# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/de9b9e6c-ecb4-4827-a03b-d72073c8005d/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 Ca4Al6O13 / I-43m (217) / materials id 7531](https://mdr.nims.go.jp/datasets/6d4173ad-494e-4d44-84af-40e0b81a2e2a) ## Fulltext phonopy: version: "2.24.2" 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: - [ -4.392546255000000, 4.392546255000000, 4.392546255000000 ] # a - [ 4.392546255000000, -4.392546255000000, 4.392546255000000 ] # b - [ 4.392546255000000, 4.392546255000000, -4.392546255000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.722198819999996, 0.268464850000003, 0.268464850000003 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.731535149999997, 0.453733969999993, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.731535149999997, 0.000000000000000, 0.453733969999993 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.546266030000007, 0.277801180000004, 0.546266030000007 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.546266030000007, 0.546266030000007, 0.277801180000004 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.268464850000003, 0.268464850000003, 0.722198819999996 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.453733969999993, 0.731535149999997, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.453733969999993, 0.000000000000000, 0.731535149999997 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.268464850000003, 0.722198819999996, 0.268464850000003 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.277801180000004, 0.546266030000007, 0.546266030000007 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.000000000000000, 0.453733969999993, 0.731535149999997 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.731535149999997, 0.453733969999993 ] mass: 15.999400 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 26.981539 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 - symbol: Ca # 20 coordinates: [ 0.305899920000000, 0.305899920000000, 0.305899920000000 ] mass: 40.078000 - symbol: Ca # 21 coordinates: [ 0.000000000000000, 0.694100080000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694100080000000 ] mass: 40.078000 - symbol: Ca # 23 coordinates: [ 0.694100080000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.113829194042261, 0.113829194042261 ] # a* - [ 0.113829194042261, 0.000000000000000, 0.113829194042261 ] # b* - [ 0.113829194042261, 0.113829194042261, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.785092510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.785092510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.785092510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.407365440000005, 0.861099409999998, 0.861099409999998 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.861099409999998, 0.138900590000002, 0.592634559999995 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.361099409999998, 0.092634559999995, 0.638900590000002 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.138900590000002, 0.407365440000005, 0.138900590000002 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.138900590000002, 0.138900590000002, 0.407365440000005 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.361099409999998, 0.361099409999998, 0.907365440000005 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.138900590000002, 0.861099409999998, 0.592634559999995 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.138900590000002, 0.592634559999995, 0.861099409999998 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.861099409999998, 0.407365440000005, 0.861099409999998 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.407365440000005, 0.138900590000002, 0.138900590000002 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.592634559999995, 0.138900590000002, 0.861099409999998 