# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/b56707cb-1fc5-4821-9b10-1af8ee7aeea5/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 Rb3Tm2Cu4Br13 / Pn-3 (201) / materials id 623862](https://mdr.nims.go.jp/datasets/8c9baf96-016b-480c-b88f-ee1aac32345a) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pn-3" number: 201 Hall_symbol: "P 2 2 3 -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, 1 ]primitive_cell: lattice: - [ 10.863289199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.863289199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.863289199999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Tm # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 168.934210 - symbol: Tm # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 168.934210 - symbol: Tm # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 168.934210 - symbol: Tm # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 168.934210 - symbol: Cu # 11 coordinates: [ 0.127330430000004, 0.127330430000004, 0.127330430000004 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.372669569999996, 0.627330430000004, 0.627330430000004 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.872669569999996, 0.127330430000004, 0.872669569999996 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.627330430000004, 0.372669569999996, 0.627330430000004 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.127330430000004, 0.872669569999996, 0.872669569999996 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.372669569999996, 0.372669569999996, 0.372669569999996 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.627330430000004, 0.627330430000004, 0.372669569999996 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.872669569999996, 0.872669569999996, 0.127330430000004 ] mass: 63.546000 - symbol: Br # 19 coordinates: [ 0.225911880000000, 0.736206020000002, 0.500482089999998 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.000482089999998, 0.274088120000000, 0.236206020000002 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.499517910000002, 0.225911880000000, 0.263793979999998 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.236206020000002, 0.000482089999998, 0.274088120000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.236206020000002, 0.999517910000002, 0.725911880000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.763793979999998, 0.000482089999998, 0.725911880000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.999517910000002, 0.274088120000000, 0.763793979999998 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.500482089999998, 0.225911880000000, 0.736206020000002 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.000482089999998, 0.725911880000000, 0.763793979999998 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.263793979999998, 0.499517910000002, 0.225911880000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.499517910000002, 0.774088120000000, 0.736206020000002 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.500482089999998, 0.774088120000000, 0.263793979999998 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.763793979999998, 0.999517910000002, 0.274088120000000 ] mass: 79.904000 - symbol: Br # 33 coordinates: [ 0.774088120000000, 0.736206020000002, 0.499517910000002 ] mass: 79.904000 - symbol: Br # 34 coordinates: [ 0.999517910000002, 0.725911880000000, 0.236206020000002 ] mass: 79.904000 - symbol: Br # 35 coordinates: [ 0.725911880000000, 0.763793979999998, 0.000482089999998 ] mass: 79.904000 - symbol: Br # 36 coordinates: [ 0.263793979999998, 0.500482089999998, 0.774088120000000 ] mass: 79.904000 - symbol: Br # 37 coordinates: [ 0.274088120000000, 0.763793979999998, 0.999517910000002 ] mass: 79.904000 - symbol: Br # 38 coordinates: [ 0.225911880000000, 0.263793979999998, 0.499517910000002 ] mass: 79.904000 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 40 coordinates: [ 0.736206020000002, 0.499517910000002, 0.774088120000000 ] mass: 79.904000 - symbol: Br # 41 coordinates: [ 0.736206020000002, 0.500482089999998, 0.225911880000000 ] mass: 79.904000 - symbol: Br # 42 coordinates: [ 0.774088120000000, 0.263793979999998, 0.500482089999998 ] mass: 79.904000 - symbol: Br # 43 coordinates: [ 0.725911880000000, 0.236206020000002, 0.999517910000002 ] mass: 79.904000 - symbol: Br # 44 coordinates: [ 0.274088120000000, 0.236206020000002, 0.000482089999998 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.092053150900190, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.092053150900190, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.092053150900190 ] # c*unit_cell: lattice: - [ 10.863289199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.863289199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.863289199999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Tm # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 8 - symbol: Tm # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.127330430000004, 0.127330430000004, 0.127330430000004 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.372669569999996, 0.627330430000004, 0.627330430000004 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.872669569999996, 0.127330430000004, 0.872669569999996 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.627330430000004, 0.372669569999996, 0.627330430000004 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.127330430000004, 0.872669569999996, 0.872669569999996 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.372669569999996, 0.372669569999996, 0.372669569999996 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.627330430000004, 0.627330430000004, 0.372669569999996 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.872669569999996, 0.872669569999996, 0.127330430000004 ] mass: 63.546000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.225911880000000, 0.736206020000002, 0.500482089999998 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.000482089999998, 0.274088120000000, 0.236206020000002 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.499517910000002, 0.225911880000000, 0.263793979999998 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.236206020000002, 0.000482089999998, 0.274088120000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.236206020000002, 0.999517910000002, 0.725911880000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.763793979999998, 0.000482089999998, 0.725911880000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.999517910000002, 0.274088120000000, 0.763793979999998 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.500482089999998, 0.225911880000000, 0.736206020000002 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.000482089999998, 0.725911880000000, 0.763793979999998 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.263793979999998, 0.499517910000002, 0.225911880000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.499517910000002, 0.774088120000000, 0.736206020000002 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.500482089999998, 0.774088120000000, 0.263793979999998 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.763793979999998, 0.999517910000002, 0.274088120000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.774088120000000, 0.736206020000002, 0.499517910000002 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.999517910000002, 0.725911880000000, 0.236206020000002 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.725911880000000, 0.763793979999998, 0.000482089999998 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.263793979999998, 0.500482089999998, 0.774088120000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.274088120000000, 0.763793979999998, 0.999517910000002 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.225911880000000, 0.263793979999998, 0.499517910000002 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.736206020000002, 0.499517910000002, 0.774088120000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.736206020000002, 0.500482089999998, 0.225911880000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.774088120000000, 0.263793979999998, 0.500482089999998 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.725911880000000, 0.236206020000002, 0.999517910000002 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.274088120000000, 0.236206020000002, 0.000482089999998 ] mass: 79.904000 reduced_to: 44supercell: lattice: - [ 10.863289199999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.863289199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.863289199999999 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Tm # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 7 - symbol: Tm # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 8 - symbol: Tm # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 9 - symbol: Tm # 10 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.127330430000004, 0.127330430000004, 0.127330430000004 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.372669569999996, 0.627330430000004, 0.627330430000004 