# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/dbf5602b-0832-460f-8b93-af49cde3ed58/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 LiH2BrO / Cmcm (63) / materials id 754153](https://mdr.nims.go.jp/datasets/09b18533-8292-4e92-acf7-f03fb28d8c7a) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.009303215000000, -3.917371145000000, 0.000000000000000 ] # a - [ 4.009303215000000, 3.917371145000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.770604260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.695567559999998, 0.304432440000002, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.304432440000002, 0.695567559999998, 0.750000000000000 ] mass: 6.941000 - symbol: H # 5 coordinates: [ 0.593582449999997, 0.212532290000005, 0.933208800000002 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.212532290000005, 0.593582449999997, 0.066791199999998 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.212532290000005, 0.593582449999997, 0.433208800000002 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.593582449999997, 0.212532290000005, 0.566791199999998 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.787467709999995, 0.406417550000003, 0.566791199999998 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.406417550000003, 0.787467709999995, 0.066791199999998 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.787467709999995, 0.406417550000003, 0.933208800000002 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.406417550000003, 0.787467709999995, 0.433208800000002 ] mass: 1.007940 - symbol: Br # 13 coordinates: [ 0.212109190000001, 0.275550550000007, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.275550550000007, 0.212109190000001, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.724449449999993, 0.787890809999999, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.787890809999999, 0.724449449999993, 0.750000000000000 ] mass: 79.904000 - symbol: O # 17 coordinates: [ 0.740997739999997, 0.259002260000003, 0.995487580000001 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.740997739999997, 0.259002260000003, 0.504512419999999 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.259002260000003, 0.740997739999997, 0.495487580000001 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.259002260000003, 0.740997739999997, 0.004512419999999 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.124709949132645, -0.127636616877158, 0.000000000000000 ] # a* - [ 0.124709949132645, 0.127636616877158, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.128690120683099 ] # c*unit_cell: lattice: - [ 8.018606430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.834742289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.770604260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.804432440000002, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.195567559999998, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.304432440000002, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.000000000000000, 0.695567559999998, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.403057370000001, 0.809474920000004, 0.933208800000002 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.403057370000001, 0.190525079999996, 0.066791199999998 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.403057370000001, 0.190525079999996, 0.433208800000002 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.403057370000001, 0.809474920000004, 0.566791199999998 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.596942629999999, 0.809474920000004, 0.566791199999998 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.596942629999999, 0.190525079999996, 0.066791199999998 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.596942629999999, 0.809474920000004, 0.933208800000002 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.596942629999999, 0.190525079999996, 0.433208800000002 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.903057370000001, 0.309474920000004, 0.933208800000002 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.903057370000001, 