# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f678f8bd-1eed-4727-ac54-b97eb106f855/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 Li7VN4 / P4_2/nmc (137) / materials id 582259](https://mdr.nims.go.jp/datasets/c6f7c35d-69e7-4232-80fa-928cf1e49a9d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/nmc" number: 137 Hall_symbol: "P 4n 2n -1n"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.693457880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.693457880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.831183090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579760004976657 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.763636002878356, 0.236363997121644, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.920239995023343 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.236363997121644, 0.763636002878356, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.736363997121644, 0.263636002878356, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079760004976657 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.736363997121644, 0.736363997121644, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.263636002878356, 0.263636002878356, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.236363997121644, 0.236363997121644, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 11 coordinates: [ 0.763636002878356, 0.763636002878356, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 12 coordinates: [ 0.263636002878356, 0.736363997121644, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420239995023343 ] mass: 6.941000 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: V # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 - symbol: V # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 - symbol: N # 17 coordinates: [ 0.225893993261350, 0.000000000000000, 0.712771862284719 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.274106006738650, 0.212771862284719 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.274106006738650, 0.500000000000000, 0.787228137715281 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.774106006738650, 0.000000000000000, 0.712771862284719 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.725893993261350, 0.500000000000000, 0.787228137715281 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.774106006738650, 0.287228137715281 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.725893993261350, 0.212771862284719 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.225893993261350, 0.287228137715281 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.149399610474579, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.149399610474579, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.206988636400447 ] # c*unit_cell: lattice: - [ 6.693457880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.693457880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.831183090000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.579760004976657 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.763636002878356, 0.236363997121644, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.920239995023343 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.236363997121644, 0.763636002878356, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.736363997121644, 0.263636002878356, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.079760004976657 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.736363997121644, 0.736363997121644, 0.500000000000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.263636002878356, 0.263636002878356, 0.500000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.236363997121644, 0.236363997121644, 0.000000000000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.763636002878356, 0.763636002878356, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.263636002878356, 0.736363997121644, 0.500000000000000 ] mass: 6.941000 reduced_to: 12 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.420239995023343 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 14 - symbol: V # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 15 - symbol: V # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 16 - symbol: N # 17 coordinates: [ 0.225893993261350, 0.000000000000000, 0.712771862284719 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.500000000000000, 0.274106006738650, 0.212771862284719 ] mass: 14.006700 reduced_to: 18 - symbol: N # 19 coordinates: [ 0.274106006738650, 0.500000000000000, 0.787228137715281 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.774106006738650, 0.000000000000000, 0.712771862284719 ] mass: 14.006700 reduced_to: 20 - symbol: N # 21 coordinates: [ 0.725893993261350, 0.500000000000000, 0.787228137715281 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.000000000000000, 0.774106006738650, 0.287228137715281 ] mass: 14.006700 reduced_to: 22 - symbol: N # 23 coordinates: [ 0.500000000000000, 0.725893993261350, 0.212771862284719 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.000000000000000, 