# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a580b76f-7eee-43fe-ad09-9485bbedcaac/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 BaPb2BrF5 / P4/nmm (129) / materials id 554116](https://mdr.nims.go.jp/datasets/f82a38a6-eff7-4ddc-ad6b-c936dc51668c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.906987490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.906987490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.627030000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326647377244452 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673352622755548 ] mass: 207.200000 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279585981661891 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.720414018338109 ] mass: 207.200000 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.960730112050623 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.265773675263329, 0.234226324736671, 0.810977765730046 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.234226324736671, 0.265773675263329, 0.189022234269954 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.039269887949377 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.734226324736671, 0.765773675263329, 0.810977765730046 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.234226324736671, 0.734226324736671, 0.189022234269954 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.265773675263329, 0.765773675263329, 0.810977765730046 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.734226324736671, 0.234226324736671, 0.810977765730046 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.765773675263329, 0.265773675263329, 0.189022234269954 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.765773675263329, 0.734226324736671, 0.189022234269954 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.169291030612966, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.169291030612966, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103874195883881 ] # c*unit_cell: lattice: - [ 5.906987490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.906987490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.627030000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.326647377244452 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.673352622755548 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279585981661891 ] mass: 207.200000 reduced_to: 5 - 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symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Pb # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.163323688622226 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.163323688622226 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.163323688622226 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.163323688622226 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.663323688622226 ] mass: 207.200000 reduced_to: 17 - 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symbol: Pb # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.836676311377774 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.836676311377774 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.139792990830946 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.139792990830946 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.139792990830946 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.139792990830946 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.639792990830946 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.639792990830946 ] mass: 207.200000 reduced_to: 33 - symbol: Pb # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.639792990830946 ] mass: 207.200000 reduced_to: 33 - 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symbol: Br # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 57 - 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symbol: F # 121 coordinates: [ 0.367113162368336, 0.117113162368335, 0.405488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.867113162368335, 0.117113162368335, 0.405488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.367113162368336, 0.617113162368335, 0.405488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.867113162368335, 0.617113162368335, 0.405488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.367113162368336, 0.117113162368335, 0.905488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.867113162368335, 0.117113162368335, 0.905488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.367113162368336, 0.617113162368335, 0.905488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.867113162368335, 0.617113162368335, 0.905488882865023 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.382886837631664, 0.132886837631665, 0.094511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 130 coordinates: [ 0.882886837631665, 0.132886837631665, 0.094511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 131 coordinates: [ 0.382886837631664, 0.632886837631665, 0.094511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 132 coordinates: [ 0.882886837631665, 0.632886837631665, 0.094511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 133 coordinates: [ 0.382886837631664, 0.132886837631665, 0.594511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 134 coordinates: [ 0.882886837631665, 0.132886837631665, 0.594511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 135 coordinates: [ 0.382886837631664, 0.632886837631665, 0.594511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 136 coordinates: [ 0.882886837631665, 0.632886837631665, 0.594511117134977 ] mass: 18.998403 reduced_to: 129 - symbol: F # 137 coordinates: [ 0.382886837631664, 0.367113162368336, 0.094511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 138 coordinates: [ 0.882886837631665, 0.367113162368336, 0.094511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 139 coordinates: [ 0.382886837631664, 0.867113162368335, 0.094511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 140 coordinates: [ 0.882886837631665, 0.867113162368335, 