0.690525079999996, 0.066791199999998 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.903057370000001, 0.690525079999996, 0.433208800000002 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.903057370000001, 0.309474920000004, 0.566791199999998 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.096942629999999, 0.309474920000004, 0.566791199999998 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.096942629999999, 0.690525079999996, 0.066791199999998 ] mass: 1.007940 reduced_to: 14 - symbol: H # 23 coordinates: [ 0.096942629999999, 0.309474920000004, 0.933208800000002 ] mass: 1.007940 reduced_to: 15 - symbol: H # 24 coordinates: [ 0.096942629999999, 0.690525079999996, 0.433208800000002 ] mass: 1.007940 reduced_to: 16 - symbol: Br # 25 coordinates: [ 0.243829870000004, 0.031720680000003, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.243829870000004, 0.968279319999997, 0.750000000000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.756170129999996, 0.031720680000003, 0.250000000000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.756170129999996, 0.968279319999997, 0.750000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.743829870000004, 0.531720680000003, 0.250000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.743829870000004, 0.468279319999997, 0.750000000000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 31 coordinates: [ 0.256170129999996, 0.531720680000003, 0.250000000000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 32 coordinates: [ 0.256170129999996, 0.468279319999997, 0.750000000000000 ] mass: 79.904000 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.500000000000000, 0.759002260000003, 0.995487580000001 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.500000000000000, 0.759002260000003, 0.504512419999999 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.500000000000000, 0.240997739999997, 0.495487580000001 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.500000000000000, 0.240997739999997, 0.004512419999999 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.000000000000000, 0.259002260000003, 0.995487580000001 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.259002260000003, 0.504512419999999 ] mass: 15.999400 reduced_to: 34 - symbol: O # 39 coordinates: [ 0.000000000000000, 0.740997739999997, 0.495487580000001 ] mass: 15.999400 reduced_to: 35 - symbol: O # 40 coordinates: [ 0.000000000000000, 0.740997739999997, 0.004512419999999 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 8.018606430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.834742289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.541208520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.804432440000002, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.804432440000002, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.195567559999998, 0.375000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.195567559999998, 0.875000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.304432440000002, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.304432440000002, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.695567559999998, 0.375000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.000000000000000, 0.695567559999998, 0.875000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: H # 17 coordinates: [ 0.403057370000001, 0.809474920000004, 0.466604400000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.403057370000001, 0.809474920000004, 0.966604400000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.403057370000001, 0.190525079999996, 0.033395599999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.403057370000001, 0.190525079999996, 0.533395599999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.403057370000001, 0.190525079999996, 0.216604400000001 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.403057370000001, 0.190525079999996, 0.716604400000001 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.403057370000001, 0.809474920000004, 0.283395599999999 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.403057370000001, 