# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/57f61420-5138-497f-a1ee-767290f59be3/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 Ca2CeO4 / Pbam (55) / materials id 755597](https://mdr.nims.go.jp/datasets/d63a61e0-bf38-400b-be44-d9534e0519c7) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.768765980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.821168889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.502396230000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.059933364026137, 0.678324135160871, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.440066635973863, 0.178324135160871, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.559933364026137, 0.821675864839129, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.940066635973863, 0.321675864839129, 0.500000000000000 ] mass: 40.078000 - symbol: Ce # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 - symbol: Ce # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 - symbol: O # 7 coordinates: [ 0.156468063087189, 0.204072609163312, 0.000000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.241072890499240, 0.961337794808938, 0.500000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.258927109500760, 0.461337794808938, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.343531936912811, 0.704072609163312, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.656468063087189, 0.295927390836688, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.741072890499240, 0.538662205191062, 0.500000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.758927109500760, 0.038662205191062, 0.500000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.843531936912811, 0.795927390836688, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.173347298792661, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.101820873991711, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.285518808932706 ] # c*unit_cell: lattice: - [ 5.768765980000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.821168889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.502396230000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.059933364026137, 0.678324135160871, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.440066635973863, 0.178324135160871, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.559933364026137, 0.821675864839129, 0.500000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.940066635973863, 0.321675864839129, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ce # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 5 - symbol: Ce # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.156468063087189, 0.204072609163312, 0.000000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.241072890499240, 0.961337794808938, 0.500000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.258927109500760, 0.461337794808938, 0.500000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.343531936912811, 0.704072609163312, 0.000000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.656468063087189, 0.295927390836688, 0.000000000000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.741072890499240, 0.538662205191062, 0.500000000000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.758927109500760, 0.038662205191062, 0.500000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.843531936912811, 0.795927390836688, 0.000000000000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 11.537531960000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.821168889999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.507188690000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.029966682013068, 0.678324135160871, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.529966682013069, 0.678324135160871, 0.166666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.029966682013068, 0.678324135160871, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.529966682013069, 0.678324135160871, 0.500000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.029966682013068, 0.678324135160871, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.529966682013069, 0.678324135160871, 0.833333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.220033317986931, 0.178324135160871, 0.166666666666667 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.720033317986931, 0.178324135160871, 0.166666666666667 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.220033317986931, 0.178324135160871, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 10 coordinates: [ 0.720033317986931, 0.178324135160871, 0.500000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 11 coordinates: [ 0.220033317986931, 0.178324135160871, 0.833333333333333 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 12 coordinates: [ 0.720033317986931, 0.178324135160871, 0.833333333333333 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 13 coordinates: [ 0.279966682013069, 0.821675864839129, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.779966682013069, 0.821675864839129, 0.166666666666667 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.279966682013069, 0.821675864839129, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.779966682013069, 0.821675864839129, 0.500000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.279966682013069, 0.821675864839129, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 18 coordinates: [ 0.779966682013069, 0.821675864839129, 0.833333333333333 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 19 coordinates: [ 0.470033317986931, 0.321675864839129, 0.166666666666667 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.970033317986931, 0.321675864839129, 0.166666666666667 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.470033317986931, 0.321675864839129, 0.500000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 22 coordinates: [ 0.970033317986931, 0.321675864839129, 0.500000000000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 23 coordinates: [ 0.470033317986931, 0.321675864839129, 0.833333333333333 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 24 coordinates: [ 0.970033317986931, 0.321675864839129, 0.833333333333333 ] mass: 40.078000 reduced_to: 19 - symbol: Ce # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 25 - symbol: Ce # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 25 - symbol: Ce # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 140.116000 reduced_to: 25 - symbol: Ce # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 140.116000 reduced_to: 25 - symbol: Ce # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 140.116000 reduced_to: 25 - symbol: Ce # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 140.116000 reduced_to: 25 - symbol: Ce # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 31 - symbol: Ce # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 140.116000 reduced_to: 31 - symbol: Ce # 33 coordinates: [ 0.250000000000000, 0.500000000000000, 0.333333333333333 ] mass: 140.116000 reduced_to: 31 - symbol: Ce # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.333333333333333 ] mass: 140.116000 reduced_to: 31 - symbol: Ce # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.666666666666667 ] mass: 140.116000 reduced_to: 31 - symbol: Ce # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.666666666666667 ] mass: 140.116000 reduced_to: 31 - symbol: O # 37 coordinates: [ 0.078234031543594, 0.204072609163312, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.578234031543595, 0.204072609163312, 0.000000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.078234031543594, 0.204072609163312, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.578234031543595, 0.204072609163312, 0.333333333333333 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.078234031543594, 0.204072609163312, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.578234031543595, 0.204072609163312, 0.666666666666667 