0.094511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 141 coordinates: [ 0.382886837631664, 0.367113162368336, 0.594511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 142 coordinates: [ 0.882886837631665, 0.367113162368336, 0.594511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 143 coordinates: [ 0.382886837631664, 0.867113162368335, 0.594511117134977 ] mass: 18.998403 reduced_to: 137 - symbol: F # 144 coordinates: [ 0.882886837631665, 0.867113162368335, 0.594511117134977 ] mass: 18.998403 reduced_to: 137nac: born_effective_charge: - # 1 (Ba) - [ 2.691000862222223, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.691000862222223, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.430042578888888 ] - # 2 (Ba) - [ 2.691000862222223, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.691000862222223, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.430042578888888 ] - # 3 (Pb) - [ 3.665304352222222, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.665304352222222, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.894463218888888 ] - # 4 (Pb) - [ 3.665304352222222, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.665304352222222, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.894463218888888 ] - # 5 (Pb) - [ 3.411707782222222, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.411707782222222, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.936089728888889 ] - # 6 (Pb) - [ 3.411707782222222, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.411707782222222, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.936089728888889 ] - # 7 (Br) - [ -1.879613697777778, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.879613697777778, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.091190001111111 ] - # 8 (Br) - [ -1.879613697777778, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.879613697777778, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.091190001111111 ] - # 9 (F) - [ -1.224115227777778, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.224115227777778, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.099309601111111 ] - # 10 (F) - [ -1.666071017777778, 0.690069520000000, 0.143563640000000 ] - [ 0.690069520000000, -1.666071017777778, -0.143563640000000 ] - [ 0.132638850000000, -0.132638850000000, -1.517523981111111 ] - # 11 (F) - [ -1.666071017777778, 0.690069520000000, 0.143563640000000 ] - [ 0.690069520000000, -1.666071017777778, -0.143563640000000 ] - [ 0.132638850000000, -0.132638850000000, -1.517523981111111 ] - # 12 (F) - [ -1.224115227777778, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.224115227777778, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.099309601111111 ] - # 13 (F) - [ -1.666071017777778, 0.690069520000000, -0.143563640000000 ] - [ 0.690069520000000, -1.666071017777778, 0.143563640000000 ] - [ -0.132638850000000, 0.132638850000000, -1.517523981111111 ] - # 14 (F) - [ -1.666071017777778, -0.690069520000000, 0.143563640000000 ] - [ -0.690069520000000, -1.666071017777778, 0.143563640000000 ] - [ 0.132638850000000, 0.132638850000000, -1.517523981111111 ] - # 15 (F) - [ -1.666071017777778, -0.690069520000000, 0.143563640000000 ] - [ -0.690069520000000, -1.666071017777778, 0.143563640000000 ] - [ 0.132638850000000, 0.132638850000000, -1.517523981111111 ] - # 16 (F) - [ -1.666071017777778, -0.690069520000000, -0.143563640000000 ] - [ -0.690069520000000, -1.666071017777778, -0.143563640000000 ] - [ -0.132638850000000, -0.132638850000000, -1.517523981111111 ] - # 17 (F) - [ -1.666071017777778, -0.690069520000000, -0.143563640000000 ] - 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atom: 2 pair_distance: 5.90698749 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 3 pair_distance: 5.90698749 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 4 pair_distance: 8.35374182 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 5 pair_distance: 9.62703000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 6 pair_distance: 11.29478675 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 7 pair_distance: 11.29478675 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 8 pair_distance: 12.74616448 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 9 pair_distance: 4.17687091 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 10 pair_distance: 4.17687091 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 20 pair_distance: 7.31467108 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 21 pair_distance: 7.12351404 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 22 pair_distance: 7.12351404 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 23 pair_distance: 9.25402364 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 24 pair_distance: 9.25402364 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 25 pair_distance: 7.12351404 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 30 pair_distance: 7.31467108 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 33 pair_distance: 3.99596576 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152, 153, 154 ] - atom: 38 pair_distance: 9.57685004 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 41 pair_distance: 7.53814005 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 42 pair_distance: 7.53814005 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 43 pair_distance: 9.57685004 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 44 pair_distance: 9.57685004 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 45 pair_distance: 3.99596576 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 46 pair_distance: 3.99596576 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 47 pair_distance: 7.13163681 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 48 pair_distance: 7.13163681 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 49 pair_distance: 4.81351500 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 50 pair_distance: 7.61987059 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 197, 198, 199, 200 ] - 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