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.064114271000001 ] - # 14 (Al) - [ 2.692291339000001, 0.348788440000000, 0.000000000000000 ] - [ 0.318010280000000, 2.745726039000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.693657611000000 ] - # 15 (Al) - [ 2.692291339000001, 0.348788440000000, 0.000000000000000 ] - [ 0.318010280000000, 2.745726039000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.693657611000000 ] - # 16 (Al) - [ 3.310822119000001, -0.142722770000000, 0.000000000000000 ] - [ -0.818905300000000, 4.053056019000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.097221961000000 ] - # 17 (O) - [ -2.096914071000000, 1.089769610000000, 0.000000000000000 ] - [ 1.485145860000000, -2.769790251000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.675859348999999 ] - # 18 (O) - [ -1.729159470999999, 0.515749670000000, 0.000000000000000 ] - [ 0.406003850000000, -2.054674791000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.982695298999999 ] - # 19 (O) - [ -2.370903491000000, -0.143215870000000, 0.000000000000000 ] - [ -0.115746060000000, -1.475177391000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.970213569000000 ] - # 20 (O) - [ -1.667242181000000, -0.820275800000000, 0.000000000000000 ] - [ -0.686100730000000, -1.814146981000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.626579548999999 ] - # 21 (O) - [ -2.370903491000000, 0.143215870000000, 0.000000000000000 ] - [ 0.115746060000000, -1.475177391000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.970213569000000 ] - # 22 (O) - [ -2.370903491000000, 0.143215870000000, 0.000000000000000 ] - [ 0.115746060000000, -1.475177391000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.970213569000000 ] - # 23 (O) - [ -2.096914071000000, -1.089769610000000, 0.000000000000000 ] - [ -1.485145860000000, -2.769790251000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.675859348999999 ] - # 24 (O) - [ -1.729159470999999, 0.515749670000000, 0.000000000000000 ] - [ 0.406003850000000, -2.054674791000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.982695298999999 ] - # 25 (O) - [ -1.729159470999999, -0.515749670000000, 0.000000000000000 ] - [ -0.406003850000000, -2.054674791000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.982695298999999 ] - # 26 (O) - [ -1.667242181000000, 0.820275800000000, 0.000000000000000 ] - [ 0.686100730000000, -1.814146981000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.626579548999999 ] - # 27 (O) - [ -1.667242181000000, 0.820275800000000, 0.000000000000000 ] - [ 0.686100730000000, -1.814146981000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.626579548999999 ] - # 28 (O) - [ -2.192306901000000, -0.154283570000000, 0.000000000000000 ] - [ -0.018168850000000, -1.292004301000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.362142629000000 ] - # 29 (O) - [ -2.085707521000000, -0.305707100000000, 0.000000000000000 ] - [ -0.371346250000000, -2.048004771000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.011110818999999 ] - # 30 (O) - [ -2.192306901000000, -0.154283570000000, 0.000000000000000 ] - [ -0.018168850000000, -1.292004301000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.362142629000000 ] - # 31 (O) - [ -1.667242181000000, -0.820275800000000, 0.000000000000000 ] - [ -0.686100730000000, -1.814146981000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.626579548999999 ] - # 32 (O) - [ -2.192306901000000, 0.154283570000000, 0.000000000000000 ] - [ 0.018168850000000, -1.292004301000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.362142629000000 ] - # 33 (O) - [ -2.096914071000000, -1.089769610000000, 0.000000000000000 ] - [ -1.485145860000000, -2.769790251000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.675859348999999 ] - # 34 (O) - [ -2.085707521000000, 0.305707100000000, 0.000000000000000 ] - [ 0.371346250000000, -2.048004771000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.011110818999999 ] - # 35 (O) - [ -2.096914071000000, 1.089769610000000, 0.000000000000000 ] - [ 1.485145860000000, -2.769790251000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.675859348999999 ] - # 36 (O) - [ -2.085707521000000, 0.305707100000000, 0.000000000000000 ] - [ 0.371346250000000, -2.048004771000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.011110818999999 ] - # 37 (O) - [ -1.729159470999999, -0.515749670000000, 0.000000000000000 ] - [ -0.406003850000000, -2.054674791000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.982695298999999 ] - # 38 (O) - [ -2.085707521000000, -0.305707100000000, 0.000000000000000 ] - [ -0.371346250000000, -2.048004771000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.011110818999999 ] - # 39 (O) - [ -2.192306901000000, 0.154283570000000, 0.000000000000000 ] - [ 0.018168850000000, -1.292004301000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.362142629000000 ] - # 40 (O) - [ -2.370903491000000, -0.143215870000000, 0.000000000000000 ] - [ -0.115746060000000, -1.475177391000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.970213569000000 ] dielectric_constant: - [ 3.685775640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.598783800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.491321860000000 ] 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: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 2 pair_distance: 2.91803382 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: [ 71, 72, 73, 74, 75, 76 ] - atom: 4 pair_distance: 8.93390952 displacements: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 5 pair_distance: 9.39838607 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: [ 81, 82, 83, 84, 85, 86 ] - atom: 7 pair_distance: 5.88593956 displacements: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 8 pair_distance: 6.56956664 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: 10 pair_distance: 5.88593956 displacements: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 11 pair_distance: 6.56956664 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 13 pair_distance: 3.27611996 displacements: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 14 pair_distance: 4.38724097 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: [ 111, 112, 113, 114, 115, 116 ] - atom: 16 pair_distance: 3.27611996 displacements: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 17 pair_distance: 4.38724097 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: 19 pair_distance: 4.77232550 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: 21 pair_distance: 6.30911510 displacements: - [ 0.0072020030381971, 0.0000000000000000, 0.0069376618711061 ] - [ -0.0072020030381971, 0.0000000000000000, -0.0069376618711061 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 22 pair_distance: 3.38571502 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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atom: 107 pair_distance: 8.63920129 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: [ 31983, 31984, 31985, 31986, 31987, 31988 ] - atom: 108 pair_distance: 8.63920129 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: [ 31989, 31990, 31991, 31992, 31993, 31994 ] - atom: 109 pair_distance: 5.93688755 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: [ 31995, 31996, 31997, 31998, 31999, 32000 ] - atom: 110 pair_distance: 5.93688755 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: [ 32001, 32002, 32003, 32004, 32005, 32006 ] - atom: 111 pair_distance: 7.23024733 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: [ 32007, 32008, 32009, 32010, 32011, 32012 ] - atom: 112 pair_distance: 7.83321928 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: [ 32013, 32014, 32015, 32016, 32017, 32018 ] - atom: 113 pair_distance: 8.35908163 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: [ 32019, 32020, 32021, 32022, 32023, 32024 ] - atom: 114 pair_distance: 8.35908163 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: [ 32025, 32026, 32027, 32028, 32029, 32030 ] - atom: 115 pair_distance: 6.00880992 