# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7a0b4c92-ee2a-4cea-bea0-c14463b5438e/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 RbGaH2 / Pnma (62) / materials id 974682](https://mdr.nims.go.jp/datasets/f00e59ef-c1a8-48dd-a088-c06ee70ee39e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.381234380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.462249479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.194169840000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.623920513128458, 0.750000000000000, 0.671869002292363 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.123920513128458, 0.750000000000000, 0.828130997707637 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.876079486871542, 0.250000000000000, 0.171869002292363 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.376079486871542, 0.250000000000000, 0.328130997707637 ] mass: 85.467800 - symbol: Ga # 5 coordinates: [ 0.937487913946553, 0.250000000000000, 0.535395594261680 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.437487913946553, 0.250000000000000, 0.964604405738320 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.562512086053447, 0.750000000000000, 0.035395594261680 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.062512086053447, 0.750000000000000, 0.464604405738320 ] mass: 69.723000 - symbol: H # 9 coordinates: [ 0.277656559622752, 0.750000000000000, 0.519663330757909 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.897644475808261, 0.250000000000000, 0.711989673311091 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.397644475808261, 0.250000000000000, 0.788010326688909 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.777656559622752, 0.750000000000000, 0.980336669242091 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.222343440377248, 0.250000000000000, 0.019663330757909 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.602355524191739, 0.750000000000000, 0.211989673311091 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.102355524191739, 0.750000000000000, 0.288010326688909 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.722343440377248, 0.250000000000000, 0.480336669242091 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.135478694825025, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.224102216714248, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108764577705473 ] # c*unit_cell: lattice: - [ 7.381234380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.462249479999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.194169840000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.623920513128458, 0.750000000000000, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.123920513128458, 0.750000000000000, 0.828130997707637 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.876079486871542, 0.250000000000000, 0.171869002292363 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.376079486871542, 0.250000000000000, 0.328130997707637 ] mass: 85.467800 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.937487913946553, 0.250000000000000, 0.535395594261680 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.437487913946553, 0.250000000000000, 0.964604405738320 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.562512086053447, 0.750000000000000, 0.035395594261680 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.062512086053447, 0.750000000000000, 0.464604405738320 ] mass: 69.723000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.277656559622752, 0.750000000000000, 0.519663330757909 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.897644475808261, 0.250000000000000, 0.711989673311091 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.397644475808261, 0.250000000000000, 0.788010326688909 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.777656559622752, 0.750000000000000, 0.980336669242091 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.222343440377248, 0.250000000000000, 0.019663330757909 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.602355524191739, 0.750000000000000, 0.211989673311091 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.102355524191739, 0.750000000000000, 0.288010326688909 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.722343440377248, 0.250000000000000, 0.480336669242091 ] mass: 1.007940 reduced_to: 16supercell: lattice: - [ 14.762468760000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.386748439999996, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.194169840000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.311960256564229, 0.250000000000000, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.811960256564229, 0.250000000000000, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.311960256564229, 