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.872669569999996, 0.127330430000004, 0.872669569999996 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.627330430000004, 0.372669569999996, 0.627330430000004 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.127330430000004, 0.872669569999996, 0.872669569999996 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.372669569999996, 0.372669569999996, 0.372669569999996 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.627330430000004, 0.627330430000004, 0.372669569999996 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.872669569999996, 0.872669569999996, 0.127330430000004 ] mass: 63.546000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.225911880000000, 0.736206020000002, 0.500482089999998 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.000482089999998, 0.274088120000000, 0.236206020000002 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.499517910000002, 0.225911880000000, 0.263793979999998 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.236206020000002, 0.000482089999998, 0.274088120000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.236206020000002, 0.999517910000002, 0.725911880000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.763793979999998, 0.000482089999998, 0.725911880000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.999517910000002, 0.274088120000000, 0.763793979999998 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.500482089999998, 0.225911880000000, 0.736206020000002 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.000482089999998, 0.725911880000000, 0.763793979999998 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.263793979999998, 0.499517910000002, 0.225911880000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.499517910000002, 0.774088120000000, 0.736206020000002 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.500482089999998, 0.774088120000000, 0.263793979999998 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.763793979999998, 0.999517910000002, 0.274088120000000 ] mass: 79.904000 reduced_to: 32 - symbol: Br # 33 coordinates: [ 0.774088120000000, 0.736206020000002, 0.499517910000002 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.999517910000002, 0.725911880000000, 0.236206020000002 ] mass: 79.904000 reduced_to: 34 - symbol: Br # 35 coordinates: [ 0.725911880000000, 0.763793979999998, 0.000482089999998 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.263793979999998, 0.500482089999998, 0.774088120000000 ] mass: 79.904000 reduced_to: 36 - symbol: Br # 37 coordinates: [ 0.274088120000000, 0.763793979999998, 0.999517910000002 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.225911880000000, 0.263793979999998, 0.499517910000002 ] mass: 79.904000 reduced_to: 38 - symbol: Br # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.736206020000002, 0.499517910000002, 0.774088120000000 ] mass: 79.904000 reduced_to: 40 - symbol: Br # 41 coordinates: [ 0.736206020000002, 0.500482089999998, 0.225911880000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.774088120000000, 0.263793979999998, 0.500482089999998 ] mass: 79.904000 reduced_to: 42 - symbol: Br # 43 coordinates: [ 0.725911880000000, 0.236206020000002, 0.999517910000002 ] mass: 79.904000 reduced_to: 43 - symbol: Br # 44 coordinates: [ 0.274088120000000, 0.236206020000002, 0.000482089999998 ] mass: 79.904000 reduced_to: 44nac: born_effective_charge: - # 1 (Rb) - [ 1.279967941363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.431696001363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.385269201363637 ] - # 2 (Rb) - [ 1.385269201363637, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.279967941363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.431696001363636 ] - # 3 (Rb) - [ 1.431696001363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.385269201363637, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.279967941363636 ] - # 4 (Rb) - [ 1.279967941363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.431696001363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.385269201363637 ] - # 5 (Rb) - [ 1.385269201363637, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.279967941363636, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.431696001363636 ] - # 6 (Rb) - [ 1.431696001363636, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.385269201363637, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.279967941363636 ] - # 7 (Tm) - [ 3.758237041363635, -0.281622120000000, 0.397940760000000 ] - [ -0.397940760000000, 