# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7891673d-437a-4fa3-85da-c0f6ddd7385c/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 Nb3Sb2Te5 / I-43m (217) / materials id 569571](https://mdr.nims.go.jp/datasets/11dc1b25-41b7-4da5-876b-dd3881d6a284) ## 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: - [ -4.890812730000000, 4.890812730000000, 4.890812730000000 ] # a - [ 4.890812730000000, -4.890812730000000, 4.890812730000000 ] # b - [ 4.890812730000000, 4.890812730000000, -4.890812730000000 ] # c points: - symbol: Nb # 1 coordinates: [ 0.342790964177058, 0.342790964177058, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 2 coordinates: [ 0.657209035822942, 0.000000000000000, 0.657209035822942 ] mass: 92.906380 - symbol: Nb # 3 coordinates: [ 0.342790964177058, 0.000000000000000, 0.342790964177058 ] mass: 92.906380 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.657209035822942, 0.657209035822942 ] mass: 92.906380 - symbol: Nb # 5 coordinates: [ 0.000000000000000, 0.342790964177058, 0.342790964177058 ] mass: 92.906380 - symbol: Nb # 6 coordinates: [ 0.657209035822942, 0.657209035822942, 0.000000000000000 ] mass: 92.906380 - symbol: Sb # 7 coordinates: [ 0.667295107369476, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.332704892630524, 0.332704892630524, 0.332704892630524 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.000000000000000, 0.667295107369476, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667295107369476 ] mass: 121.760000 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.325271108341106, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.674728891658894, 0.674728891658894, 0.674728891658894 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 17 coordinates: [ 0.325271108341106, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.325271108341106 ] mass: 127.600000 - symbol: Te # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 - symbol: Te # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.102232497460601, 0.102232497460601 ] # a* - [ 0.102232497460601, 0.000000000000000, 0.102232497460601 ] # b* - [ 0.102232497460601, 0.102232497460601, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.781625460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.781625460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.781625460000001 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.342790964177058 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.000000000000000, 0.657209035822942, 0.000000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.000000000000000, 0.342790964177058, 0.000000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.657209035822942, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.342790964177058, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.657209035822942 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.842790964177058 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.157209035822942, 0.500000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 9 coordinates: [ 0.500000000000000, 0.842790964177058, 0.500000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 10 coordinates: [ 0.157209035822942, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 11 coordinates: [ 0.842790964177058, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.157209035822942 ] mass: 92.906380 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.166352446315262, 0.833647553684738, 0.833647553684738 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.166352446315262, 0.166352446315262, 0.166352446315262 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.833647553684738, 0.166352446315262, 0.833647553684738 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.333647553684738, 0.333647553684738, 0.666352446315262 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.666352446315262, 0.333647553684738, 0.333647553684738 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 18 coordinates: [ 0.666352446315262, 0.666352446315262, 0.666352446315262 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 19 coordinates: [ 0.333647553684738, 0.666352446315262, 0.333647553684738 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 20 coordinates: [ 0.833647553684738, 0.833647553684738, 0.166352446315262 ] mass: 121.760000 reduced_to: 16 - symbol: Te # 21 coordinates: [ 0.662635554170553, 0.337364445829447, 0.662635554170553 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.337364445829447, 0.337364445829447, 0.337364445829447 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.337364445829447, 