# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/87c0b436-833a-4829-9ca0-735232f4e03b/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 Cd4P6SN12 / I-43m (217) / materials id 8921](https://mdr.nims.go.jp/datasets/d2f2346e-990f-472b-b4da-a76f9b202e36) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.242510799999999, 4.242510799999999, 4.242510799999999 ] # a - [ 4.242510799999999, -4.242510799999999, 4.242510799999999 ] # b - [ 4.242510799999999, 4.242510799999999, -4.242510799999999 ] # c points: - symbol: N # 1 coordinates: [ 0.283282693218794, 0.283282693218794, 0.711173594860936 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.711173594860936, 0.283282693218794, 0.283282693218794 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.572109098357858, 0.572109098357858, 0.288826405139064 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.572109098357858, 0.288826405139064, 0.572109098357858 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.716717306781206, 0.000000000000000, 0.427890901642142 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.716717306781206, 0.427890901642142, 0.000000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.288826405139064, 0.572109098357858, 0.572109098357858 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.427890901642142, 0.716717306781206 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.000000000000000, 0.716717306781206, 0.427890901642142 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.427890901642142, 0.000000000000000, 0.716717306781206 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.283282693218794, 0.711173594860936, 0.283282693218794 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.427890901642142, 0.716717306781206, 0.000000000000000 ] mass: 14.006700 - symbol: P # 13 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: S # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 - symbol: Cd # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.665291354303648 ] mass: 112.411000 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.665291354303648, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 22 coordinates: [ 0.665291354303648, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 23 coordinates: [ 0.334708645696352, 0.334708645696352, 0.334708645696352 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.117854738283754, 0.117854738283754 ] # a* - [ 0.117854738283754, 0.000000000000000, 0.117854738283754 ] # b* - [ 0.117854738283754, 0.117854738283754, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.485021599999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.485021599999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.485021599999998 ] # c points: - symbol: N # 1 coordinates: [ 0.355586797430468, 0.355586797430468, 0.927695895788326 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.427695895788326, 0.855586797430468, 0.855586797430468 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.144413202569532, 0.144413202569532, 0.427695895788326 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.144413202569532, 0.427695895788326, 0.144413202569532 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.355586797430468, 0.072304104211674, 0.644413202569532 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.855586797430468, 0.144413202569532, 0.572304104211674 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.427695895788326, 0.144413202569532, 0.144413202569532 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.572304104211674, 0.144413202569532, 0.855586797430468 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.072304104211674, 0.355586797430468, 0.644413202569532 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.144413202569532, 0.572304104211674, 0.855586797430468 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.855586797430468, 0.427695895788326, 0.855586797430468 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.144413202569532, 0.855586797430468, 0.572304104211674 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.855586797430468, 0.855586797430468, 0.427695895788326 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.927695895788326, 0.355586797430468, 0.355586797430468 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.644413202569532, 0.644413202569532, 0.927695895788326 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.644413202569532, 0.927695895788326, 0.644413202569532 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.855586797430468, 0.572304104211674, 0.144413202569532 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.355586797430468, 0.644413202569532, 0.072304104211674 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.927695895788326, 0.644413202569532, 0.644413202569532 ] mass: 14.006700 reduced_to: 7 - 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symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.332645677151824, 0.332645677151824, 0.667354322848176 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.832645677151824, 0.167354322848176, 0.832645677151824 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.167354322848176, 