# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/60c1a3fd-d702-40e8-b7a2-72b7ea6ab4e6/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 Li2ZnCl4 / Pnma (62) / materials id 23416](https://mdr.nims.go.jp/datasets/fd4a0622-e3ca-4c32-8d1e-38e6e7c7ad04) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 12.619904010000001, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Cl # 94 coordinates: [ 0.333698873315372, 0.503186904836811, 0.374398390644400 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 95 coordinates: [ 0.333698873315372, 0.003186904836811, 0.874398390644400 ] mass: 35.453000 reduced_to: 93 - symbol: Cl # 96 coordinates: [ 0.333698873315372, 0.503186904836811, 0.874398390644400 ] mass: 35.453000 reduced_to: 93 - symbol: Zn # 97 coordinates: [ 0.588497397310167, 0.375000000000000, 0.042128614402823 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 98 coordinates: [ 0.588497397310167, 0.875000000000000, 0.042128614402823 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 99 coordinates: [ 0.588497397310167, 0.375000000000000, 0.542128614402823 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 100 coordinates: [ 0.588497397310167, 0.875000000000000, 0.542128614402823 ] mass: 65.380000 reduced_to: 97 - symbol: Zn # 101 coordinates: [ 0.088497397310167, 0.375000000000000, 0.207871385597177 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 102 coordinates: [ 0.088497397310167, 0.875000000000000, 0.207871385597177 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 103 coordinates: [ 0.088497397310167, 0.375000000000000, 0.707871385597177 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 104 coordinates: [ 0.088497397310167, 0.875000000000000, 0.707871385597177 ] mass: 65.380000 reduced_to: 101 - symbol: Zn # 105 coordinates: [ 0.411502602689833, 0.125000000000000, 0.457871385597177 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 106 coordinates: [ 0.411502602689833, 0.625000000000000, 0.457871385597177 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 107 coordinates: [ 0.411502602689833, 0.125000000000000, 0.957871385597177 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 108 coordinates: [ 0.411502602689833, 0.625000000000000, 0.957871385597177 ] mass: 65.380000 reduced_to: 105 - symbol: Zn # 109 coordinates: [ 0.911502602689833, 0.125000000000000, 0.292128614402823 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.911502602689833, 0.625000000000000, 0.292128614402823 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.911502602689833, 0.125000000000000, 0.792128614402823 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.911502602689833, 0.625000000000000, 0.792128614402823 ] mass: 65.380000 reduced_to: 109nac: born_effective_charge: - # 1 (Li) - [ 1.029272191428571, -0.165334780000000, -0.057748640000000 ] - [ -0.130515870000000, 1.189276910000000, 0.092741590000000 ] - [ 0.041004650000000, -0.044679010000000, 1.251631050000000 ] - # 2 (Li) - [ 1.029272191428571, -0.165334780000000, 0.057748640000000 ] - [ -0.130515870000000, 1.189276910000000, -0.092741590000000 ] - [ -0.041004650000000, 0.044679010000000, 1.251631050000000 ] - # 3 (Li) - [ 1.029272191428571, 0.165334780000000, -0.057748640000000 ] - [ 0.130515870000000, 1.189276910000000, -0.092741590000000 ] - [ 0.041004650000000, 0.044679010000000, 1.251631050000000 ] - # 4 (Li) - [ 1.029272191428571, 0.165334780000000, 0.057748640000000 ] - [ 0.130515870000000, 1.189276910000000, 0.092741590000000 ] - [ -0.041004650000000, -0.044679010000000, 1.251631050000000 ] - # 5 (Li) - [ 1.341159471428571, 0.000000000000000, 0.037220770000000 ] - [ 0.000000000000000, 1.203237310000000, 0.000000000000000 ] - [ -0.038664820000000, 0.000000000000000, 1.169555069999999 ] - # 6 (Li) - [ 1.341159471428571, 0.000000000000000, -0.037220770000000 ] - [ 0.000000000000000, 1.203237310000000, 0.000000000000000 ] - [ 0.038664820000000, 0.000000000000000, 1.169555069999999 ] - # 7 (Li) - [ 1.341159471428571, 0.000000000000000, 0.037220770000000 ] - [ 0.000000000000000, 1.203237310000000, 0.000000000000000 ] - [ -0.038664820000000, 0.000000000000000, 1.169555069999999 ] - # 8 (Li) - [ 1.341159471428571, 0.000000000000000, -0.037220770000000 ] - [ 0.000000000000000, 1.203237310000000, 0.000000000000000 ] - [ 0.038664820000000, 0.000000000000000, 1.169555069999999 ] - # 9 (Cl) - [ -0.957130368571429, -0.203801900000000, 0.034978660000000 ] - [ -0.240715430000000, -1.282777140000000, 0.033886430000000 ] - [ 0.015828380000000, -0.021920610000000, -0.983698660000000 ] - # 10 (Cl) - [ -0.957130368571429, 0.203801900000000, 0.034978660000000 ] - [ 0.240715430000000, -1.282777140000000, -0.033886430000000 ] - [ 0.015828380000000, 0.021920610000000, -0.983698660000000 ] - # 11 (Cl) - [ -0.957130368571429, 0.203801900000000, -0.034978660000000 ] - [ 0.240715430000000, -1.282777140000000, 0.033886430000000 ] - [ -0.015828380000000, -0.021920610000000, -0.983698660000000 ] - # 12 (Cl) - [ -0.800869288571429, 0.000000000000000, -0.007873660000000 ] - [ 0.000000000000000, -0.805180110000000, 0.000000000000000 ] - [ -0.011169380000000, 0.000000000000000, -1.555686360000000 ] - # 13 (Cl) - [ -0.800869288571429, 0.000000000000000, -0.007873660000000 ] - [ 0.000000000000000, -0.805180110000000, 0.000000000000000 ] - [ -0.011169380000000, 0.000000000000000, -1.555686360000000 ] - # 14 (Cl) - [ -0.800869288571429, 0.000000000000000, 0.007873660000000 ] - [ 0.000000000000000, -0.805180110000000, 