3.758237041363635, -0.281622120000000 ] - [ 0.281622120000000, -0.397940760000000, 3.758237041363635 ] - # 8 (Tm) - [ 3.758237041363635, -0.281622120000000, -0.397940760000000 ] - [ -0.397940760000000, 3.758237041363635, 0.281622120000000 ] - [ -0.281622120000000, 0.397940760000000, 3.758237041363635 ] - # 9 (Tm) - [ 3.758237041363635, 0.281622120000000, -0.397940760000000 ] - [ 0.397940760000000, 3.758237041363635, -0.281622120000000 ] - [ -0.281622120000000, -0.397940760000000, 3.758237041363635 ] - # 10 (Tm) - [ 3.758237041363635, 0.281622120000000, 0.397940760000000 ] - [ 0.397940760000000, 3.758237041363635, 0.281622120000000 ] - [ 0.281622120000000, 0.397940760000000, 3.758237041363635 ] - # 11 (Cu) - [ 1.026776551363637, -0.072489730000000, -0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ -0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 12 (Cu) - [ 1.026776551363637, 0.072489730000000, 0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ 0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 13 (Cu) - [ 1.026776551363637, 0.072489730000000, -0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ -0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 14 (Cu) - [ 1.026776551363637, 0.072489730000000, -0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ -0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 15 (Cu) - [ 1.026776551363637, 0.072489730000000, 0.046170780000000 ] - [ 0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ 0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 16 (Cu) - [ 1.026776551363637, -0.072489730000000, -0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, -0.072489730000000 ] - [ -0.072489730000000, -0.046170780000000, 1.026776551363637 ] - # 17 (Cu) - [ 1.026776551363637, -0.072489730000000, 0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ 0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 18 (Cu) - [ 1.026776551363637, -0.072489730000000, 0.046170780000000 ] - [ -0.046170780000000, 1.026776551363637, 0.072489730000000 ] - [ 0.072489730000000, 0.046170780000000, 1.026776551363637 ] - # 19 (Br) - [ -0.909606618636364, 0.125146840000000, -0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ -0.052341990000000, 0.238464670000000, -1.920334818636364 ] - # 20 (Br) - [ -1.920334818636364, 0.052341990000000, 0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ 0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 21 (Br) - [ -1.920334818636364, 0.052341990000000, 0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ 0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 22 (Br) - [ -0.878306108636364, 0.395843010000000, -0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ -0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 23 (Br) - [ -0.878306108636364, -0.395843010000000, 0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ 0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 24 (Br) - [ -0.878306108636364, -0.395843010000000, -0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ -0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 25 (Br) - [ -0.887523248636363, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.887523248636363, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.887523248636363 ] - # 26 (Br) - [ -1.920334818636364, -0.052341990000000, 0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ 0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 27 (Br) - [ -1.920334818636364, -0.052341990000000, 0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ 0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 28 (Br) - [ -1.920334818636364, -0.052341990000000, -0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ -0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 29 (Br) - [ -0.878306108636364, 0.395843010000000, -0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ -0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 30 (Br) - [ -1.920334818636364, -0.052341990000000, -0.238464670000000 ] - [ -0.308174500000000, -0.909606618636364, -0.125146840000000 ] - [ -0.395843010000000, -0.115313200000000, -0.878306108636363 ] - # 31 (Br) - [ -1.920334818636364, 0.052341990000000, -0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ -0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 32 (Br) - [ -0.878306108636364, 0.395843010000000, 0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ 0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 33 (Br) - [ -0.909606618636364, -0.125146840000000, -0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ -0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 34 (Br) - [ -1.920334818636364, 0.052341990000000, -0.238464670000000 ] - [ 0.308174500000000, -0.909606618636364, 0.125146840000000 ] - [ -0.395843010000000, 0.115313200000000, -0.878306108636363 ] - # 35 (Br) - [ -0.909606618636364, -0.125146840000000, -0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ -0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 36 (Br) - [ -0.878306108636364, -0.395843010000000, 0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, 0.052341990000000 ] - [ 0.125146840000000, 0.308174500000000, -0.909606618636364 ] - # 37 (Br) - [ -0.909606618636364, 0.125146840000000, -0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ -0.052341990000000, 0.238464670000000, -1.920334818636364 ] - # 38 (Br) - [ -0.909606618636364, -0.125146840000000, 0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ 0.052341990000000, 0.238464670000000, -1.920334818636364 ] - # 39 (Br) - [ -0.887523248636363, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.887523248636363, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.887523248636363 ] - # 40 (Br) - [ -0.878306108636364, -0.395843010000000, -0.115313200000000 ] - [ -0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ -0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 41 (Br) - [ -0.878306108636364, 0.395843010000000, 0.115313200000000 ] - [ 0.238464670000000, -1.920334818636364, -0.052341990000000 ] - [ 0.125146840000000, -0.308174500000000, -0.909606618636364 ] - # 42 (Br) - [ -0.909606618636364, 0.125146840000000, 0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ 0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 43 (Br) - [ -0.909606618636364, 0.125146840000000, 0.308174500000000 ] - [ 0.115313200000000, -0.878306108636363, -0.395843010000000 ] - [ 0.052341990000000, -0.238464670000000, -1.920334818636364 ] - # 44 (Br) - [ -0.909606618636364, -0.125146840000000, 0.308174500000000 ] - [ -0.115313200000000, -0.878306108636363, 0.395843010000000 ] - [ 0.052341990000000, 0.238464670000000, -1.920334818636364 ] dielectric_constant: - [ 4.118665899999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.118665899999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.118665899999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0210054614935344, 0.0187080171924090, -0.0104297977052373 ] - [ 0.0227732310855072, -0.0163165526308129, 0.0107307994190556 ] - [ 0.0055622100470568, -0.0292738926252625, -0.0034786534689476 ] - [ -0.0192029136937268, -0.0095063347542393, -0.0209970880174280 ] - [ 0.0258029017946241, -0.0139553645193408, 0.0062815651002999 ] - [ 0.0027190102287125, -0.0027226932508404, -0.0297522087388144 ] - [ -0.0113725093618302, -0.0271045460336973, -0.0060008012066948 ] - [ -0.0141044863167232, -0.0093439851794905, -0.0247740470393279 ] - [ -0.0007800329942051, 0.0290663377637873, 0.0073850902180936 ] - [ 0.0022369103955729, -0.0272232698877846, -0.0124052331094186 ] - [ -0.0174897922844059, -0.0067888470883667, 0.0234097996800295 ] - [ 0.0141724479699798, -0.0234738768331848, 0.0121704077564677 ] - [ -0.0003327158366127, -0.0035531339746589, 0.0297869860699298 ] - [ 0.0063887240269463, 0.0293107152118598, 0.0002572529431641 ] - [ -0.0219911988253343, -0.0165447110208159, 0.0119440240899919 ] - [ -0.0026030388543796, 0.0244180869548173, 0.0172331430154099 ] - [ 0.0295364224815019, 0.0050481582422455, -0.0014545945673893 ] - [ -0.0095492439816136, -0.0205754109030650, -0.0196332474529725 ] - [ 0.0142354737707028, -0.0257411303353586, -0.0058945309891217 ] - [ -0.0143192893945675, -0.0102830615203735, -0.0242737841508662 ] - [ 0.0126868205188834, 0.0271705268533489, -0.0008983627513897 ] - [ -0.0186837484224199, 0.0028713204778287, 0.0232953442473238 ] - [ 0.0126290925451665, 0.0168165178911334, 0.0213941755509019 ] - [ -0.0095837567258807, -0.0257232111431075, -0.0121023970975276 ] - [ 0.0008404492639227, 0.0202005003003101, -0.0221637865143108 ] - [ 0.0129392269416235, 0.0108811408610450, -0.0247825983245353 ] - [ 0.0139144737223180, -0.0265764708205331, 0.0002803921473096 ] - [ 0.0231336032236559, -0.0007083825424826, 0.0190875508136577 ] - [ 0.0294244849988338, 0.0058068497226659, -0.0006929493861587 ] - [ 0.0001004990570071, 0.0288965293073463, 0.0080610479423717 ] - [ 0.0270562119957664, -0.0097704655406145, 0.0085146576889392 ] - [ 0.0093193425906266, -0.0125316407122860, -0.0256146019827893 ] - [ 0.0156634877495946, 0.0097151543272802, -0.0236700428372115 ] - [ 0.0083153026453669, 