0.832645677151824, 0.832645677151824 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.167354322848176, 0.167354322848176, 0.167354322848176 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.832645677151824, 0.832645677151824, 0.167354322848176 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 44 coordinates: [ 0.332645677151824, 0.667354322848176, 0.332645677151824 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 45 coordinates: [ 0.667354322848176, 0.332645677151824, 0.332645677151824 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 46 coordinates: [ 0.667354322848176, 0.667354322848176, 0.667354322848176 ] mass: 112.411000 reduced_to: 42supercell: lattice: - [ 8.485021599999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.485021599999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.485021599999998 ] # c points: - symbol: N # 1 coordinates: [ 0.355586797430468, 0.355586797430468, 0.927695895788326 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.427695895788326, 0.855586797430468, 0.855586797430468 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.144413202569532, 0.144413202569532, 0.427695895788326 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.144413202569532, 0.427695895788326, 0.144413202569532 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.355586797430468, 0.072304104211674, 0.644413202569532 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.855586797430468, 0.144413202569532, 0.572304104211674 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.427695895788326, 0.144413202569532, 0.144413202569532 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.572304104211674, 0.144413202569532, 0.855586797430468 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.072304104211674, 0.355586797430468, 0.644413202569532 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.144413202569532, 0.572304104211674, 0.855586797430468 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.855586797430468, 0.427695895788326, 0.855586797430468 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.144413202569532, 0.855586797430468, 0.572304104211674 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.855586797430468, 0.855586797430468, 0.427695895788326 ] mass: 14.006700 reduced_to: 1 - symbol: N # 14 coordinates: [ 0.927695895788326, 0.355586797430468, 0.355586797430468 ] mass: 14.006700 reduced_to: 2 - symbol: N # 15 coordinates: [ 0.644413202569532, 0.644413202569532, 0.927695895788326 ] mass: 14.006700 reduced_to: 3 - symbol: N # 16 coordinates: [ 0.644413202569532, 0.927695895788326, 0.644413202569532 ] mass: 14.006700 reduced_to: 4 - symbol: N # 17 coordinates: [ 0.855586797430468, 0.572304104211674, 0.144413202569532 ] mass: 14.006700 reduced_to: 5 - symbol: N # 18 coordinates: [ 0.355586797430468, 0.644413202569532, 0.072304104211674 ] mass: 14.006700 reduced_to: 6 - symbol: N # 19 coordinates: [ 0.927695895788326, 0.644413202569532, 0.644413202569532 ] mass: 14.006700 reduced_to: 7 - symbol: N # 20 coordinates: [ 0.072304104211674, 0.644413202569532, 0.355586797430468 ] mass: 14.006700 reduced_to: 8 - symbol: N # 21 coordinates: [ 0.572304104211674, 0.855586797430468, 0.144413202569532 ] mass: 14.006700 reduced_to: 9 - symbol: N # 22 coordinates: [ 0.644413202569532, 0.072304104211674, 0.355586797430468 ] mass: 14.006700 reduced_to: 10 - symbol: N # 23 coordinates: [ 0.355586797430468, 0.927695895788326, 0.355586797430468 ] mass: 14.006700 reduced_to: 11 - symbol: N # 24 coordinates: [ 0.644413202569532, 0.355586797430468, 0.072304104211674 ] mass: 14.006700 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 33 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 34 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.332645677151824, 0.332645677151824, 0.667354322848176 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 40 coordinates: [ 0.832645677151824, 0.167354322848176, 0.832645677151824 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 41 coordinates: [ 0.167354322848176, 0.832645677151824, 0.832645677151824 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 42 coordinates: [ 0.167354322848176, 0.167354322848176, 0.167354322848176 ] mass: 112.411000 reduced_to: 42 - symbol: Cd # 43 coordinates: [ 0.832645677151824, 0.832645677151824, 0.167354322848176 ] mass: 112.411000 reduced_to: 39 - symbol: Cd # 44 coordinates: [ 0.332645677151824, 0.667354322848176, 0.332645677151824 ] mass: 112.411000 reduced_to: 40 - symbol: Cd # 45 coordinates: [ 0.667354322848176, 0.332645677151824, 0.332645677151824 ] mass: 112.411000 reduced_to: 41 - symbol: Cd # 46 coordinates: [ 0.667354322848176, 0.667354322848176, 0.667354322848176 ] mass: 112.411000 reduced_to: 42nac: born_effective_charge: - # 1 (N) - [ -2.749176858260872, 1.136085889999999, -0.154684460000000 ] - [ 1.136085889999999, -2.749176858260872, -0.154684460000000 ] - [ -0.083195890000000, -0.083195890000000, -2.296225498260871 ] - # 2 (N) - [ -2.296225498260871, -0.083195890000000, -0.083195890000000 ] - [ -0.154684460000000, -2.749176858260872, 1.136085889999999 ] - [ -0.154684460000000, 1.136085889999999, -2.749176858260872 ] - # 3 (N) - [ -2.749176858260872, 1.136085889999999, 0.154684460000000 ] - [ 1.136085889999999, -2.749176858260872, 0.154684460000000 ] - [ 0.083195890000000, 0.083195890000000, -2.296225498260871 ] - # 4 (N) - [ -2.749176858260872, 0.154684460000000, 1.136085889999999 ] - [ 0.083195890000000, -2.296225498260871, 0.083195890000000 ] - [ 1.136085889999999, 0.154684460000000, -2.749176858260872 ] - # 5 (N) - [ -2.749176858260872, 0.154684460000000, -1.136085889999999 ] - [ 0.083195890000000, -2.296225498260871, -0.083195890000000 ] - [ -1.136085889999999, -0.154684460000000, -2.749176858260872 ] - # 6 (N) - [ -2.749176858260872, -1.136085889999999, 0.154684460000000 ] - [ -1.136085889999999, -2.749176858260872, -0.154684460000000 ] - [ 0.083195890000000, -0.083195890000000, -2.296225498260871 ] - # 7 (N) - [ -2.296225498260871, 0.083195890000000, 0.083195890000000 ] - [ 0.154684460000000, -2.749176858260872, 1.136085889999999 ] - [ 0.154684460000000, 1.136085889999999, -2.749176858260872 ] - # 8 (N) - [ -2.296225498260871, -0.083195890000000, 0.083195890000000 ] - [ -0.154684460000000, -2.749176858260872, -1.136085889999999 ] - [ 0.154684460000000, -1.136085889999999, -2.749176858260872 ] - # 9 (N) - [ -2.296225498260871, 0.083195890000000, -0.083195890000000 ] - [ 0.154684460000000, -2.749176858260872, -1.136085889999999 ] - [ -0.154684460000000, -1.136085889999999, -2.749176858260872 ] - # 10 (N) - [ -2.749176858260872, -0.154684460000000, -1.136085889999999 ] - [ -0.083195890000000, -2.296225498260871, 0.083195890000000 ] - [ -1.136085889999999, 0.154684460000000, -2.749176858260872 ] - # 11 (N) - [ -2.749176858260872, -0.154684460000000, 1.136085889999999 ] - [ -0.083195890000000, -2.296225498260871, -0.083195890000000 ] - [ 1.136085889999999, -0.154684460000000, -2.749176858260872 ] - # 12 (N) - [ -2.749176858260872, -1.136085889999999, -0.154684460000000 ] - [ -1.136085889999999, -2.749176858260872, 0.154684460000000 ] - [ -0.083195890000000, 0.083195890000000, -2.296225498260871 ] - # 13 (P) - [ 3.816118891739134, 0.000000000000000, -0.038184740000000 ] - [ -0.000000000000000, 4.302143901739133, -0.000000000000000 ] - [ 0.038184740000000, -0.000000000000000, 3.816118891739134 ] - # 14 (P) - [ 3.816118891739134, 0.000000000000000, 0.038184740000000 ] - [ -0.000000000000000, 4.302143901739133, -0.000000000000000 ] - [ -0.038184740000000, -0.000000000000000, 3.816118891739134 ] - # 15 (P) - [ 4.302143901739133, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.816118891739134, 0.038184740000000 ] - [ -0.000000000000000, -0.038184740000000, 3.816118891739134 ] - # 16 (P) - [ 4.302143901739133, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.816118891739134, -0.038184740000000 ] - [ -0.000000000000000, 0.038184740000000, 3.816118891739134 ] - # 17 (P) - [ 3.816118891739134, -0.038184740000000, 0.000000000000000 ] - [ 0.038184740000000, 3.816118891739134, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.302143901739132 ] - # 18 (P) - [ 3.816118891739134, 0.038184740000000, 0.000000000000000 ] - [ -0.038184740000000, 3.816118891739134, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 4.302143901739132 ] - # 19 (S) - [ -1.475098838260871, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.475098838260870, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.475098838260871 ] - # 20 (Cd) - [ 2.196163081739131, 0.054507090000000, -0.054507090000000 ] - [ 0.054507090000000, 2.196163081739132, -0.054507090000000 ] - [ -0.054507090000000, -0.054507090000000, 2.196163081739131 ] - # 21 (Cd) - [ 2.196163081739131, -0.054507090000000, 0.054507090000000 ] - [ -0.054507090000000, 2.196163081739132, -0.054507090000000 ] - [ 0.054507090000000, -0.054507090000000, 2.196163081739131 ] - # 22 (Cd) - [ 2.196163081739131, -0.054507090000000, -0.054507090000000 ] - [ -0.054507090000000, 2.196163081739132, 0.054507090000000 ] - [ -0.054507090000000, 0.054507090000000, 2.196163081739131 ] - # 23 (Cd) - [ 2.196163081739131, 0.054507090000000, 0.054507090000000 ] - [ 0.054507090000000, 2.196163081739132, 0.054507090000000 ] - [ 0.054507090000000, 0.054507090000000, 2.196163081739131 ] dielectric_constant: - [ 4.580585400000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.580585400000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.580585400000003 ] 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: [ 13, 14, 15, 16, 17, 18 ] - atom: 2 pair_distance: 4.32985127 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 11 pair_distance: 4.32985127 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 12 pair_distance: 5.50479542 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: 13 pair_distance: 7.34824426 displacements: - 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atom: 26 pair_distance: 1.63722726 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: 27 pair_distance: 1.63722726 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: 28 pair_distance: 4.80370879 displacements: - 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