# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/658afa05-634b-4b69-bd83-bc369ad1ae2a/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 Al4CO4 / Cmc2_1 (36) / materials id 13703](https://mdr.nims.go.jp/datasets/62835544-a94c-46e0-9be5-458868be983a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmc2_1" number: 36 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.881093014999999, -4.275365984999999, 0.000000000000000 ] # a - 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symbol: Al # 104 coordinates: [ 0.750000000000000, 0.948966334567710, 0.710125367832022 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 105 coordinates: [ 0.250000000000000, 0.219182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 106 coordinates: [ 0.750000000000000, 0.219182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 107 coordinates: [ 0.250000000000000, 0.719182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 108 coordinates: [ 0.750000000000000, 0.719182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 109 coordinates: [ 0.250000000000000, 0.280817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 110 coordinates: [ 0.750000000000000, 0.280817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 111 coordinates: [ 0.250000000000000, 0.780817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 112 coordinates: [ 0.750000000000000, 0.780817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 113 coordinates: [ 0.385500680959912, 0.332005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 114 coordinates: [ 0.885500680959912, 0.332005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 115 coordinates: [ 0.385500680959912, 0.832005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 116 coordinates: [ 0.885500680959912, 0.832005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 117 coordinates: [ 0.114499319040088, 0.167994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 118 coordinates: [ 0.614499319040088, 0.167994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 119 coordinates: [ 0.114499319040088, 0.667994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 120 coordinates: [ 0.614499319040088, 0.667994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 121 coordinates: [ 0.114499319040088, 0.332005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 122 coordinates: [ 0.614499319040088, 0.332005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 123 coordinates: [ 0.114499319040088, 0.832005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 124 coordinates: [ 0.614499319040088, 0.832005845456168, 0.499571192963476 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 125 coordinates: [ 0.385500680959912, 0.167994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 126 coordinates: [ 0.885500680959912, 0.167994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 127 coordinates: [ 0.385500680959912, 0.667994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 128 coordinates: [ 0.885500680959912, 0.667994154543832, 0.999571192963476 ] mass: 26.981539 reduced_to: 93 - symbol: Al # 129 coordinates: [ 0.000000000000000, 0.301033665432290, 0.210125367832022 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 130 coordinates: [ 0.500000000000000, 0.301033665432290, 0.210125367832022 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 131 coordinates: [ 0.000000000000000, 0.801033665432290, 0.210125367832022 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 132 coordinates: [ 0.500000000000000, 0.801033665432290, 0.210125367832022 ] mass: 26.981539 reduced_to: 97 - symbol: Al # 133 coordinates: [ 0.000000000000000, 0.198966334567710, 0.710125367832022 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 134 coordinates: [ 0.500000000000000, 0.198966334567710, 0.710125367832022 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 135 coordinates: [ 0.000000000000000, 0.698966334567710, 0.710125367832022 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 136 coordinates: [ 0.500000000000000, 0.698966334567710, 0.710125367832022 ] mass: 26.981539 reduced_to: 101 - symbol: Al # 137 coordinates: [ 0.000000000000000, 0.469182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 138 coordinates: [ 0.500000000000000, 0.469182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 139 coordinates: [ 0.000000000000000, 0.969182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 140 coordinates: [ 0.500000000000000, 0.969182497620798, 0.289439145910165 ] mass: 26.981539 reduced_to: 105 - symbol: Al # 141 coordinates: [ 0.000000000000000, 0.030817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 142 coordinates: [ 0.500000000000000, 0.030817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 143 coordinates: [ 0.000000000000000, 0.530817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109 - symbol: Al # 144 coordinates: [ 0.500000000000000, 0.530817502379202, 0.789439145910165 ] mass: 26.981539 reduced_to: 109nac: born_effective_charge: - # 1 (C) - [ -1.972792907777777, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.929756227777778, 0.183156180000000 ] - [ 0.000000000000000, 0.039571400000000, -2.137222788888888 ] - # 2 (C) - [ -1.972792907777777, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.929756227777778, -0.183156180000000 ] - [ 0.000000000000000, -0.039571400000000, -2.137222788888888 ] - # 3 (O) - [ -2.064891527777778, -0.575780300000000, 0.196798330000000 ] - [ -0.530161060000000, -1.727655097777778, -0.305939680000000 ] - [ 0.294233360000000, -0.362032320000000, -2.159454498888888 ] - # 4 (O) - [ -2.064891527777778, -0.575780300000000, -0.196798330000000 ] - [ -0.530161060000000, -1.727655097777778, 0.305939680000000 ] - [ -0.294233360000000, 0.362032320000000, -2.159454498888888 ] - # 5 (O) - [ -2.064891527777778, 0.575780300000000, -0.196798330000000 ] - [ 0.530161060000000, -1.727655097777778, -0.305939680000000 ] - [ -0.294233360000000, -0.362032320000000, -2.159454498888888 ] - # 6 (O) - [ -2.064891527777778, 0.575780300000000, 0.196798330000000 ] - [ 0.530161060000000, -1.727655097777778, 0.305939680000000 ] - [ 0.294233360000000, 0.362032320000000, -2.159454498888888 ] - # 7 (O) - [ -2.195953917777778, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.992374057777778, -0.535454030000000 ] - [ 0.000000000000000, -0.660366250000000, -1.659911308888889 ] - # 8 (O) - [ -2.195953917777778, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.992374057777778, 0.535454030000000 ] - [ 0.000000000000000, 0.660366250000000, -1.659911308888889 ] - # 9 (O) - [ -1.957354527777778, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.086515007777778, -0.472486340000000 ] - [ 0.000000000000000, -0.333238990000000, -2.064475498888889 ] - # 10 (O) - [ -1.957354527777778, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.086515007777778, 0.472486340000000 ] - [ 0.000000000000000, 0.333238990000000, -2.064475498888889 ] - # 11 (Al) - [ 2.843942122222222, -0.056574240000000, -0.378345060000000 ] - [ -0.058324090000000, 1.960971792222222, 0.045831220000000 ] - [ -0.424814270000000, 0.039085610000000, 2.411676391111111 ] - # 12 (Al) - [ 2.843942122222222, -0.056574240000000, 0.378345060000000 ] - [ -0.058324090000000, 1.960971792222222, -0.045831220000000 ] - [ 0.424814270000000, -0.039085610000000, 2.411676391111111 ] - # 13 (Al) - [ 2.843942122222222, 0.056574240000000, 0.378345060000000 ] - [ 0.058324090000000, 1.960971792222222, 0.045831220000000 ] - [ 0.424814270000000, 0.039085610000000, 2.411676391111111 ] - # 14 (Al) - [ 2.843942122222222, 0.056574240000000, -0.378345060000000 ] - [ 0.058324090000000, 1.960971792222222, -0.045831220000000 ] - [ -0.424814270000000, -0.039085610000000, 2.411676391111111 ] - # 15 (Al) - [ 2.278958162222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.836822012222222, -0.162292710000000 ] - [ 0.000000000000000, -0.059691230000000, 2.637457241111111 ] - # 16 (Al) - [ 2.278958162222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.836822012222222, 0.162292710000000 ] - [ 0.000000000000000, 0.059691230000000, 2.637457241111111 ] - # 17 (Al) - [ 2.289042002222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.705189892222222, 0.288744520000000 ] - [ 0.000000000000000, 0.439010640000000, 2.719708571111111 ] - # 18 (Al) - [ 2.289042002222222, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.705189892222222, -0.288744520000000 ] - [ 0.000000000000000, -0.439010640000000, 2.719708571111111 ] dielectric_constant: - [ 3.373992800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.274315400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.403284290000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - 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[ -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: [ 73, 74, 75, 76, 77, 78 ] - atom: 7 pair_distance: 6.93009043 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 8 pair_distance: 9.01270998 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 13 pair_distance: 5.47634032 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: 14 pair_distance: 5.47634032 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: 15 pair_distance: 9.32682878 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: 16 pair_distance: 9.32682878 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: 17 pair_distance: 3.15923377 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: 18 pair_distance: 5.12040927 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: 19 pair_distance: 6.93248398 displacements: - 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[ -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: 22 pair_distance: 7.37831397 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 23 pair_distance: 4.39099399 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 27 pair_distance: 8.35405826 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: 28 pair_distance: 8.41554134 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: 29 pair_distance: 7.22236752 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: 30 pair_distance: 9.14369795 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: 31 pair_distance: 3.55103800 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: 32 pair_distance: 6.63735567 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: 33 pair_distance: 7.74450326 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: 34 pair_distance: 8.83025097 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: 35 pair_distance: 4.39815998 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: 36 pair_distance: 6.11063111 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: 37 pair_distance: 1.79813131 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: 38 pair_distance: 4.60752403 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: 39 pair_distance: 7.80146913 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: 40 pair_distance: 8.88025462 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: 41 pair_distance: 6.23524577 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: 42 pair_distance: 7.54150457 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: 43 pair_distance: 5.85584516 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: 44 pair_distance: 7.23096978 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: 45 pair_distance: 1.85375270 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: 46 pair_distance: 4.62951407 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: 47 pair_distance: 7.48268914 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: 48 pair_distance: 8.60154860 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: 49 pair_distance: 4.66990618 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: 50 pair_distance: 4.85450225 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: 51 pair_distance: 6.01769048 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: 52 pair_distance: 6.16204244 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: 53 pair_distance: 3.75395883 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: 54 pair_distance: 6.80176066 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: 55 pair_distance: 6.90322405 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: 56 pair_distance: 8.93455335 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: 57 pair_distance: 3.79092870 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: 58 pair_distance: 6.82223435 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: 59 pair_distance: 5.36430008 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: 60 pair_distance: 7.80688520 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 ] - 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