0.662635554170553, 0.662635554170553 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.162635554170553, 0.162635554170553, 0.837364445829447 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.162635554170553, 0.837364445829447, 0.162635554170553 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 33 coordinates: [ 0.837364445829447, 0.837364445829447, 0.837364445829447 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 35 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 37 coordinates: [ 0.837364445829447, 0.162635554170553, 0.162635554170553 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 38 coordinates: [ 0.662635554170553, 0.662635554170553, 0.337364445829447 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 30supercell: lattice: - [ 9.781625460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.781625460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.781625460000001 ] # c points: - symbol: Nb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.342790964177058 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 2 coordinates: [ 0.000000000000000, 0.657209035822942, 0.000000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 3 coordinates: [ 0.000000000000000, 0.342790964177058, 0.000000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.657209035822942, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 5 coordinates: [ 0.342790964177058, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.657209035822942 ] mass: 92.906380 reduced_to: 6 - symbol: Nb # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.842790964177058 ] mass: 92.906380 reduced_to: 1 - symbol: Nb # 8 coordinates: [ 0.500000000000000, 0.157209035822942, 0.500000000000000 ] mass: 92.906380 reduced_to: 2 - symbol: Nb # 9 coordinates: [ 0.500000000000000, 0.842790964177058, 0.500000000000000 ] mass: 92.906380 reduced_to: 3 - symbol: Nb # 10 coordinates: [ 0.157209035822942, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 4 - symbol: Nb # 11 coordinates: [ 0.842790964177058, 0.500000000000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 5 - symbol: Nb # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.157209035822942 ] mass: 92.906380 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.166352446315262, 0.833647553684738, 0.833647553684738 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.166352446315262, 0.166352446315262, 0.166352446315262 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.833647553684738, 0.166352446315262, 0.833647553684738 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.333647553684738, 0.333647553684738, 0.666352446315262 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.666352446315262, 0.333647553684738, 0.333647553684738 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 18 coordinates: [ 0.666352446315262, 0.666352446315262, 0.666352446315262 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 19 coordinates: [ 0.333647553684738, 0.666352446315262, 0.333647553684738 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 20 coordinates: [ 0.833647553684738, 0.833647553684738, 0.166352446315262 ] mass: 121.760000 reduced_to: 16 - symbol: Te # 21 coordinates: [ 0.662635554170553, 0.337364445829447, 0.662635554170553 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 23 coordinates: [ 0.337364445829447, 0.337364445829447, 0.337364445829447 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 27 coordinates: [ 0.337364445829447, 0.662635554170553, 0.662635554170553 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 28 coordinates: [ 0.162635554170553, 0.162635554170553, 0.837364445829447 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 29 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 30 - symbol: Te # 31 coordinates: [ 0.162635554170553, 0.837364445829447, 0.162635554170553 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 22 - symbol: Te # 33 coordinates: [ 0.837364445829447, 0.837364445829447, 0.837364445829447 ] mass: 127.600000 reduced_to: 23 - symbol: Te # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 24 - symbol: Te # 35 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 26 - symbol: Te # 37 coordinates: [ 0.837364445829447, 0.162635554170553, 0.162635554170553 ] mass: 127.600000 reduced_to: 27 - symbol: Te # 38 coordinates: [ 0.662635554170553, 0.662635554170553, 0.337364445829447 ] mass: 127.600000 reduced_to: 28 - symbol: Te # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 30nac: born_effective_charge: - # 1 (Nb) - [ -3.907906411000001, -0.131059550000000, 0.000000000000000 ] - [ -0.131059550000000, -3.907906411000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.685954050999999 ] - # 2 (Nb) - [ -3.907906411000001, 0.000000000000000, 0.131059550000000 ] - [ 0.000000000000000, -3.685954050999999, 0.000000000000000 ] - [ 0.131059550000000, 0.000000000000000, -3.907906411000001 ] - # 3 (Nb) - [ -3.907906411000001, 0.000000000000000, -0.131059550000000 ] - [ 0.000000000000000, -3.685954050999999, 0.000000000000000 ] - [ -0.131059550000000, 0.000000000000000, -3.907906411000001 ] - # 4 (Nb) - [ -3.685954050999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.907906411000001, 0.131059550000000 ] - [ 0.000000000000000, 0.131059550000000, -3.907906411000001 ] - # 5 (Nb) - [ -3.685954050999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.907906411000001, -0.131059550000000 ] - [ 0.000000000000000, -0.131059550000000, -3.907906411000001 ] - # 6 (Nb) - [ -3.907906411000001, 0.131059550000000, 0.000000000000000 ] - [ 0.131059550000000, -3.907906411000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.685954050999999 ] - # 7 (Sb) - [ 2.598413698999999, -0.092191220000000, -0.092191220000000 ] - [ -0.092191220000000, 2.598413698999999, 0.092191220000000 ] - [ -0.092191220000000, 0.092191220000000, 2.598413698999999 ] - # 8 (Sb) - [ 2.598413698999999, 0.092191220000000, 0.092191220000000 ] - [ 0.092191220000000, 2.598413698999999, 0.092191220000000 ] - [ 0.092191220000000, 0.092191220000000, 2.598413698999999 ] - # 9 (Sb) - [ 2.598413698999999, -0.092191220000000, 0.092191220000000 ] - [ -0.092191220000000, 2.598413698999999, -0.092191220000000 ] - [ 0.092191220000000, -0.092191220000000, 2.598413698999999 ] - # 10 (Sb) - [ 2.598413698999999, 0.092191220000000, -0.092191220000000 ] - [ 0.092191220000000, 2.598413698999999, -0.092191220000000 ] - [ -0.092191220000000, -0.092191220000000, 2.598413698999999 ] - # 11 (Te) - [ 1.903832039000000, -0.248460480000000, 0.248460480000000 ] - [ -0.248460480000000, 1.903832039000000, -0.248460480000000 ] - [ 0.248460480000000, -0.248460480000000, 1.903832039000000 ] - # 12 (Te) - [ 0.421300999000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.037987199000003, 0.006377740000000 ] - [ 0.000000000000000, -0.006377740000000, 1.037987199000003 ] - # 13 (Te) - [ 1.903832039000000, 0.248460480000000, 0.248460480000000 ] - [ 0.248460480000000, 1.903832039000000, 0.248460480000000 ] - [ 0.248460480000000, 0.248460480000000, 1.903832039000000 ] - # 14 (Te) - [ 1.037987199000002, -0.006377740000000, 0.000000000000000 ] - [ 0.006377740000000, 1.037987199000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.421300999000001 ] - # 15 (Te) - [ 0.421300999000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.037987199000003, -0.006377740000000 ] - [ 0.000000000000000, 0.006377740000000, 1.037987199000003 ] - # 16 (Te) - [ 1.037987199000002, 0.006377740000000, 0.000000000000000 ] - [ -0.006377740000000, 1.037987199000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.421300999000001 ] - # 17 (Te) - [ 1.903832039000000, -0.248460480000000, -0.248460480000000 ] - [ -0.248460480000000, 1.903832039000000, 0.248460480000000 ] - [ -0.248460480000000, 0.248460480000000, 1.903832039000000 ] - # 18 (Te) - [ 1.903832039000000, 0.248460480000000, -0.248460480000000 ] - [ 0.248460480000000, 1.903832039000000, -0.248460480000000 ] - [ -0.248460480000000, -0.248460480000000, 1.903832039000000 ] - # 19 (Te) - [ 1.037987199000002, 0.000000000000000, -0.006377740000000 ] - [ 0.000000000000000, 0.421300999000001, 0.000000000000000 ] - [ 0.006377740000000, 0.000000000000000, 1.037987199000003 ] - # 20 (Te) - [ 1.037987199000002, 0.000000000000000, 0.006377740000000 ] - [ 0.000000000000000, 0.421300999000001, 0.000000000000000 ] - [ -0.006377740000000, 0.000000000000000, 1.037987199000003 ] dielectric_constant: - [ 23.519682149999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 23.519682149999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 23.519682149999998 ] 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: 4.74193278 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: 3 pair_distance: 4.74193278 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: 4 pair_distance: 4.74193278 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: 5 pair_distance: 4.74193278 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: 6 pair_distance: 3.07551981 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: 7 pair_distance: 8.47113614 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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