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.092634559999995, 0.361099409999998, 0.638900590000002 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.907365440000005, 0.361099409999998, 0.361099409999998 ] mass: 15.999400 reduced_to: 2 - symbol: O # 16 coordinates: [ 0.361099409999998, 0.638900590000002, 0.092634559999995 ] mass: 15.999400 reduced_to: 3 - symbol: O # 17 coordinates: [ 0.861099409999998, 0.592634559999995, 0.138900590000002 ] mass: 15.999400 reduced_to: 4 - symbol: O # 18 coordinates: [ 0.638900590000002, 0.907365440000005, 0.638900590000002 ] mass: 15.999400 reduced_to: 5 - symbol: O # 19 coordinates: [ 0.638900590000002, 0.638900590000002, 0.907365440000005 ] mass: 15.999400 reduced_to: 6 - symbol: O # 20 coordinates: [ 0.861099409999998, 0.861099409999998, 0.407365440000005 ] mass: 15.999400 reduced_to: 7 - symbol: O # 21 coordinates: [ 0.638900590000002, 0.361099409999998, 0.092634559999995 ] mass: 15.999400 reduced_to: 8 - symbol: O # 22 coordinates: [ 0.638900590000002, 0.092634559999995, 0.361099409999998 ] mass: 15.999400 reduced_to: 9 - symbol: O # 23 coordinates: [ 0.361099409999998, 0.907365440000005, 0.361099409999998 ] mass: 15.999400 reduced_to: 10 - symbol: O # 24 coordinates: [ 0.907365440000005, 0.638900590000002, 0.638900590000002 ] mass: 15.999400 reduced_to: 11 - symbol: O # 25 coordinates: [ 0.092634559999995, 0.638900590000002, 0.361099409999998 ] mass: 15.999400 reduced_to: 12 - symbol: O # 26 coordinates: [ 0.592634559999995, 0.861099409999998, 0.138900590000002 ] mass: 15.999400 reduced_to: 13 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Al # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 38 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Ca # 39 coordinates: [ 0.152949960000000, 0.152949960000000, 0.152949960000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.847050040000000, 0.152949960000000, 0.847050040000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.347050040000000, 0.347050040000000, 0.652949960000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.152949960000000, 0.847050040000000, 0.847050040000000 ] mass: 40.078000 reduced_to: 42 - symbol: Ca # 43 coordinates: [ 0.652949960000000, 0.652949960000000, 0.652949960000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 44 coordinates: [ 0.347050040000000, 0.652949960000000, 0.347050040000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 45 coordinates: [ 0.847050040000000, 0.847050040000000, 0.152949960000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.652949960000000, 0.347050040000000, 0.347050040000000 ] mass: 40.078000 reduced_to: 42supercell: lattice: - [ 8.785092510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.785092510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.785092510000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.407365440000005, 0.861099409999998, 0.861099409999998 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.861099409999998, 0.138900590000002, 0.592634559999995 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.361099409999998, 0.092634559999995, 0.638900590000002 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.138900590000002, 0.407365440000005, 0.138900590000002 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.138900590000002, 0.138900590000002, 0.407365440000005 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.361099409999998, 0.361099409999998, 0.907365440000005 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.138900590000002, 0.861099409999998, 0.592634559999995 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.138900590000002, 0.592634559999995, 0.861099409999998 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.861099409999998, 0.407365440000005, 0.861099409999998 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.407365440000005, 