0.583333333333333, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.811960256564229, 0.583333333333333, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.311960256564229, 0.916666666666667, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.811960256564229, 0.916666666666667, 0.671869002292363 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.061960256564229, 0.250000000000000, 0.828130997707637 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.561960256564229, 0.250000000000000, 0.828130997707637 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.061960256564229, 0.583333333333333, 0.828130997707637 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.561960256564229, 0.583333333333333, 0.828130997707637 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.061960256564229, 0.916666666666667, 0.828130997707637 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.561960256564229, 0.916666666666667, 0.828130997707637 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.438039743435771, 0.083333333333333, 0.171869002292363 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.938039743435771, 0.083333333333333, 0.171869002292363 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.438039743435771, 0.416666666666667, 0.171869002292363 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.938039743435771, 0.416666666666667, 0.171869002292363 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.438039743435771, 0.750000000000000, 0.171869002292363 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.938039743435771, 0.750000000000000, 0.171869002292363 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.188039743435771, 0.083333333333333, 0.328130997707637 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.688039743435771, 0.083333333333333, 0.328130997707637 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.188039743435771, 0.416666666666667, 0.328130997707637 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.688039743435771, 0.416666666666667, 0.328130997707637 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.188039743435771, 0.750000000000000, 0.328130997707637 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.688039743435771, 0.750000000000000, 0.328130997707637 ] mass: 85.467800 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.468743956973276, 0.083333333333333, 0.535395594261680 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.968743956973277, 0.083333333333333, 0.535395594261680 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.468743956973276, 0.416666666666667, 0.535395594261680 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.968743956973277, 0.416666666666667, 0.535395594261680 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.468743956973276, 0.750000000000000, 0.535395594261680 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.968743956973277, 0.750000000000000, 0.535395594261680 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.218743956973277, 0.083333333333333, 0.964604405738320 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.718743956973277, 0.083333333333333, 0.964604405738320 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 33 coordinates: [ 0.218743956973277, 0.416666666666667, 0.964604405738320 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 34 coordinates: [ 0.718743956973277, 0.416666666666667, 0.964604405738320 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 35 coordinates: [ 0.218743956973277, 0.750000000000000, 0.964604405738320 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 36 coordinates: [ 0.718743956973277, 0.750000000000000, 0.964604405738320 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 37 coordinates: [ 0.281256043026724, 0.250000000000000, 0.035395594261680 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.781256043026723, 0.250000000000000, 0.035395594261680 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.281256043026724, 0.583333333333333, 0.035395594261680 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.781256043026723, 0.583333333333333, 0.035395594261680 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.281256043026724, 0.916666666666667, 0.035395594261680 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 42 coordinates: [ 0.781256043026723, 0.916666666666667, 0.035395594261680 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 43 coordinates: [ 0.031256043026724, 0.250000000000000, 0.464604405738320 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.531256043026723, 0.250000000000000, 0.464604405738320 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 45 coordinates: [ 0.031256043026724, 0.583333333333333, 0.464604405738320 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 46 coordinates: [ 0.531256043026723, 0.583333333333333, 0.464604405738320 