0.809474920000004, 0.783395599999999 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.596942629999999, 0.809474920000004, 0.283395599999999 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.596942629999999, 0.809474920000004, 0.783395599999999 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.596942629999999, 0.190525079999996, 0.033395599999999 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.596942629999999, 0.190525079999996, 0.533395599999999 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.596942629999999, 0.809474920000004, 0.466604400000001 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.596942629999999, 0.809474920000004, 0.966604400000001 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.596942629999999, 0.190525079999996, 0.216604400000001 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.596942629999999, 0.190525079999996, 0.716604400000001 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.903057370000001, 0.309474920000004, 0.466604400000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 34 coordinates: [ 0.903057370000001, 0.309474920000004, 0.966604400000001 ] mass: 1.007940 reduced_to: 17 - symbol: H # 35 coordinates: [ 0.903057370000001, 0.690525079999996, 0.033395599999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.903057370000001, 0.690525079999996, 0.533395599999999 ] mass: 1.007940 reduced_to: 19 - symbol: H # 37 coordinates: [ 0.903057370000001, 0.690525079999996, 0.216604400000001 ] mass: 1.007940 reduced_to: 21 - symbol: H # 38 coordinates: [ 0.903057370000001, 0.690525079999996, 0.716604400000001 ] mass: 1.007940 reduced_to: 21 - symbol: H # 39 coordinates: [ 0.903057370000001, 0.309474920000004, 0.283395599999999 ] mass: 1.007940 reduced_to: 23 - symbol: H # 40 coordinates: [ 0.903057370000001, 0.309474920000004, 0.783395599999999 ] mass: 1.007940 reduced_to: 23 - symbol: H # 41 coordinates: [ 0.096942629999999, 0.309474920000004, 0.283395599999999 ] mass: 1.007940 reduced_to: 25 - symbol: H # 42 coordinates: [ 0.096942629999999, 0.309474920000004, 0.783395599999999 ] mass: 1.007940 reduced_to: 25 - symbol: H # 43 coordinates: [ 0.096942629999999, 0.690525079999996, 0.033395599999999 ] mass: 1.007940 reduced_to: 27 - symbol: H # 44 coordinates: [ 0.096942629999999, 0.690525079999996, 0.533395599999999 ] mass: 1.007940 reduced_to: 27 - symbol: H # 45 coordinates: [ 0.096942629999999, 0.309474920000004, 0.466604400000001 ] mass: 1.007940 reduced_to: 29 - symbol: H # 46 coordinates: [ 0.096942629999999, 0.309474920000004, 0.966604400000001 ] mass: 1.007940 reduced_to: 29 - symbol: H # 47 coordinates: [ 0.096942629999999, 0.690525079999996, 0.216604400000001 ] mass: 1.007940 reduced_to: 31 - symbol: H # 48 coordinates: [ 0.096942629999999, 0.690525079999996, 0.716604400000001 ] mass: 1.007940 reduced_to: 31 - symbol: Br # 49 coordinates: [ 0.243829870000004, 0.031720680000003, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.243829870000004, 0.031720680000003, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.243829870000004, 0.968279319999997, 0.375000000000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 52 coordinates: [ 0.243829870000004, 0.968279319999997, 0.875000000000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 53 coordinates: [ 0.756170129999996, 0.031720680000003, 0.125000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.756170129999996, 0.031720680000003, 0.625000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.756170129999996, 0.968279319999997, 0.375000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 56 coordinates: [ 0.756170129999996, 0.968279319999997, 0.875000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 57 coordinates: [ 0.743829870000004, 0.531720680000003, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.743829870000004, 0.531720680000003, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.743829870000004, 0.468279319999997, 0.375000000000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 60 coordinates: [ 0.743829870000004, 