0.000000000000000 ] - [ 0.011169380000000, 0.000000000000000, -1.555686360000000 ] - # 15 (Cl) - [ -1.350523588571429, 0.000000000000000, -0.028799960000000 ] - [ 0.000000000000000, -0.823316890000000, 0.000000000000000 ] - [ 0.033770930000000, 0.000000000000000, -0.992613830000000 ] - # 16 (Cl) - [ -0.800869288571429, 0.000000000000000, 0.007873660000000 ] - [ 0.000000000000000, -0.805180110000000, 0.000000000000000 ] - [ 0.011169380000000, 0.000000000000000, -1.555686360000000 ] - # 17 (Cl) - [ -1.350523588571429, 0.000000000000000, -0.028799960000000 ] - [ 0.000000000000000, -0.823316890000000, 0.000000000000000 ] - [ 0.033770930000000, 0.000000000000000, -0.992613830000000 ] - # 18 (Cl) - [ -1.350523588571429, 0.000000000000000, 0.028799960000000 ] - [ 0.000000000000000, -0.823316890000000, 0.000000000000000 ] - [ -0.033770930000000, 0.000000000000000, -0.992613830000000 ] - # 19 (Cl) - [ -0.957130368571429, 0.203801900000000, 0.034978660000000 ] - [ 0.240715430000000, -1.282777140000000, -0.033886430000000 ] - [ 0.015828380000000, 0.021920610000000, -0.983698660000000 ] - # 20 (Cl) - [ -1.350523588571429, 0.000000000000000, 0.028799960000000 ] - [ 0.000000000000000, -0.823316890000000, 0.000000000000000 ] - [ -0.033770930000000, 0.000000000000000, -0.992613830000000 ] - # 21 (Cl) - [ -0.957130368571429, -0.203801900000000, -0.034978660000000 ] - [ -0.240715430000000, -1.282777140000000, -0.033886430000000 ] - [ -0.015828380000000, 0.021920610000000, -0.983698660000000 ] - # 22 (Cl) - [ -0.957130368571429, -0.203801900000000, 0.034978660000000 ] - [ -0.240715430000000, -1.282777140000000, 0.033886430000000 ] - [ 0.015828380000000, -0.021920610000000, -0.983698660000000 ] - # 23 (Cl) - [ -0.957130368571429, 0.203801900000000, -0.034978660000000 ] - [ 0.240715430000000, -1.282777140000000, 0.033886430000000 ] - [ -0.015828380000000, -0.021920610000000, -0.983698660000000 ] - # 24 (Cl) - [ -0.957130368571429, -0.203801900000000, -0.034978660000000 ] - [ -0.240715430000000, -1.282777140000000, -0.033886430000000 ] - [ -0.015828380000000, 0.021920610000000, -0.983698660000000 ] - # 25 (Zn) - [ 1.695221951428572, 0.000000000000000, -0.009076330000000 ] - [ 0.000000000000000, 1.801537060000000, 0.000000000000000 ] - [ -0.001970080000000, 0.000000000000000, 2.094511390000001 ] - # 26 (Zn) - [ 1.695221951428572, 0.000000000000000, 0.009076330000000 ] - [ 0.000000000000000, 1.801537060000000, 0.000000000000000 ] - [ 0.001970080000000, 0.000000000000000, 2.094511390000001 ] - # 27 (Zn) - [ 1.695221951428572, 0.000000000000000, -0.009076330000000 ] - [ 0.000000000000000, 1.801537060000000, 0.000000000000000 ] - [ -0.001970080000000, 0.000000000000000, 2.094511390000001 ] - # 28 (Zn) - [ 1.695221951428572, 0.000000000000000, 0.009076330000000 ] - [ 0.000000000000000, 1.801537060000000, 0.000000000000000 ] - [ 0.001970080000000, 0.000000000000000, 2.094511390000001 ] dielectric_constant: - [ 3.009420700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.038312930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.189895600000000 ] 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 2 pair_distance: 7.31543006 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 ] - atom: 3 pair_distance: 6.02687505 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 6 pair_distance: 10.11987238 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 7 pair_distance: 6.99258894 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 12 pair_distance: 7.04997178 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: 13 pair_distance: 7.89146243 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: 14 pair_distance: 7.89146243 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: 15 pair_distance: 7.89146243 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: 16 pair_distance: 7.89146243 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: 17 pair_distance: 6.44289093 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: 18 pair_distance: 3.84097450 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 21 pair_distance: 4.57263396 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: 22 pair_distance: 6.90411035 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: 23 pair_distance: 4.59788062 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: 24 pair_distance: 6.92085722 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: [ 175, 176, 177, 178, 179, 180 ] - atom: 25 pair_distance: 3.84097450 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: [ 181, 182, 183, 184, 185, 186 ] - atom: 26 pair_distance: 6.44289093 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 27 pair_distance: 7.13055279 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 28 pair_distance: 8.80923048 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: [ 199, 200, 201, 202, 203, 204 ] - atom: 29 pair_distance: 6.90411035 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: [ 205, 206, 207, 208, 209, 210 ] - atom: 30 pair_distance: 4.57263396 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: [ 211, 212, 213, 214, 215, 216 ] - atom: 31 pair_distance: 6.92085722 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: [ 217, 218, 219, 220, 221, 222 ] - atom: 32 pair_distance: 4.59788062 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: [ 223, 224, 225, 226, 227, 228 ] - atom: 33 pair_distance: 8.53593637 displacements: - 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