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 47 coordinates: [ 0.031256043026724, 0.916666666666667, 0.464604405738320 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 48 coordinates: [ 0.531256043026723, 0.916666666666667, 0.464604405738320 ] mass: 69.723000 reduced_to: 43 - symbol: H # 49 coordinates: [ 0.138828279811376, 0.250000000000000, 0.519663330757909 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.638828279811376, 0.250000000000000, 0.519663330757909 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.138828279811376, 0.583333333333333, 0.519663330757909 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.638828279811376, 0.583333333333333, 0.519663330757909 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.138828279811376, 0.916666666666667, 0.519663330757909 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.638828279811376, 0.916666666666667, 0.519663330757909 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.448822237904131, 0.083333333333333, 0.711989673311091 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.948822237904130, 0.083333333333333, 0.711989673311091 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.448822237904131, 0.416666666666667, 0.711989673311091 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.948822237904130, 0.416666666666667, 0.711989673311091 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.448822237904131, 0.750000000000000, 0.711989673311091 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.948822237904130, 0.750000000000000, 0.711989673311091 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.198822237904131, 0.083333333333333, 0.788010326688909 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.698822237904130, 0.083333333333333, 0.788010326688909 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.198822237904131, 0.416666666666667, 0.788010326688909 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.698822237904130, 0.416666666666667, 0.788010326688909 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.198822237904131, 0.750000000000000, 0.788010326688909 ] mass: 1.007940 reduced_to: 61 - symbol: H # 66 coordinates: [ 0.698822237904130, 0.750000000000000, 0.788010326688909 ] mass: 1.007940 reduced_to: 61 - symbol: H # 67 coordinates: [ 0.388828279811376, 0.250000000000000, 0.980336669242091 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.888828279811376, 0.250000000000000, 0.980336669242091 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.388828279811376, 0.583333333333333, 0.980336669242091 ] mass: 1.007940 reduced_to: 67 - symbol: H # 70 coordinates: [ 0.888828279811376, 0.583333333333333, 0.980336669242091 ] mass: 1.007940 reduced_to: 67 - symbol: H # 71 coordinates: [ 0.388828279811376, 0.916666666666667, 0.980336669242091 ] mass: 1.007940 reduced_to: 67 - symbol: H # 72 coordinates: [ 0.888828279811376, 0.916666666666667, 0.980336669242091 ] mass: 1.007940 reduced_to: 67 - symbol: H # 73 coordinates: [ 0.111171720188624, 0.083333333333333, 0.019663330757909 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.611171720188624, 0.083333333333333, 0.019663330757909 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.111171720188624, 0.416666666666667, 0.019663330757909 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.611171720188624, 0.416666666666667, 0.019663330757909 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.111171720188624, 0.750000000000000, 0.019663330757909 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.611171720188624, 0.750000000000000, 0.019663330757909 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.301177762095869, 0.250000000000000, 0.211989673311091 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.801177762095870, 0.250000000000000, 0.211989673311091 ] mass: 1.007940 reduced_to: 79 - symbol: H # 81 coordinates: [ 0.301177762095869, 0.583333333333333, 0.211989673311091 ] mass: 1.007940 reduced_to: 79 - symbol: H # 82 coordinates: [ 0.801177762095870, 0.583333333333333, 0.211989673311091 ] mass: 1.007940 reduced_to: 79 - symbol: H # 83 coordinates: [ 0.301177762095869, 0.916666666666667, 0.211989673311091 ] mass: 1.007940 reduced_to: 79 - symbol: H # 84 coordinates: [ 0.801177762095870, 0.916666666666667, 0.211989673311091 ] mass: 1.007940 reduced_to: 79 - symbol: H # 85 coordinates: [ 0.051177762095870, 0.250000000000000, 0.288010326688909 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.551177762095870, 0.250000000000000, 0.288010326688909 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.051177762095870, 0.583333333333333, 0.288010326688909 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.551177762095870, 0.583333333333333, 0.288010326688909 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.051177762095870, 