# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/daa779c7-a2e7-4c3f-a5bd-8e79241bc191/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 Rb2Ti(CuS2)2 / P4_2/mcm (132) / materials id 7129](https://mdr.nims.go.jp/datasets/ff1eb426-89ea-4791-887d-5f8d2a9802d0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mcm" number: 132 Hall_symbol: "-P 4c 2c"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, 1 ]primitive_cell: lattice: - [ 5.523421460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.523421460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.127480070000001 ] # c points: - symbol: S # 1 coordinates: [ 0.741386000141688, 0.741386000141688, 0.654039024120582 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.258613999858312, 0.258613999858312, 0.654039024120582 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.741386000141688, 0.741386000141688, 0.345960975879418 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.741386000141688, 0.258613999858312, 0.154039024120582 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.258613999858312, 0.741386000141688, 0.845960975879418 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.258613999858312, 0.258613999858312, 0.345960975879418 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.258613999858312, 0.741386000141688, 0.154039024120582 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.741386000141688, 0.258613999858312, 0.845960975879418 ] mass: 32.065000 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Rb # 15 coordinates: [ 0.759503701198667, 0.759503701198667, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.240496298801333, 0.759503701198667, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 17 coordinates: [ 0.759503701198667, 0.240496298801333, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.240496298801333, 0.240496298801333, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.181047201855207, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181047201855207, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.076176082132113 ] # c*unit_cell: lattice: - [ 5.523421460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.523421460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.127480070000001 ] # c points: - symbol: S # 1 coordinates: [ 0.741386000141688, 0.741386000141688, 0.654039024120582 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.258613999858312, 0.258613999858312, 0.654039024120582 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.741386000141688, 0.741386000141688, 0.345960975879418 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.741386000141688, 0.258613999858312, 0.154039024120582 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.258613999858312, 0.741386000141688, 0.845960975879418 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.258613999858312, 0.258613999858312, 0.345960975879418 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.258613999858312, 0.741386000141688, 0.154039024120582 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.741386000141688, 0.258613999858312, 0.845960975879418 ] mass: 32.065000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.759503701198667, 0.759503701198667, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.240496298801333, 0.759503701198667, 0.500000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.759503701198667, 0.240496298801333, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.240496298801333, 0.240496298801333, 0.000000000000000 ] mass: 85.467800 reduced_to: 18supercell: lattice: - [ 11.046842920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.046842920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.127480070000001 ] # c points: - symbol: S # 1 coordinates: [ 0.370693000070844, 0.370693000070844, 0.654039024120582 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.870693000070844, 0.370693000070844, 0.654039024120582 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.370693000070844, 0.870693000070844, 0.654039024120582 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.870693000070844, 0.870693000070844, 0.654039024120582 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.129306999929156, 0.129306999929156, 0.654039024120582 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.629306999929156, 0.129306999929156, 0.654039024120582 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.129306999929156, 0.629306999929156, 0.654039024120582 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.629306999929156, 0.629306999929156, 0.654039024120582 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.370693000070844, 0.370693000070844, 0.345960975879418 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.870693000070844, 0.370693000070844, 0.345960975879418 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.370693000070844, 0.870693000070844, 0.345960975879418 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.870693000070844, 0.870693000070844, 0.345960975879418 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.370693000070844, 0.129306999929156, 0.154039024120582 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.870693000070844, 0.129306999929156, 0.154039024120582 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.370693000070844, 0.629306999929156, 0.154039024120582 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.870693000070844, 0.629306999929156, 0.154039024120582 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.129306999929156, 0.370693000070844, 0.845960975879418 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.629306999929156, 0.370693000070844, 0.845960975879418 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.129306999929156, 0.870693000070844, 0.845960975879418 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.629306999929156, 0.870693000070844, 0.845960975879418 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.129306999929156, 0.129306999929156, 0.345960975879418 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.629306999929156, 0.129306999929156, 0.345960975879418 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.129306999929156, 0.629306999929156, 0.345960975879418 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.629306999929156, 0.629306999929156, 0.345960975879418 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.129306999929156, 0.370693000070844, 0.154039024120582 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.629306999929156, 0.370693000070844, 0.154039024120582 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.129306999929156, 0.870693000070844, 0.154039024120582 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.629306999929156, 