0.225893993261350, 0.287228137715281 ] mass: 14.006700 reduced_to: 24supercell: lattice: - [ 6.693457880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.693457880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.662366179999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.289880002488329 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.789880002488329 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.763636002878356, 0.236363997121644, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.763636002878356, 0.236363997121644, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.460119997511671 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.960119997511671 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.236363997121644, 0.763636002878356, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.236363997121644, 0.763636002878356, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.736363997121644, 0.263636002878356, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.736363997121644, 0.263636002878356, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 11 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.039880002488329 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.539880002488328 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.736363997121644, 0.736363997121644, 0.250000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 16 coordinates: [ 0.736363997121644, 0.736363997121644, 0.750000000000000 ] mass: 6.941000 reduced_to: 15 - symbol: Li # 17 coordinates: [ 0.263636002878356, 0.263636002878356, 0.250000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.263636002878356, 0.263636002878356, 0.750000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.236363997121644, 0.236363997121644, 0.000000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 20 coordinates: [ 0.236363997121644, 0.236363997121644, 0.500000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 21 coordinates: [ 0.763636002878356, 0.763636002878356, 0.000000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.763636002878356, 0.763636002878356, 0.500000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.263636002878356, 0.736363997121644, 0.250000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 24 coordinates: [ 0.263636002878356, 0.736363997121644, 0.750000000000000 ] mass: 6.941000 reduced_to: 23 - symbol: Li # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.210119997511672 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.710119997511672 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 27 - symbol: V # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 50.941500 reduced_to: 29 - symbol: V # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 50.941500 reduced_to: 29 - symbol: V # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 50.941500 reduced_to: 31 - symbol: V # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 50.941500 reduced_to: 31 - symbol: N # 33 coordinates: [ 0.225893993261350, 0.000000000000000, 0.356385931142360 ] mass: 14.006700 reduced_to: 33 - symbol: N # 34 coordinates: [ 0.225893993261350, 0.000000000000000, 0.856385931142360 ] mass: 14.006700 reduced_to: 33 - symbol: N # 35 coordinates: [ 0.500000000000000, 0.274106006738650, 0.106385931142360 ] mass: 14.006700 reduced_to: 35 - symbol: N # 36 coordinates: [ 0.500000000000000, 0.274106006738650, 0.606385931142360 ] mass: 14.006700 reduced_to: 35 - symbol: N # 37 coordinates: [ 0.274106006738650, 0.500000000000000, 0.393614068857640 ] mass: 14.006700 reduced_to: 37 - symbol: N # 38 coordinates: [ 0.274106006738650, 0.500000000000000, 0.893614068857640 ] mass: 14.006700 reduced_to: 37 - symbol: N # 39 coordinates: [ 0.774106006738650, 0.000000000000000, 0.356385931142360 ] mass: 14.006700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.774106006738650, 0.000000000000000, 0.856385931142360 ] mass: 14.006700 reduced_to: 39 - symbol: N # 41 coordinates: [ 0.725893993261350, 0.500000000000000, 0.393614068857640 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.725893993261350, 0.500000000000000, 0.893614068857640 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.000000000000000, 0.774106006738650, 0.143614068857640 ] mass: 14.006700 reduced_to: 43 - symbol: N # 44 coordinates: [ 0.000000000000000, 0.774106006738650, 0.643614068857640 ] mass: 14.006700 reduced_to: 43 - symbol: N # 45 coordinates: [ 0.500000000000000, 0.725893993261350, 0.106385931142360 ] mass: 14.006700 reduced_to: 45 - symbol: N # 46 coordinates: [ 0.500000000000000, 0.725893993261350, 0.606385931142360 ] mass: 14.006700 reduced_to: 45 - symbol: N # 47 coordinates: [ 0.000000000000000, 0.225893993261350, 0.143614068857640 ] mass: 14.006700 reduced_to: 47 - symbol: N # 48 coordinates: [ 0.000000000000000, 0.225893993261350, 0.643614068857640 ] mass: 14.006700 reduced_to: 47nac: born_effective_charge: - # 1 (Li) - [ 1.371473220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351310380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885902910833333 ] - # 2 (Li) - [ 0.809156950000000, -0.437904330000000, 0.001388840000000 ] - [ -0.437904330000000, 0.809156950000000, 0.001388840000000 ] - [ 0.230965110000000, 0.230965110000000, 0.853163230833333 ] - # 3 (Li) - [ 1.371473220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.351310380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885902910833333 ] - # 4 (Li) - [ 0.809156950000000, -0.437904330000000, -0.001388840000000 ] - [ -0.437904330000000, 0.809156950000000, -0.001388840000000 ] - [ -0.230965110000000, -0.230965110000000, 0.853163230833333 ] - # 5 (Li) - [ 0.809156950000000, -0.437904330000000, 0.001388840000000 ] - [ -0.437904330000000, 0.809156950000000, 0.001388840000000 ] - [ 0.230965110000000, 0.230965110000000, 0.853163230833333 ] - # 6 (Li) - [ 0.339950500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.339950500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.165667710833333 ] - # 7 (Li) - [ 1.351310380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.371473220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885902910833333 ] - # 8 (Li) - [ 0.809156950000000, 0.437904330000000, 0.001388840000000 ] - [ 0.437904330000000, 0.809156950000000, -0.001388840000000 ] - [ 0.230965110000000, -0.230965110000000, 0.853163230833333 ] - # 9 (Li) - [ 0.809156950000000, 0.437904330000000, -0.001388840000000 ] - [ 0.437904330000000, 0.809156950000000, 0.001388840000000 ] - [ -0.230965110000000, 0.230965110000000, 0.853163230833333 ] - # 10 (Li) - [ 0.809156950000000, 0.437904330000000, -0.001388840000000 ] - [ 0.437904330000000, 0.809156950000000, 0.001388840000000 ] - [ -0.230965110000000, 0.230965110000000, 0.853163230833333 ] - # 11 (Li) - [ 0.809156950000000, 0.437904330000000, 0.001388840000000 ] - [ 0.437904330000000, 0.809156950000000, -0.001388840000000 ] - [ 0.230965110000000, -0.230965110000000, 0.853163230833333 ] - # 12 (Li) - [ 0.809156950000000, -0.437904330000000, -0.001388840000000 ] - [ -0.437904330000000, 0.809156950000000, -0.001388840000000 ] - [ -0.230965110000000, -0.230965110000000, 0.853163230833333 ] - # 13 (Li) - [ 1.351310380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.371473220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.885902910833333 ] - # 14 (Li) - [ 0.339950500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.339950500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.165667710833333 ] - # 15 (V) - [ 2.703108299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.703108299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.284150820833333 ] - # 16 (V) - [ 2.703108299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.703108299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.284150820833333 ] - # 17 (N) - [ -3.002139060000000, 0.000000000000000, -0.966864510000000 ] - [ 0.000000000000000, -1.499096040000000, 0.000000000000000 ] - [ -0.700891070000000, 0.000000000000000, -2.158569319166666 ] - # 18 (N) - [ -1.499096040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.002139060000000, 0.966864510000000 ] - [ 0.000000000000000, 0.700891070000000, -2.158569319166666 ] - # 19 (N) - [ -3.002139060000000, 0.000000000000000, -0.966864510000000 ] - [ 0.000000000000000, -1.499096040000000, 0.000000000000000 ] - [ -0.700891070000000, 0.000000000000000, -2.158569319166666 ] - # 20 (N) - [ -3.002139060000000, 0.000000000000000, 0.966864510000000 ] - [ 0.000000000000000, -1.499096040000000, 0.000000000000000 ] - [ 0.700891070000000, 0.000000000000000, -2.158569319166666 ] - # 21 (N) - [ -3.002139060000000, 0.000000000000000, 0.966864510000000 ] - [ 0.000000000000000, -1.499096040000000, 0.000000000000000 ] - [ 0.700891070000000, 0.000000000000000, -2.158569319166666 ] - # 22 (N) - [ -1.499096040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.002139060000000, -0.966864510000000 ] - [ 0.000000000000000, -0.700891070000000, -2.158569319166666 ] - # 23 (N) - [ -1.499096040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.002139060000000, -0.966864510000000 ] - [ 0.000000000000000, -0.700891070000000, -2.158569319166666 ] - # 24 (N) - [ -1.499096040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.002139060000000, 0.966864510000000 ] - [ 0.000000000000000, 0.700891070000000, -2.158569319166666 ] dielectric_constant: - [ 5.132345999999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.132345999999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.863221170000001 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 2 pair_distance: 4.83118309 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: 3.66908013 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: 3.12072096 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: 5 pair_distance: 5.01068407 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: 6 pair_distance: 5.70556344 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: 7 pair_distance: 3.66908013 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 ] - 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