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.120536445249620, 0.961337794808938, 0.166666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.620536445249620, 0.961337794808938, 0.166666666666667 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.120536445249620, 0.961337794808938, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.620536445249620, 0.961337794808938, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 47 coordinates: [ 0.120536445249620, 0.961337794808938, 0.833333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 48 coordinates: [ 0.620536445249620, 0.961337794808938, 0.833333333333333 ] mass: 15.999400 reduced_to: 43 - symbol: O # 49 coordinates: [ 0.129463554750380, 0.461337794808938, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.629463554750380, 0.461337794808938, 0.166666666666667 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.129463554750380, 0.461337794808938, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.629463554750380, 0.461337794808938, 0.500000000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.129463554750380, 0.461337794808938, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.629463554750380, 0.461337794808938, 0.833333333333333 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.171765968456405, 0.704072609163312, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.671765968456405, 0.704072609163312, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.171765968456405, 0.704072609163312, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.671765968456405, 0.704072609163312, 0.333333333333333 ] mass: 15.999400 reduced_to: 55 - symbol: O # 59 coordinates: [ 0.171765968456405, 0.704072609163312, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 60 coordinates: [ 0.671765968456405, 0.704072609163312, 0.666666666666667 ] mass: 15.999400 reduced_to: 55 - symbol: O # 61 coordinates: [ 0.328234031543594, 0.295927390836688, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.828234031543595, 0.295927390836688, 0.000000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.328234031543594, 0.295927390836688, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.828234031543595, 0.295927390836688, 0.333333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.328234031543594, 0.295927390836688, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.828234031543595, 0.295927390836688, 0.666666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.370536445249620, 0.538662205191062, 0.166666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.870536445249620, 0.538662205191062, 0.166666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.370536445249620, 0.538662205191062, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.870536445249620, 0.538662205191062, 0.500000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 71 coordinates: [ 0.370536445249620, 0.538662205191062, 0.833333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 72 coordinates: [ 0.870536445249620, 0.538662205191062, 0.833333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 73 coordinates: [ 0.379463554750380, 0.038662205191062, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.879463554750380, 0.038662205191062, 0.166666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.379463554750380, 0.038662205191062, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.879463554750380, 0.038662205191062, 0.500000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.379463554750380, 0.038662205191062, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.879463554750380, 0.038662205191062, 0.833333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.421765968456406, 0.795927390836688, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.921765968456405, 0.795927390836688, 0.000000000000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.421765968456406, 0.795927390836688, 0.333333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.921765968456405, 0.795927390836688, 0.333333333333333 ] mass: 15.999400 reduced_to: 79 - symbol: O # 83 coordinates: [ 0.421765968456406, 0.795927390836688, 0.666666666666667 ] mass: 15.999400 reduced_to: 79 - symbol: O # 84 coordinates: [ 0.921765968456405, 0.795927390836688, 0.666666666666667 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Ca) - [ 2.678072798571428, -0.022193010000000, 0.000000000000000 ] - [ -0.468380470000000, 2.235181398571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.107790602857142 ] - # 2 (Ca) - [ 2.678072798571428, 0.022193010000000, 0.000000000000000 ] - [ 0.468380470000000, 2.235181398571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.107790602857142 ] - # 3 (Ca) - [ 2.678072798571428, 0.022193010000000, 0.000000000000000 ] - [ 0.468380470000000, 2.235181398571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.107790602857142 ] - # 4 (Ca) - [ 2.678072798571428, -0.022193010000000, 0.000000000000000 ] - [ -0.468380470000000, 2.235181398571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.107790602857142 ] - # 5 (Ce) - [ 3.905413828571429, 0.348894950000000, 0.000000000000000 ] - [ 0.410909480000000, 4.970211168571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.130040282857143 ] - # 6 (Ce) - [ 3.905413828571429, -0.348894950000000, 0.000000000000000 ] - [ -0.410909480000000, 4.970211168571429, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.130040282857143 ] - # 7 (O) - [ -2.097005241428571, -0.471989030000000, 0.000000000000000 ] - [ -0.462844700000000, -2.836171961428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.060599017142858 ] - # 8 (O) - [ -2.533774471428571, 0.409463250000000, 0.000000000000000 ] - [ 0.326960740000000, -1.884115021428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.112211727142857 ] - # 9 (O) - [ -2.533774471428571, -0.409463250000000, 0.000000000000000 ] - [ -0.326960740000000, -1.884115021428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.112211727142857 ] - # 10 (O) - [ -2.097005241428571, 0.471989030000000, 0.000000000000000 ] - [ 0.462844700000000, -2.836171961428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.060599017142858 ] - # 11 (O) - [ -2.097005241428571, 0.471989030000000, 0.000000000000000 ] - [ 0.462844700000000, -2.836171961428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.060599017142858 ] - # 12 (O) - [ -2.533774471428571, -0.409463250000000, 0.000000000000000 ] - [ -0.326960740000000, -1.884115021428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.112211727142857 ] - # 13 (O) - [ -2.533774471428571, 0.409463250000000, 0.000000000000000 ] - [ 0.326960740000000, -1.884115021428571, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.112211727142857 ] - # 14 (O) - [ -2.097005241428571, -0.471989030000000, 0.000000000000000 ] - [ -0.462844700000000, -2.836171961428572, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.060599017142858 ] dielectric_constant: - [ 4.389092770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.702949090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.819210769999999 ] 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: - [ 0.0073934896869763, 0.0000000000000000, 0.0067332243575106 ] - [ -0.0073934896869763, 0.0000000000000000, -0.0067332243575106 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 2 pair_distance: 5.76876598 displacements: - [ 0.0073934896869763, 0.0000000000000000, 0.0067332243575106 ] - [ -0.0073934896869763, 0.0000000000000000, -0.0067332243575106 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 3 pair_distance: 3.50239623 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 4 pair_distance: 6.74873620 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 7 pair_distance: 5.37797820 displacements: - [ 0.0073934896869763, 0.0000000000000000, 0.0067332243575106 ] - [ -0.0073934896869763, 0.0000000000000000, -0.0067332243575106 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - 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