0.468279319999997, 0.875000000000000 ] mass: 79.904000 reduced_to: 51 - symbol: Br # 61 coordinates: [ 0.256170129999996, 0.531720680000003, 0.125000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 62 coordinates: [ 0.256170129999996, 0.531720680000003, 0.625000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 63 coordinates: [ 0.256170129999996, 0.468279319999997, 0.375000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.256170129999996, 0.468279319999997, 0.875000000000000 ] mass: 79.904000 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.500000000000000, 0.759002260000003, 0.497743790000001 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.759002260000003, 0.997743790000001 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.500000000000000, 0.759002260000003, 0.252256209999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.759002260000003, 0.752256209999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.500000000000000, 0.240997739999997, 0.247743790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.240997739999997, 0.747743790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.240997739999997, 0.002256210000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.240997739999997, 0.502256210000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.259002260000003, 0.497743790000001 ] mass: 15.999400 reduced_to: 65 - symbol: O # 74 coordinates: [ 0.000000000000000, 0.259002260000003, 0.997743790000001 ] mass: 15.999400 reduced_to: 65 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.259002260000003, 0.252256209999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.259002260000003, 0.752256209999999 ] mass: 15.999400 reduced_to: 67 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.740997739999997, 0.247743790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 78 coordinates: [ 0.000000000000000, 0.740997739999997, 0.747743790000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.740997739999997, 0.002256210000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 80 coordinates: [ 0.000000000000000, 0.740997739999997, 0.502256210000000 ] mass: 15.999400 reduced_to: 71nac: born_effective_charge: - # 1 (Li) - [ 1.336749379000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.005160479000000, 0.145004520000000 ] - [ 0.000000000000000, -0.024973000000000, 1.280036061000001 ] - # 2 (Li) - [ 1.336749379000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.005160479000000, -0.145004520000000 ] - [ 0.000000000000000, 0.024973000000000, 1.280036061000001 ] - # 3 (Li) - [ 1.277642789000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.247085229000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.009970851000000 ] - # 4 (Li) - [ 1.277642789000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.247085229000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.009970851000000 ] - # 5 (H) - [ 0.709995959000000, -0.235206590000000, 0.294565140000000 ] - [ -0.272265740000000, 0.550640099000000, -0.157944230000000 ] - [ 0.340113220000000, -0.183422350000000, 0.620643541000000 ] - # 6 (H) - [ 0.709995959000000, 0.235206590000000, -0.294565140000000 ] - [ 0.272265740000000, 0.550640099000000, -0.157944230000000 ] - [ -0.340113220000000, -0.183422350000000, 0.620643541000000 ] - # 7 (H) - [ 0.709995959000000, 0.235206590000000, 0.294565140000000 ] - [ 0.272265740000000, 0.550640099000000, 0.157944230000000 ] - [ 0.340113220000000, 0.183422350000000, 0.620643541000000 ] - # 8 (H) - [ 0.709995959000000, -0.235206590000000, -0.294565140000000 ] - [ -0.272265740000000, 0.550640099000000, 0.157944230000000 ] - [ -0.340113220000000, 0.183422350000000, 0.620643541000000 ] - # 9 (H) - [ 0.709995959000000, 0.235206590000000, 0.294565140000000 ] - [ 0.272265740000000, 0.550640099000000, 0.157944230000000 ] - [ 0.340113220000000, 0.183422350000000, 0.620643541000000 ] - # 10 (H) - [ 0.709995959000000, -0.235206590000000, 0.294565140000000 ] - [ -0.272265740000000, 0.550640099000000, -0.157944230000000 ] - [ 0.340113220000000, -0.183422350000000, 0.620643541000000 ] - # 11 (H) - [ 0.709995959000000, 0.235206590000000, -0.294565140000000 ] - [ 0.272265740000000, 0.550640099000000, -0.157944230000000 ] - [ -0.340113220000000, -0.183422350000000, 0.620643541000000 ] - # 12 (H) - [ 0.709995959000000, -0.235206590000000, -0.294565140000000 ] - [ -0.272265740000000, 0.550640099000000, 0.157944230000000 ] - [ -0.340113220000000, 0.183422350000000, 0.620643541000000 ] - # 13 (Br) - [ -1.248644451000000, -0.085732470000000, 0.000000000000000 ] - [ -0.031677040000000, -1.029781601000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.116031529000000 ] - # 14 (Br) - [ -1.248644451000000, 0.085732470000000, 0.000000000000000 ] - [ 0.031677040000000, -1.029781601000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.116031529000000 ] - # 15 (Br) - [ -1.248644451000000, 0.085732470000000, 0.000000000000000 ] - [ 0.031677040000000, -1.029781601000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.116031529000000 ] - # 16 (Br) - [ -1.248644451000000, -0.085732470000000, 0.000000000000000 ] - [ -0.031677040000000, -1.029781601000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.116031529000000 ] - # 17 (O) - [ -1.478543551000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.197621451000000, 0.128320880000000 ] - [ 0.000000000000000, 0.170958620000000, -1.270259009000000 ] - # 18 (O) - [ -1.478543551000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.197621451000000, -0.128320880000000 ] - [ 0.000000000000000, -0.170958620000000, -1.270259009000000 ] - # 19 (O) - [ -1.478543551000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.197621451000000, -0.128320880000000 ] - [ 0.000000000000000, -0.170958620000000, -1.270259009000000 ] - # 20 (O) - [ -1.478543551000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.197621451000000, 0.128320880000000 ] - [ 0.000000000000000, 0.170958620000000, -1.270259009000000 ] dielectric_constant: - [ 3.121486860000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.999703430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.066835950000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0048644721795867, -0.0244727052921217, -0.0166560381273274 ] - [ 0.0173849774720057, -0.0174975412007954, -0.0170762586717442 ] - [ -0.0126293401768275, -0.0146493474176667, -0.0229324308989360 ] - [ -0.0005533571884913, 0.0063071566553139, 0.0293242829536764 ] - [ 0.0214999099680304, -0.0127839382985964, 0.0165627531812881 ] - [ -0.0184814980121967, -0.0123937104652352, 0.0201203919477005 ] - [ -0.0021033609318897, 0.0296466214815158, -0.0040808954313885 ] - [ 0.0241115693465522, -0.0105283352223881, 0.0144147972962308 ] - [ -0.0100014760164484, -0.0276094480286878, -0.0061391251040840 ] - [ 0.0010635852410561, -0.0070171371408449, -0.0291483888539587 ] - [ -0.0072310469171252, -0.0188692042403069, 0.0221735223142359 ] - [ 0.0035157254307551, 0.0254772191560399, -0.0154450956219330 ] - [ 0.0091388175618615, -0.0216396619376460, 0.0186603066640237 ] - [ -0.0271033043813034, 0.0031127731168238, -0.0124788435016069 ] - [ -0.0115965774897863, -0.0234955150337158, 0.0146109604004601 ] - [ -0.0182521649943400, -0.0101263461900595, 0.0215479833362303 ] - [ 0.0077061262142275, -0.0145810856330211, 0.0250600790208830 ] - [ -0.0203567174403827, -0.0086070153281961, -0.0202860381098088 ] - [ 0.0069944601168187, 0.0168869470779573, 0.0237888323811931 ] - [ 0.0090856032326115, 0.0180990777512234, -0.0221331244620982 ] - [ 0.0044504163330867, -0.0296454533730448, 0.0011579675163060 ] - [ -0.0238906366050306, -0.0068391832446307, -0.0168066372351144 ] - [ -0.0029758777264712, 0.0065979869263318, 0.0291137548295826 ] - [ 0.0247271636228467, 0.0030882816359836, -0.0167041879690637 ] - [ -0.0126340913482353, -0.0210235526846711, 0.0172739679378915 ] - [ 0.0184548731274648, -0.0171249429578132, 0.0163142265075861 ] - [ 0.0129849050482558, 0.0243270466309232, 0.0118146960648452 ] - [ -0.0193426839045010, -0.0133199230458968, -0.0186665537639369 ] - [ -0.0061185803723997, 0.0060709814495114, -0.0287351032443973 ] - [ 0.0118793423942022, -0.0262455328225740, 