0.0035841628153407, 0.0286008657006931 ] - [ 0.0024098484329516, 0.0085726976482618, -0.0286478879773307 ] - [ -0.0216724687750107, -0.0083209722729576, -0.0190017240699063 ] - [ -0.0177649169878941, 0.0158317956176165, 0.0182691535637328 ] - [ -0.0018619660684181, -0.0248394201967135, 0.0167193387025671 ] - [ 0.0239571391818838, -0.0175423019153420, -0.0042805520357586 ] - [ 0.0138096961580208, -0.0012322004566294, 0.0266040217647225 ] - [ 0.0191073702479604, -0.0200661302072782, 0.0115003835028191 ] - [ -0.0246866465495970, 0.0151782853274207, -0.0077581658047943 ] - [ -0.0201896019908595, -0.0113383031320229, 0.0190741409645898 ] - [ -0.0220931365602481, -0.0138531948169848, -0.0148318006422987 ] - # 2 - [ 0.0230822509214189, -0.0093280322527780, -0.0167391011315359 ] - [ -0.0205162384650946, 0.0047434965274666, 0.0213678075603766 ] - [ -0.0096052073933853, -0.0136631728625093, 0.0249210292375585 ] - [ -0.0154866911318178, -0.0244524017815978, -0.0078893881194289 ] - [ -0.0195074324220426, -0.0211558164761766, 0.0084788861017103 ] - [ -0.0221732730272931, -0.0179195332907011, 0.0093400369325058 ] - [ 0.0104185166056888, -0.0233655580017965, 0.0156686059048554 ] - [ 0.0008197224908915, -0.0006323904567536, -0.0299821303003661 ] - [ 0.0208839640918172, -0.0004374083918520, -0.0215329681583944 ] - [ 0.0070114410573652, -0.0237746240044887, -0.0168999096963352 ] - [ -0.0172661468816862, 0.0227568343827576, 0.0091655147556358 ] - [ -0.0140793662756782, 0.0264076675450626, 0.0020991760537748 ] - [ -0.0276783685405137, -0.0102196551910186, -0.0054283112210139 ] - [ 0.0285515861370793, -0.0049522635596078, -0.0077641493219232 ] - [ 0.0210216494267088, 0.0089142091386339, 0.0194583434755698 ] - [ 0.0168301919853307, 0.0198622275870038, -0.0149076005117850 ] - [ -0.0131803905345126, 0.0190359157514180, 0.0190764571360262 ] - [ 0.0199413011672945, 0.0048795481640436, -0.0218754318236243 ] - [ -0.0251076229730158, -0.0090664391920167, -0.0136896657746766 ] - [ -0.0129822890869483, -0.0024248273190095, 0.0269365993127546 ] - [ -0.0107463768213012, -0.0076635862133165, 0.0269403940499330 ] - [ 0.0289807613579699, -0.0022524675307516, 0.0074190202274497 ] - [ 0.0168799013865190, -0.0016031175058756, -0.0247487159958603 ] - [ -0.0232613339594422, 0.0128226319662549, -0.0139459833602827 ] - [ -0.0044248790436677, 0.0112370423569935, 0.0274617793399489 ] - [ -0.0029619055774716, 0.0296348368393993, 0.0036060450430248 ] - [ -0.0163744766053726, -0.0228065478705346, -0.0105706144631767 ] - [ 0.0026608448298852, 0.0289315190699894, 0.0074757681273642 ] - [ 0.0026997906121026, 0.0298338254635376, 0.0016291067681331 ] - [ 0.0141101166846095, 0.0250219637558541, -0.0086490425451277 ] - [ -0.0099494623841206, 0.0191743795742960, 0.0208170931257895 ] - [ 0.0247281401178689, 0.0140467944234969, 0.0095502174182088 ] - [ -0.0076683603334274, 0.0287008759549470, -0.0041780341328743 ] - [ -0.0232168318215793, 0.0106950039899316, -0.0157033630100005 ] - [ 0.0000182324322931, 0.0007293663681502, -0.0299911268924564 ] - [ -0.0276179994482707, 0.0080168373328499, -0.0085426240496669 ] - [ 0.0265602398023601, -0.0086000324718270, -0.0109814891123493 ] - [ -0.0253833749877884, -0.0159652546471869, -0.0008915818974128 ] - [ -0.0261902680721421, -0.0090093459056799, 0.0115282932241135 ] - [ -0.0204164911848786, -0.0211059745763434, -0.0061404173213652 ] - [ -0.0270132754622473, -0.0040504312956651, 0.0124047150358177 ] - [ -0.0256797251533391, -0.0056186246225746, -0.0144562364880893 ] - [ -0.0275557310166187, -0.0099770190519007, 0.0064141078083994 ] - [ 0.0112525523795151, 0.0273596640360503, 0.0049828554846316 ] - # 3 - [ -0.0017728158184711, 0.0291273745865219, 0.0069608313993528 ] - [ 0.0261119309291508, 0.0044327806836264, -0.0140896245003949 ] - [ -0.0071494788091735, 0.0219266207493838, -0.0191861474837934 ] - [ 0.0182173989702648, -0.0138121122883928, -0.0194255483549635 ] - [ 0.0172364067257064, 0.0088527828189733, 0.0229027186060108 ] - [ 0.0030951500611590, -0.0088162731701434, -0.0285077774210533 ] - [ 0.0070963787791057, -0.0263356860972616, 0.0124929198352491 ] - [ -0.0144668353967721, -0.0075326582104682, 0.0251787556064029 ] - [ -0.0283303873766406, 0.0098558301773322, -0.0005017595092002 ] - [ -0.0202428405489553, 0.0137045363789568, -0.0173900284400981 ] - [ -0.0221438393897541, 0.0129249359908635, -0.0155755066278069 ] - [ -0.0037392097656108, 0.0290441888441404, 0.0065156277299024 ] - [ -0.0066229198712086, -0.0283799283882716, 0.0071215586114367 ] - [ -0.0151283520299207, -0.0189823568807107, -0.0176296083936124 ] - [ -0.0031841770722511, 0.0218003126061999, -0.0203619101914460 ] - [ 0.0240150913046329, -0.0012441849902489, 0.0179367609489613 ] - [ -0.0188894567564954, 0.0126381611563838, 0.0195822701960156 ] - [ 0.0249110474672850, 0.0084632927541850, 0.0144156994224920 ] - [ 0.0182228359179405, -0.0193519528460046, -0.0139079176066668 ] - [ -0.0251356730707566, -0.0154337781005298, 0.0054768999282119 ] - [ 0.0224475136979717, -0.0193065085602580, 0.0048340310292819 ] - [ 0.0293802651089965, -0.0047123699387951, -0.0038201559765307 ] - [ -0.0018164160933841, 0.0297864761292823, 0.0030767632953141 ] - [ -0.0178496459826671, -0.0122672516602790, 0.0207582435431527 ] - [ 0.0276344454689421, -0.0115018800344924, -0.0020110144942814 ] - [ 0.0182104112510366, 0.0095927470484442, 0.0218256758459546 ] - [ -0.0140719841852947, 0.0261411812395662, 0.0043148469832622 ] - [ 0.0219210122086190, -0.0128144733349572, 0.0159768112243104 ] - [ 0.0107717357633892, -0.0114369512771133, 0.0255571096591273 ] - [ 0.0162015429139528, 0.0085927753086314, 0.0237418242707405 ] - [ 0.0045944626840998, 0.0245911052538731, 0.0165580329458951 ] - [ 0.0168430806830893, -0.0149466044069994, -0.0198219486883508 ] - [ -0.0004855360656676, 0.0298275655360096, -0.0031749943187336 ] - 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[ 0.0497466100000000, -0.0671654400000000, -0.1828768000000000 ] - [ 0.0103556800000000, -0.0254394500000000, 0.1068348100000000 ] - # 89 - [ 0.0023001600000000, 0.0101681400000000, 0.0380253600000000 ] - [ 0.0176748900000000, -0.0192089400000000, -0.0215314100000000 ] - [ -0.0001591200000000, 0.0390331300000000, 0.0023520500000000 ] - [ 0.0024445000000000, -0.0036433300000000, -0.0092679300000000 ] - [ -0.0193429700000000, 0.0064638400000000, 0.0074614500000000 ] - [ 0.0272240900000000, -0.0002765600000000, -0.0049986800000000 ] - [ -0.2275862400000000, 0.1228554900000000, -0.1363063000000000 ] - [ -0.0233860300000000, -0.4160261900000000, 0.0246091400000000 ] - [ 0.0013173600000000, -0.0501341800000000, 0.1730695200000000 ] - [ -0.1228070700000000, 0.2039117100000000, 0.2263624500000000 ] - [ -0.0391501300000000, 0.0319836900000000, 0.0653112300000000 ] - [ -0.1542226000000000, 0.0946478200000000, -0.0232991900000000 ] - [ 0.0869090400000000, -0.0479902000000000, 0.0334970900000000 ] - 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[ -0.0062028000000000, -0.0025629100000000, -0.0135879400000000 ] - [ -0.0061725100000000, -0.0123852400000000, -0.0047122400000000 ] - [ -0.0115259400000000, 0.0063689100000000, -0.0276484700000000 ] - [ 0.0327955400000000, 0.0018492600000000, -0.0144041900000000 ] - [ -0.0179905800000000, -0.0286420500000000, 0.0056486200000000 ] - [ 0.2903657000000000, 0.2009159600000000, -0.1094281800000000 ] - [ 0.2661192100000000, 0.2863522000000000, 0.1755399200000000 ] - [ 0.2477983600000000, -0.1343722700000000, 0.1102331700000000 ] - [ 0.1230436300000000, -0.0616885200000000, -0.0180877100000000 ] - [ -0.0242950300000000, -0.0243737700000000, 0.0584929600000000 ] - [ 0.1615302200000000, -0.1300408100000000, 0.0375474300000000 ] - [ -0.1403659300000000, 0.0472181100000000, -0.1113191400000000 ] - [ 0.0865860400000000, 0.0207538900000000, -0.1057344100000000 ] - [ -0.0806630500000000, -0.0314815700000000, -0.1516393200000000 ] - [ -0.0560148500000000, 0.0229587900000000, -0.0516128000000000 ] - 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[ 0.0894330300000000, 0.0732292600000000, 0.0400518200000000 ] - [ -0.1168026100000000, -0.0277261800000000, -0.0059119200000000 ] - [ -0.0087621900000000, -0.0003543600000000, -0.0218005800000000 ] - [ 0.0520878500000000, -0.0354230000000000, -0.0756882900000000 ] - [ 0.0589838500000000, -0.0702529000000000, 0.2322403600000000 ] - [ -0.0462115000000000, 0.0174911500000000, 0.0596757300000000 ] - [ -0.0612163400000000, 0.1834073100000000, 0.1607968600000000 ] - [ -0.0106492700000000, -0.0864180700000000, 0.0408453200000000 ] - [ 0.1046673500000000, -0.1666462300000000, -0.0761712700000000 ] - [ -0.0580163800000000, 0.0250361300000000, -0.1494849000000000 ] - [ 0.0939683000000000, -0.0446358500000000, -0.0978043900000000 ] - [ 0.0833629100000000, 0.0761469400000000, -0.2564095800000000 ] - # 98 - [ 0.0098922900000000, 0.0136307200000000, 0.0047505300000000 ] - [ -0.0091403000000000, -0.0083894800000000, -0.0317712800000000 ] - [ 0.0079951100000000, 0.0044583000000000, -0.0073761100000000 ] - 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