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: [ 32031, 32032, 32033, 32034, 32035, 32036 ] - atom: 116 pair_distance: 6.00880992 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: [ 32037, 32038, 32039, 32040, 32041, 32042 ] - atom: 117 pair_distance: 7.28941969 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: [ 32043, 32044, 32045, 32046, 32047, 32048 ] - atom: 118 pair_distance: 3.00901834 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: [ 32049, 32050, 32051, 32052, 32053, 32054 ] - atom: 119 pair_distance: 4.19155255 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: [ 32055, 32056, 32057, 32058, 32059, 32060 ] - atom: 120 pair_distance: 4.19155255 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: [ 32061, 32062, 32063, 32064, 32065, 32066 ]displacement_pair_info: number_of_singles: 66 number_of_pairs: 32000 duplicated_supercell_ids: # 0 means perfect supercell - 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[ 8952, 2093 ] - [ 9352, 2094 ] - [ 10072, 2095 ] - [ 11589, 969 ] - [ 11989, 970 ] - [ 11590, 1369 ] - [ 11990, 1370 ] - [ 12391, 1770 ] - [ 13111, 1771 ] - [ 12392, 2130 ] - [ 13112, 2131 ] - [ 14629, 1029 ] - [ 15029, 1030 ] - [ 14630, 1429 ] - [ 15030, 1430 ] - [ 15431, 1815 ] - [ 16151, 1816 ] - [ 15432, 2175 ] - [ 16152, 2176 ] - [ 16867, 237 ] - [ 17267, 238 ] - [ 17667, 239 ] - [ 18067, 240 ] - [ 18467, 241 ] - [ 19187, 242 ] - [ 16868, 637 ] - [ 17268, 638 ] - [ 17668, 639 ] - [ 18068, 640 ] - [ 18468, 641 ] - [ 19188, 642 ] - [ 16869, 1037 ] - [ 17269, 1038 ] - [ 17669, 1039 ] - [ 18069, 1040 ] - [ 18469, 1041 ] - [ 19189, 1042 ] - [ 16870, 1437 ] - [ 17270, 1438 ] - [ 17670, 1439 ] - [ 18070, 1440 ] - [ 18470, 1441 ] - [ 19190, 1442 ] - [ 16871, 1829 ] - [ 17271, 1830 ] - [ 17671, 1831 ] - [ 18071, 1832 ] - [ 18471, 1833 ] - [ 19191, 1834 ] - [ 16872, 2189 ] - [ 17272, 2190 ] - [ 17672, 2191 ] - [ 18072, 2192 ] - [ 18472, 2193 ] - [ 19192, 2194 ] - [ 20709, 1049 ] - [ 21109, 1050 ] - [ 20710, 1449 ] - [ 21110, 1450 ] - [ 21511, 1851 ] - [ 22231, 1852 ] - [ 21512, 2211 ] - [ 22232, 2212 ] - [ 22947, 257 ] - [ 23347, 258 ] - [ 23747, 259 ] - [ 24147, 260 ] - [ 24547, 261 ] - [ 25267, 262 ] - [ 22948, 657 ] - [ 23348, 658 ] - [ 23748, 659 ] - [ 24148, 660 ] - [ 24548, 661 ] - [ 25268, 662 ] - [ 22949, 1057 ] - [ 23349, 1058 ] - [ 23749, 1059 ] - [ 24149, 1060 ] - [ 24549, 1061 ] - [ 25269, 1062 ] - [ 22950, 1457 ] - [ 23350, 1458 ] - [ 23750, 1459 ] - [ 24150, 1460 ] - [ 24550, 1461 ] - [ 25270, 1462 ] - [ 22951, 1865 ] - [ 23351, 1866 ] - [ 23751, 1867 ] - [ 24151, 1868 ] - [ 24551, 1869 ] - [ 25271, 1870 ] - [ 22952, 2225 ] - [ 23352, 2226 ] - [ 23752, 2227 ] - [ 24152, 2228 ] - [ 24552, 2229 ] - [ 25272, 2230 ] - [ 25987, 337 ] - [ 26387, 338 ] - [ 26787, 339 ] - [ 27187, 340 ] - [ 27587, 341 ] - [ 28307, 342 ] - [ 25988, 737 ] - [ 26388, 738 ] - [ 26788, 739 ] - [ 27188, 740 ] - [ 27588, 741 ] - [ 28308, 742 ] - [ 25989, 1137 ] - [ 26389, 1138 ] - [ 26789, 1139 ] - [ 27189, 1140 ] - [ 27589, 1141 ] - [ 28309, 1142 ] - [ 25990, 1537 ] - [ 26390, 1538 ] - [ 26790, 1539 ] - [ 27190, 1540 ] - [ 27590, 1541 ] - [ 28310, 1542 ] - [ 25991, 1955 ] - [ 26391, 1956 ] - [ 26791, 1957 ] - [ 27191, 1958 ] - [ 27591, 1959 ] - [ 28311, 1960 ] - [ 25992, 2315 ] - [ 26392, 2316 ] - [ 26792, 2317 ] - [ 27192, 2318 ] - [ 27592, 2319 ] - [ 28312, 2320 ] - [ 29829, 1149 ] - [ 30229, 1150 ] - [ 29830, 1549 ] - [ 30230, 1550 ] - [ 30631, 1977 ] - [ 31351, 1978 ] - [ 30632, 2337 ] - [ 31352, 2338 ] - [ 5447, 2447 ] - [ 5847, 2448 ] - [ 6247, 2449 ] - [ 6647, 2450 ] - [ 7045, 2451 ] - [ 7405, 2452 ] - [ 5448, 2847 ] - [ 5848, 2848 ] - [ 6248, 2849 ] - [ 6648, 2850 ] - [ 7046, 2851 ] - [ 7406, 2852 ] - [ 5449, 3247 ] - [ 5849, 3248 ] - [ 6249, 3249 ] - [ 6649, 3250 ] - [ 7047, 3251 ] - [ 7407, 3252 ] - [ 5450, 3647 ] - [ 5850, 3648 ] - [ 6250, 3649 ] - [ 6650, 3650 ] - [ 7048, 3651 ] - [ 7408, 3652 ] - [ 5451, 4095 ] - [ 5851, 4096 ] - [ 6251, 4097 ] - [ 6651, 4098 ] - [ 7049, 4099 ] - 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