0.0083697808298963 ] - [ 0.0041082926044151, 0.0234590319051970, -0.0182426904251390 ] - [ 0.0034931719011175, -0.0297959279257892, 0.0000207149804908 ] - [ 0.0034974453419405, -0.0287092983410990, -0.0079714531198463 ] - [ -0.0075570992516291, -0.0281056558578321, -0.0072775242838576 ] - [ -0.0238059455419841, -0.0174001833080414, -0.0055236380854148 ] - [ -0.0107671055218469, -0.0269102003345014, 0.0077401909949569 ] - [ -0.0162802215462393, 0.0119763481430692, -0.0221702835246049 ] - [ 0.0174316966728255, 0.0156113183474660, 0.0187729244008672 ] - [ -0.0141054642951859, -0.0261835797063868, 0.0039314158742781 ] - [ -0.0061357773650768, 0.0291442189589626, -0.0036009356281744 ] - [ -0.0128030061336638, 0.0128305650032684, 0.0239052219324203 ] - [ -0.0157636963350253, -0.0192492052459855, -0.0167622783432036 ] - [ -0.0251650307681408, -0.0079344549393865, -0.0142746506525860 ] - [ -0.0088737994603623, 0.0286062893351289, -0.0017134449545175 ] - [ 0.0054633723965345, 0.0086927811612375, 0.0281884216964984 ] - [ -0.0218310197776655, -0.0205131936330411, 0.0016172391414195 ] - [ 0.0147013410964026, -0.0060113305437352, 0.0254506281859835 ] - [ 0.0070864630992725, 0.0217091347990889, -0.0194549609873070 ] - [ 0.0019057734575480, -0.0287270161714377, -0.0084336569419478 ] - [ 0.0230560273114025, -0.0132458808030072, -0.0138912291165465 ] - [ -0.0037775814960190, 0.0293789759557833, -0.0047545399178513 ] - [ -0.0039478831828323, -0.0039430688091350, 0.0294765402776706 ] - [ 0.0160478849533600, 0.0091259169493243, 0.0236470511556464 ] - [ 0.0124113477839371, -0.0019475375021708, -0.0272427154275009 ] - [ 0.0014675859460901, 0.0263753913029117, 0.0142191745579386 ] - [ -0.0155230273123788, -0.0067409091084243, 0.0247708652947591 ] - [ -0.0272835775161760, 0.0023666116305368, -0.0122476751797647 ] - [ 0.0172218141773905, -0.0244700589696695, 0.0021506581458545 ] - [ 0.0297816072876684, -0.0016311903257583, -0.0032241410459612 ] - [ -0.0191233510665860, -0.0173042025082693, 0.0153252086294741 ] - [ 0.0028102926807954, -0.0296837654752757, -0.0033130533133499 ] - [ -0.0149818564082331, -0.0110026450391014, -0.0235475217529706 ] - [ 0.0284211325656507, -0.0042658233692433, 0.0086047646492003 ] - [ 0.0170620159830972, -0.0245955484708161, -0.0019866066576625 ] - [ -0.0226077521876672, 0.0164370181606186, -0.0108955942934988 ] - [ 0.0061075776118966, 0.0086904395110290, 0.0280566169881511 ] - [ 0.0269739046539897, 0.0129416222456975, -0.0022187567165287 ] - [ -0.0031913848359644, 0.0288862214089121, -0.0074432033120214 ] - [ -0.0075432530834632, 0.0212261836709649, 0.0198128357305381 ] - [ -0.0070175573404577, -0.0017139696569668, -0.0291172834754272 ] - [ 0.0269145268687665, 0.0044374055675811, 0.0124866999347004 ] - [ 0.0072950755769255, 0.0290671409816239, -0.0013722927826626 ] - [ -0.0168288286422153, -0.0012171669084791, 0.0248054234240792 ] - [ 0.0239180065803131, 0.0172803629300090, 0.0054146115494347 ] - [ -0.0041814789423207, -0.0295973255289818, -0.0025521668022310 ] - [ 0.0169093115486023, -0.0011654155500134, 0.0247531208042156 ] - [ -0.0210938805643566, 0.0198722182954196, -0.0077552010132459 ] - [ -0.0167359862344299, -0.0188320123891183, -0.0162868681500486 ] - [ -0.0274220421570547, 0.0121591555076129, 0.0004319042467978 ] - [ 0.0081234720427675, 0.0221695641971621, -0.0185072857350365 ] - # 2 - [ -0.0246999505187180, -0.0097671900094544, -0.0139468435028180 ] - [ 0.0136012120534474, 0.0180620251557414, -0.0197172583781448 ] - [ 0.0057436062911748, -0.0281400653557583, 0.0086687777999917 ] - [ 0.0086782597468421, 0.0213904496709428, 0.0191608055843485 ] - [ 0.0076584230290628, 0.0268789950792515, 0.0109026684915893 ] - [ 0.0251816069491111, -0.0162482915498161, -0.0013710190270940 ] - [ 0.0275959297397579, 0.0067270983593283, 0.0096545745355384 ] - [ 0.0126605489100710, -0.0141282302252853, -0.0232401293455315 ] - [ 0.0246008596393092, -0.0165740764606774, -0.0044830452242453 ] - [ 0.0030314594530972, 0.0273007006891455, -0.0120615917467769 ] - [ 0.0028561077323073, 0.0200957536868788, 