0.916666666666667, 0.288010326688909 ] mass: 1.007940 reduced_to: 85 - symbol: H # 90 coordinates: [ 0.551177762095870, 0.916666666666667, 0.288010326688909 ] mass: 1.007940 reduced_to: 85 - symbol: H # 91 coordinates: [ 0.361171720188624, 0.083333333333333, 0.480336669242091 ] mass: 1.007940 reduced_to: 91 - symbol: H # 92 coordinates: [ 0.861171720188624, 0.083333333333333, 0.480336669242091 ] mass: 1.007940 reduced_to: 91 - symbol: H # 93 coordinates: [ 0.361171720188624, 0.416666666666667, 0.480336669242091 ] mass: 1.007940 reduced_to: 91 - symbol: H # 94 coordinates: [ 0.861171720188624, 0.416666666666667, 0.480336669242091 ] mass: 1.007940 reduced_to: 91 - symbol: H # 95 coordinates: [ 0.361171720188624, 0.750000000000000, 0.480336669242091 ] mass: 1.007940 reduced_to: 91 - symbol: H # 96 coordinates: [ 0.861171720188624, 0.750000000000000, 0.480336669242091 ] mass: 1.007940 reduced_to: 91nac: born_effective_charge: - # 1 (Rb) - [ 1.170740987500000, 0.000000000000000, -0.239352130000000 ] - [ 0.000000000000000, 1.224949020000000, 0.000000000000000 ] - [ -0.302363020000000, 0.000000000000000, 1.228537490000000 ] - # 2 (Rb) - [ 1.170740987500000, 0.000000000000000, 0.239352130000000 ] - [ 0.000000000000000, 1.224949020000000, 0.000000000000000 ] - [ 0.302363020000000, 0.000000000000000, 1.228537490000000 ] - # 3 (Rb) - [ 1.170740987500000, 0.000000000000000, 0.239352130000000 ] - [ 0.000000000000000, 1.224949020000000, 0.000000000000000 ] - [ 0.302363020000000, 0.000000000000000, 1.228537490000000 ] - # 4 (Rb) - [ 1.170740987500000, 0.000000000000000, -0.239352130000000 ] - [ 0.000000000000000, 1.224949020000000, 0.000000000000000 ] - [ -0.302363020000000, 0.000000000000000, 1.228537490000000 ] - # 5 (Ga) - [ 0.610561647500000, 0.000000000000000, -0.048486090000000 ] - [ 0.000000000000000, -0.466386490000000, 0.000000000000000 ] - [ -0.026503380000000, 0.000000000000000, 0.445020780000000 ] - # 6 (Ga) - [ 0.610561647500000, 0.000000000000000, 0.048486090000000 ] - [ 0.000000000000000, -0.466386490000000, 0.000000000000000 ] - [ 0.026503380000000, 0.000000000000000, 0.445020780000000 ] - # 7 (Ga) - [ 0.610561647500000, 0.000000000000000, 0.048486090000000 ] - [ 0.000000000000000, -0.466386490000000, 0.000000000000000 ] - [ 0.026503380000000, 0.000000000000000, 0.445020780000000 ] - # 8 (Ga) - [ 0.610561647500000, 0.000000000000000, -0.048486090000000 ] - [ 0.000000000000000, -0.466386490000000, 0.000000000000000 ] - [ -0.026503380000000, 0.000000000000000, 0.445020780000000 ] - # 9 (H) - [ -1.258441702500000, 0.000000000000000, -0.157499630000000 ] - [ 0.000000000000000, -0.321130430000000, 0.000000000000000 ] - [ -0.164461250000000, 0.000000000000000, -0.565938180000000 ] - # 10 (H) - [ -0.522860932500000, 0.000000000000000, 0.147474470000000 ] - [ 0.000000000000000, -0.437432100000000, 0.000000000000000 ] - [ 0.187415950000000, 0.000000000000000, -1.107620090000000 ] - # 11 (H) - [ -0.522860932500000, 0.000000000000000, -0.147474470000000 ] - [ 0.000000000000000, -0.437432100000000, 0.000000000000000 ] - [ -0.187415950000000, 0.000000000000000, -1.107620090000000 ] - # 12 (H) - [ -1.258441702500000, 0.000000000000000, 0.157499630000000 ] - [ 0.000000000000000, -0.321130430000000, 0.000000000000000 ] - [ 0.164461250000000, 0.000000000000000, -0.565938180000000 ] - # 13 (H) - [ -1.258441702500000, 0.000000000000000, 0.157499630000000 ] - [ 0.000000000000000, -0.321130430000000, 0.000000000000000 ] - [ 0.164461250000000, 0.000000000000000, -0.565938180000000 ] - # 14 (H) - [ -0.522860932500000, 0.000000000000000, -0.147474470000000 ] - [ 0.000000000000000, -0.437432100000000, 0.000000000000000 ] - [ -0.187415950000000, 0.000000000000000, -1.107620090000000 ] - # 15 (H) - [ -0.522860932500000, 0.000000000000000, 0.147474470000000 ] - [ 0.000000000000000, -0.437432100000000, 0.000000000000000 ] - [ 0.187415950000000, 0.000000000000000, -1.107620090000000 ] - # 16 (H) - [ -1.258441702500000, 0.000000000000000, -0.157499630000000 ] - [ 0.000000000000000, -0.321130430000000, 0.000000000000000 ] - [ -0.164461250000000, 0.000000000000000, -0.565938180000000 ] dielectric_constant: - [ 3.898999709999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.432601879999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.788577870000001 ] 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: - [ 0.0074078064506973, 0.0067174700288879, 0.0000000000000000 ] - [ -0.0074078064506973, -0.0067174700288879, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 2 pair_distance: 7.38123438 displacements: - [ 0.0074078064506973, 0.0067174700288879, 0.0000000000000000 ] - [ -0.0074078064506973, -0.0067174700288879, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - 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