0.870693000070844, 0.154039024120582 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.370693000070844, 0.129306999929156, 0.845960975879418 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.870693000070844, 0.129306999929156, 0.845960975879418 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.370693000070844, 0.629306999929156, 0.845960975879418 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.870693000070844, 0.629306999929156, 0.845960975879418 ] mass: 32.065000 reduced_to: 29 - symbol: Ti # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 33 - symbol: Ti # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Ti # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 47 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 48 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 45 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.379751850599333, 0.379751850599333, 0.000000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.879751850599333, 0.379751850599333, 0.000000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.379751850599333, 0.879751850599333, 0.000000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.879751850599333, 0.879751850599333, 0.000000000000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.120248149400666, 0.379751850599333, 0.500000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.620248149400667, 0.379751850599333, 0.500000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.120248149400666, 0.879751850599333, 0.500000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.620248149400667, 0.879751850599333, 0.500000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.379751850599333, 0.120248149400666, 0.500000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.879751850599333, 0.120248149400666, 0.500000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.379751850599333, 0.620248149400667, 0.500000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.879751850599333, 0.620248149400667, 0.500000000000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.120248149400666, 0.120248149400666, 0.000000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.620248149400667, 0.120248149400666, 0.000000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.120248149400666, 0.620248149400667, 0.000000000000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.620248149400667, 0.620248149400667, 0.000000000000000 ] mass: 85.467800 reduced_to: 69nac: born_effective_charge: - # 1 (S) - [ -1.381416380000000, -0.358733770000000, 0.810242780000000 ] - [ -0.358733770000000, -1.381416380000000, 0.810242780000000 ] - [ 0.396188910000000, 0.396188910000000, -1.237339238888889 ] - # 2 (S) - [ -1.381416380000000, -0.358733770000000, -0.810242780000000 ] - [ -0.358733770000000, -1.381416380000000, -0.810242780000000 ] - [ -0.396188910000000, -0.396188910000000, -1.237339238888889 ] - # 3 (S) - [ -1.381416380000000, -0.358733770000000, -0.810242780000000 ] - [ -0.358733770000000, -1.381416380000000, -0.810242780000000 ] - [ -0.396188910000000, -0.396188910000000, -1.237339238888889 ] - # 4 (S) - [ -1.381416380000000, 0.358733770000000, 0.810242780000000 ] - [ 0.358733770000000, -1.381416380000000, -0.810242780000000 ] - [ 0.396188910000000, -0.396188910000000, -1.237339238888889 ] - # 5 (S) - [ -1.381416380000000, 0.358733770000000, 0.810242780000000 ] - [ 0.358733770000000, -1.381416380000000, -0.810242780000000 ] - [ 0.396188910000000, -0.396188910000000, -1.237339238888889 ] - # 6 (S) - [ -1.381416380000000, -0.358733770000000, 0.810242780000000 ] - [ -0.358733770000000, -1.381416380000000, 0.810242780000000 ] - [ 0.396188910000000, 0.396188910000000, -1.237339238888889 ] - # 7 (S) - [ -1.381416380000000, 0.358733770000000, -0.810242780000000 ] - [ 0.358733770000000, -1.381416380000000, 0.810242780000000 ] - [ -0.396188910000000, 0.396188910000000, -1.237339238888889 ] - # 8 (S) - [ -1.381416380000000, 0.358733770000000, -0.810242780000000 ] - [ 0.358733770000000, -1.381416380000000, 0.810242780000000 ] - [ -0.396188910000000, 0.396188910000000, -1.237339238888889 ] - # 9 (Ti) - [ 2.420293560000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.420293560000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.989990771111112 ] - # 10 (Ti) - [ 2.420293560000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.420293560000001, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.989990771111112 ] - # 11 (Cu) - [ 0.132892810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.560258270000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.212492091111111 ] - # 12 (Cu) - [ 0.560258270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.132892810000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.212492091111111 ] - # 13 (Cu) - [ 0.132892810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.560258270000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.212492091111111 ] - # 14 (Cu) - [ 0.560258270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.132892810000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.212492091111111 ] - # 15 (Rb) - [ 1.206110440000000, -0.004282460000000, 0.000000000000000 ] - [ -0.004282460000000, 1.206110440000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.767191001111112 ] - # 16 (Rb) - [ 1.206110440000000, 0.004282460000000, 0.000000000000000 ] - [ 0.004282460000000, 1.206110440000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.767191001111112 ] - # 17 (Rb) - [ 1.206110440000000, 0.004282460000000, 0.000000000000000 ] - [ 0.004282460000000, 1.206110440000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.767191001111112 ] - # 18 (Rb) - [ 1.206110440000000, -0.004282460000000, 0.000000000000000 ] - [ -0.004282460000000, 1.206110440000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.767191001111112 ] dielectric_constant: - [ 6.110532559999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.110532559999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.470000690000000 ] 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: [ 19, 20, 21, 22, 23, 24 ] - atom: 2 pair_distance: 5.52342146 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: [ 25, 26, 27, 28, 29, 30 ] - atom: 3 pair_distance: 5.52342146 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: [ 31, 32, 33, 34, 35, 36 ] - atom: 4 pair_distance: 7.81129754 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: 5 pair_distance: 3.77107574 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: 6 pair_distance: 3.90796651 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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