0.138900590000002, 0.138900590000002 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.592634559999995, 0.138900590000002, 0.861099409999998 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.092634559999995, 0.361099409999998, 0.638900590000002 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.907365440000005, 0.361099409999998, 0.361099409999998 ] mass: 15.999400 reduced_to: 2 - symbol: O # 16 coordinates: [ 0.361099409999998, 0.638900590000002, 0.092634559999995 ] mass: 15.999400 reduced_to: 3 - symbol: O # 17 coordinates: [ 0.861099409999998, 0.592634559999995, 0.138900590000002 ] mass: 15.999400 reduced_to: 4 - symbol: O # 18 coordinates: [ 0.638900590000002, 0.907365440000005, 0.638900590000002 ] mass: 15.999400 reduced_to: 5 - symbol: O # 19 coordinates: [ 0.638900590000002, 0.638900590000002, 0.907365440000005 ] mass: 15.999400 reduced_to: 6 - symbol: O # 20 coordinates: [ 0.861099409999998, 0.861099409999998, 0.407365440000005 ] mass: 15.999400 reduced_to: 7 - symbol: O # 21 coordinates: [ 0.638900590000002, 0.361099409999998, 0.092634559999995 ] mass: 15.999400 reduced_to: 8 - symbol: O # 22 coordinates: [ 0.638900590000002, 0.092634559999995, 0.361099409999998 ] mass: 15.999400 reduced_to: 9 - symbol: O # 23 coordinates: [ 0.361099409999998, 0.907365440000005, 0.361099409999998 ] mass: 15.999400 reduced_to: 10 - symbol: O # 24 coordinates: [ 0.907365440000005, 0.638900590000002, 0.638900590000002 ] mass: 15.999400 reduced_to: 11 - symbol: O # 25 coordinates: [ 0.092634559999995, 0.638900590000002, 0.361099409999998 ] mass: 15.999400 reduced_to: 12 - symbol: O # 26 coordinates: [ 0.592634559999995, 0.861099409999998, 0.138900590000002 ] mass: 15.999400 reduced_to: 13 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 28 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 30 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 31 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Al # 33 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 27 - symbol: Al # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 28 - symbol: Al # 35 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 29 - symbol: Al # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 30 - symbol: Al # 37 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 31 - symbol: Al # 38 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 32 - symbol: Ca # 39 coordinates: [ 0.152949960000000, 0.152949960000000, 0.152949960000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 40 coordinates: [ 0.847050040000000, 0.152949960000000, 0.847050040000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 41 coordinates: [ 0.347050040000000, 0.347050040000000, 0.652949960000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.152949960000000, 0.847050040000000, 0.847050040000000 ] mass: 40.078000 reduced_to: 42 - symbol: Ca # 43 coordinates: [ 0.652949960000000, 0.652949960000000, 0.652949960000000 ] mass: 40.078000 reduced_to: 39 - symbol: Ca # 44 coordinates: [ 0.347050040000000, 0.652949960000000, 0.347050040000000 ] mass: 40.078000 reduced_to: 40 - symbol: Ca # 45 coordinates: [ 0.847050040000000, 0.847050040000000, 0.152949960000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 46 coordinates: [ 0.652949960000000, 0.347050040000000, 0.347050040000000 ] mass: 40.078000 reduced_to: 42nac: born_effective_charge: - # 1 (O) - [ -2.049329150434783, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.049329150434783, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.049329150434783 ] - # 2 (O) - [ -1.912106780434783, -0.054299970000000, -0.054299970000000 ] - [ -0.060336700000000, -1.724711040434783, 0.477421600000000 ] - [ -0.060336700000000, 0.477421600000000, -1.724711040434783 ] - # 3 (O) - [ -1.724711040434783, -0.477421600000000, 0.060336700000000 ] - [ -0.477421600000000, -1.724711040434783, -0.060336700000000 ] - [ 0.054299970000000, -0.054299970000000, -1.912106780434782 ] - # 4 (O) - [ -1.724711040434783, 0.060336700000000, -0.477421600000000 ] - [ 0.054299970000000, -1.912106780434783, -0.054299970000000 ] - [ -0.477421600000000, -0.060336700000000, -1.724711040434783 ] - # 5 (O) - [ -1.724711040434783, 0.060336700000000, 0.477421600000000 ] - [ 0.054299970000000, -1.912106780434783, 0.054299970000000 ] - [ 0.477421600000000, 0.060336700000000, -1.724711040434783 ] - # 6 (O) - [ -1.724711040434783, 0.477421600000000, 0.060336700000000 ] - [ 0.477421600000000, -1.724711040434783, 0.060336700000000 ] - [ 0.054299970000000, 0.054299970000000, -1.912106780434782 ] - # 7 (O) - [ -1.724711040434783, 0.477421600000000, -0.060336700000000 ] - [ 0.477421600000000, -1.724711040434783, -0.060336700000000 ] - [ -0.054299970000000, -0.054299970000000, -1.912106780434782 ] - # 8 (O) - [ -1.724711040434783, -0.477421600000000, -0.060336700000000 ] - [ -0.477421600000000, -1.724711040434783, 0.060336700000000 ] - [ -0.054299970000000, 0.054299970000000, -1.912106780434782 ] - # 9 (O) - [ -1.724711040434783, -0.060336700000000, -0.477421600000000 ] - [ -0.054299970000000, -1.912106780434783, 0.054299970000000 ] - [ -0.477421600000000, 0.060336700000000, -1.724711040434783 ] - # 10 (O) - [ -1.724711040434783, -0.060336700000000, 0.477421600000000 ] - [ -0.054299970000000, -1.912106780434783, -0.054299970000000 ] - [ 0.477421600000000, -0.060336700000000, -1.724711040434783 ] - # 11 (O) - [ -1.912106780434783, 0.054299970000000, 0.054299970000000 ] - [ 0.060336700000000, -1.724711040434783, 0.477421600000000 ] - [ 0.060336700000000, 0.477421600000000, -1.724711040434783 ] - # 12 (O) - [ -1.912106780434783, -0.054299970000000, 0.054299970000000 ] - [ -0.060336700000000, -1.724711040434783, -0.477421600000000 ] - [ 0.060336700000000, -0.477421600000000, -1.724711040434783 ] - # 13 (O) - [ -1.912106780434783, 0.054299970000000, -0.054299970000000 ] - [ 0.060336700000000, -1.724711040434783, -0.477421600000000 ] - [ -0.060336700000000, -0.477421600000000, -1.724711040434783 ] - # 14 (Al) - [ 2.381181469565219, -0.000000000000000, -0.004565580000000 ] - [ -0.000000000000000, 2.535316439565220, 0.000000000000000 ] - [ 0.004565580000000, 0.000000000000000, 2.381181469565219 ] - # 15 (Al) - [ 2.535316439565220, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.381181469565219, 0.004565580000000 ] - [ 0.000000000000000, -0.004565580000000, 2.381181469565219 ] - # 16 (Al) - [ 2.535316439565220, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.381181469565219, -0.004565580000000 ] - [ 0.000000000000000, 0.004565580000000, 2.381181469565219 ] - # 17 (Al) - [ 2.381181469565219, 0.004565580000000, 0.000000000000000 ] - [ -0.004565580000000, 2.381181469565219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.535316439565220 ] - # 18 (Al) - [ 2.381181469565219, -0.004565580000000, 0.000000000000000 ] - [ 0.004565580000000, 2.381181469565219, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.535316439565220 ] - # 19 (Al) - [ 2.381181469565219, -0.000000000000000, 0.004565580000000 ] - [ -0.000000000000000, 2.535316439565220, 0.000000000000000 ] - [ -0.004565580000000, 0.000000000000000, 2.381181469565219 ] - # 20 (Ca) - [ 2.225021459565216, 0.030262180000000, 0.030262180000000 ] - [ 0.030262180000000, 2.225021459565216, 0.030262180000000 ] - [ 0.030262180000000, 0.030262180000000, 2.225021459565216 ] - # 21 (Ca) - [ 2.225021459565216, -0.030262180000000, 0.030262180000000 ] - [ -0.030262180000000, 2.225021459565216, -0.030262180000000 ] - [ 0.030262180000000, -0.030262180000000, 2.225021459565216 ] - # 22 (Ca) - [ 2.225021459565216, 0.030262180000000, -0.030262180000000 ] - [ 0.030262180000000, 