0.0220907974590722 ] - [ -0.0289209906778207, 0.0048132283769008, 0.0063568176633599 ] - [ -0.0245233642044574, 0.0165034115898945, 0.0051226959689280 ] - [ -0.0228067064733049, 0.0143534072354100, -0.0131846061971905 ] - [ 0.0293361124897266, 0.0039978305129146, -0.0048383731956225 ] - [ -0.0035825877932943, 0.0274829659434286, -0.0114826672709647 ] - [ -0.0217168782311991, 0.0180709737169756, 0.0100904464129020 ] - [ 0.0142899108470145, -0.0191021776616169, -0.0181908014273259 ] - [ -0.0127077639100687, -0.0093178948674949, -0.0255282112895571 ] - [ -0.0172182849169778, 0.0063996461489959, -0.0237186676203664 ] - [ -0.0117625537147082, -0.0085478336133995, -0.0262407482863245 ] - [ 0.0028152997162517, 0.0057848404276509, 0.0293020427399574 ] - [ -0.0179374639424209, -0.0183576242073328, -0.0155320642793126 ] - [ -0.0201790269807814, 0.0092063645858177, 0.0202002406228712 ] - 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[ 0.0110368149649120, 0.0163105075158645, -0.0226308652067309 ] - [ -0.0047308903967360, 0.0276566138501732, 0.0106174566821098 ] - [ -0.0287140154575394, -0.0046750171044254, 0.0073245840412626 ] - [ -0.0060155345294313, -0.0293561971729346, 0.0014237386940757 ] - [ -0.0025624709928428, 0.0250398779403769, -0.0163229364742336 ] - [ -0.0002577488585594, -0.0238242533886195, 0.0182301540311859 ] - [ -0.0216051199522512, -0.0104544717375488, -0.0179978557761093 ] - [ -0.0175407343973475, -0.0215171628898849, 0.0113725255757843 ] - [ -0.0223051752378715, 0.0191452624642069, -0.0059948380115292 ] - [ 0.0059098801790083, 0.0292987662360947, -0.0025798475366656 ] - [ -0.0027857733484445, 0.0206980435377414, -0.0215367235335568 ] - [ -0.0043756241672620, 0.0292498010808092, -0.0050302137012225 ] - [ -0.0286854681198956, 0.0036874723757221, 0.0079716037420798 ] - [ 0.0035623540193469, -0.0189527501960780, -0.0229804894170230 ] - [ 0.0013465500821176, -0.0158606997964177, 0.0254288223251543 ] - [ 0.0067004089745874, 0.0290365121969135, 0.0034620050565764 ] - [ -0.0294016483387279, 0.0059116870313258, -0.0007713827904716 ] - [ -0.0032471382358443, 0.0243796969856776, 0.0171780810384589 ] - [ -0.0282759729213978, -0.0000080266154001, -0.0100234370812522 ] - [ 0.0185643380959491, -0.0055248652075121, 0.0229094132508477 ] - [ 0.0108756563973535, 0.0161541665462925, 0.0228202322757975 ] - [ 0.0140940151736662, -0.0257213990494079, -0.0063062165539715 ] - [ -0.0296337302411530, 0.0046374734807772, 0.0005795443983516 ] - [ 0.0044463855177469, 0.0024067729258884, -0.0295708826366543 ] - [ 0.0095079992442954, 0.0165828647442625, -0.0231215602251227 ] - [ 0.0176006574390125, -0.0122196321115133, -0.0209975581621722 ] - [ -0.0242220290158317, -0.0175940595439762, 0.0019345229694226 ] - [ -0.0118356096042891, -0.0131156063864073, -0.0242466330531002 ] - [ -0.0086298336825830, -0.0046295435983437, -0.0283565388699325 ] - [ 0.0125145317478734, 0.0044615434374646, 0.0268976044525732 ] - [ 0.0078700579720630, 0.0255874709823678, -0.0135404400313598 ] - [ -0.0138331673040200, -0.0264368441336400, 0.0031203773157454 ] - [ -0.0208804751009951, -0.0154117558310419, -0.0150493701449951 ] - [ 0.0122679324972767, 0.0263461513332168, -0.0074416491565716 ] - [ 0.0131407278809835, -0.0058938532209048, 0.0263169862440283 ] - [ -0.0293926660084802, 0.0060027222386094, -0.0001962412801556 ] - [ -0.0100264676688166, -0.0253945067773972, 0.0124333813429374 ] - [ -0.0076965221752495, 0.0201148896155641, 0.0208843185706301 ] - [ 0.0230278309487125, 0.0108276022314589, 0.0158896831848475 ] - [ -0.0045674780525889, 0.0188480547346602, -0.0228886211240077 ] - # 3 - [ -0.0137149605559139, 0.0228099858850148, -0.0138421241460677 ] - [ 0.0121530625539258, 0.0273972718151268, 0.0013009871822672 ] - [ -0.0160099127408327, 0.0214129729250542, 0.0136076186212657 ] - [ -0.0131951849817575, -0.0173959793017305, -0.0205734537069245 ] - [ 0.0230143390592341, 0.0095861928647248, 0.0166866744448050 ] - [ 0.0221749432770498, 0.0076541226053472, -0.0186999010104850 ] - 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