2.225021459565216, -0.030262180000000 ] - [ -0.030262180000000, -0.030262180000000, 2.225021459565216 ] - # 23 (Ca) - [ 2.225021459565216, -0.030262180000000, -0.030262180000000 ] - [ -0.030262180000000, 2.225021459565216, 0.030262180000000 ] - [ -0.030262180000000, 0.030262180000000, 2.225021459565216 ] dielectric_constant: - [ 2.765066509999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.765066509999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.765066509999999 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0127626726070659, -0.0271370916577519, -0.0008321323714537 ] - [ -0.0284675569101921, 0.0000075071720055, 0.0094656297839787 ] - [ -0.0227064741631118, -0.0152957256268946, -0.0122660836711111 ] - [ -0.0047626594687571, 0.0170378996034621, 0.0242286411481742 ] - [ 0.0256381425738112, 0.0133370128084986, -0.0080504493483828 ] - [ 0.0275589150959931, 0.0045790043770179, 0.0109333854613790 ] - [ -0.0091383518316816, -0.0022700457391159, 0.0284839852924889 ] - [ 0.0166908084476546, 0.0159835915132830, -0.0191296031244825 ] - [ -0.0058555463497447, 0.0099770857689708, -0.0276797820891819 ] - [ -0.0227500908509450, -0.0195550916016413, 0.0001782097785340 ] - [ 0.0115531281078962, 0.0250701720689895, -0.0117478382417276 ] - [ 0.0265489938471496, -0.0134644112003441, 0.0037229768642929 ] - 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[ 0.1943318200000000, -0.0109306300000000, 0.3123514800000000 ] - # 29 - [ -0.0706568300000000, -0.2119695700000000, -0.0181678900000000 ] - [ 0.2663511600000000, -0.8096747000000000, 0.8111247300000000 ] - [ -1.0511270500000001, -0.8519461200000000, 0.2107551900000000 ] - [ -0.0397211300000000, 0.2612678000000000, 0.0993482000000000 ] - [ -0.4134031300000000, 0.4360638200000000, 0.4013766700000000 ] - [ 0.5557373300000000, -0.6602012300000001, 0.0638063600000000 ] - [ 0.1665364500000000, -0.1696556300000000, -0.7114341399999999 ] - [ 0.2854428100000000, 0.4520398700000000, -0.1650959300000000 ] - [ 0.0950909600000000, -0.5603382700000000, -0.0063990700000000 ] - [ -0.1650387400000000, -0.4020495300000000, 0.0205084400000000 ] - [ 0.1258406000000000, -0.6781866599999999, 0.5476446000000000 ] - [ -0.4927918200000000, -0.2037629900000000, -0.2150464000000000 ] - [ -0.3264135600000000, 0.2412429300000000, 0.2585495100000000 ] - [ 0.0919988500000000, 0.0426927900000000, 0.0341569800000000 ] - [ 0.3073468600000000, -0.4885417500000000, 0.7374601800000000 ] - [ -0.0999659300000000, 0.0685121800000000, 0.6587607500000000 ] - [ -0.6361498100000000, 0.6755371200000000, -0.6204246600000000 ] - [ 0.1871686600000000, 0.2284768700000000, -0.0631757600000000 ] - [ -0.2376642800000000, 0.4803015300000000, -0.3042814900000000 ] - [ -0.2416068000000000, 0.1802937600000000, -0.3893503300000000 ] - [ -0.1772387700000000, -0.1523055000000000, 0.2337903600000000 ] - [ 0.3470787200000000, -0.4884428800000000, 0.6486802100000000 ] - [ -0.5578716300000001, -0.1167314600000000, 0.3733636900000000 ] - [ 0.2538174500000000, 0.0531967500000000, -0.3836585600000000 ] - [ -0.2381807700000000, 0.0969219300000000, -0.2077360700000000 ] - [ -0.1686039200000000, -0.7181431900000000, -0.6701472600000000 ] - [ 0.2227389000000000, 0.8393646600000000, -1.2833105299999998 ] - [ -1.0638476400000001, -0.0087931100000000, -0.3604814700000000 ] - [ -0.7817177900000000, -0.1667776100000000, -0.1499221600000000 ] - 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# 32 - [ 0.0580860800000000, -0.0223957700000000, 0.1685795800000000 ] - [ 0.0448316100000000, 0.0992956900000000, -0.0036600000000000 ] - [ 0.5724220999999999, 0.5732688300000000, 0.2092503200000000 ] - [ 0.8830989500000000, 0.2815452600000000, 0.9010706300000001 ] - [ -0.0879235000000000, 0.5160984300000000, -0.0784745300000000 ] - [ -0.1902263100000000, 0.0938857200000000, -0.2227898600000000 ] - [ -0.3397990200000000, 0.4593167000000000, 0.6505407100000000 ] - [ 0.6057448600000001, 0.3449433000000000, 0.1431033600000000 ] - [ 0.3707061400000000, -0.3406001100000000, 0.4117754500000000 ] - [ 0.0531412000000000, -0.2983379200000000, -0.1945799900000000 ] - [ -0.6104518900000000, 0.7704086000000000, -0.5448236700000000 ] - [ -0.0414751300000000, -0.7421974400000000, -0.8698976899999999 ] - [ 0.3099094600000000, 0.7705063800000000, 0.7869174200000001 ] - [ -0.0673584100000000, -0.0662185300000000, 0.1220872800000000 ] - [ 0.2168841200000000, -0.2747446800000000, 0.0507581600000000 ] - 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[ 0.2345817000000000, 0.0313572500000000, 0.2377427600000000 ] - # 84 - [ 0.0149424600000000, 0.0457531800000000, 0.0688121600000000 ] - [ 0.2959762900000000, -0.3024873900000000, 0.5129182000000000 ] - [ -0.9481936600000000, -0.8639705300000000, 0.5098058600000001 ] - [ 0.5171234900000000, -0.4229164600000000, 0.3164397000000000 ] - [ -0.7450504500000000, 0.3003417800000000, 0.7345713199999999 ] - [ 0.2312149500000000, -0.3826311900000000, 0.3290523300000000 ] - [ 0.1094114800000000, -0.1928117400000000, -0.2561666800000000 ] - [ 0.3824755100000000, 0.3445547600000000, -0.3076574100000000 ] - [ 0.3952861500000000, -0.2808151600000000, 0.7531947800000001 ] - [ 0.0925433600000000, -0.2201485600000000, -0.1503574100000000 ] - [ 0.1078681500000000, 0.5396409000000001, -0.6509544600000000 ] - [ 0.1042549800000000, -0.1443393900000000, -0.3049420900000000 ] - [ -0.3449098800000000, -0.6318433000000000, -0.4809745200000000 ] - [ -0.2205485400000000, 0.1000027300000000, 0.1001233100000000 ] - 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# 86 - [ 0.0846757800000000, -0.2562217000000000, 0.2224918200000000 ] - [ -0.5091936100000001, -0.5203827400000000, 0.3825388100000000 ] - [ 0.1865878600000000, 0.0766748500000000, -0.5321214000000000 ] - [ 0.2260483300000000, 0.4841821800000000, 0.3806372400000000 ] - [ -0.1255641100000000, -0.3651472600000000, 0.1697214800000000 ] - [ -0.2331364800000000, 0.0780966200000000, 0.5470889900000000 ] - [ -0.0341805000000000, 0.2872005500000000, 0.5317956400000000 ] - [ -0.1040036300000000, -0.3255040900000000, 0.4918964300000000 ] - [ -0.3348135400000000, 0.3489983800000000, -0.3956822200000000 ] - [ 0.1914102600000000, 0.1399515200000000, -0.2831847500000000 ] - [ 0.4665440000000000, -0.3098127200000000, 0.0984782000000000 ] - [ 0.1328368100000000, 0.0326700300000000, 0.1679779400000000 ] - [ -0.6987329900000000, -0.4058814900000000, -0.6241236900000000 ] - [ -0.0833584700000000, 0.0776257300000000, 0.1202563600000000 ] - [ -0.1139895600000000, -0.6204746100000000, 0.4828765300000000 ] - 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[ 0.1488137300000000, -0.0849340800000000, -0.4978753200000000 ] - [ 0.4443107800000000, -0.1327921400000000, 1.1490166099999999 ] - [ -0.6995804100000000, -0.4279185100000000, 0.7272269300000000 ] - [ -0.9192372000000001, -0.8903298599999999, 0.1099110400000000 ] - [ 0.7599270600000000, 0.1193773600000000, -0.4721396700000000 ] - [ -0.1271509000000000, 0.5629192799999999, -0.0057822100000000 ] - [ -0.8048680600000000, -0.1038101900000000, 0.2912029700000000 ] - [ 0.6912720700000000, 0.6783412800000000, -1.0656263500000001 ] - [ 0.8099503400000000, -0.5519741700000000, 0.5315572700000000 ] - [ -0.0103622000000000, 0.1378173100000000, 0.1613621900000000 ] - [ 0.0719142500000000, -0.1024651700000000, -0.1536448500000000 ] - [ -0.1716233400000000, 0.1420014300000000, -0.1556617600000000 ] - [ -0.3767963000000000, -0.2654101600000000, -0.0035991900000000 ] - [ -0.0092759800000000, -0.4438264500000000, 0.2352581900000000 ] - [ -0.2290977100000000, -0.2123313700000000, -0.1404677800000000 ] - [ -0.1472821400000000, -0.3532517800000000, -0.1591148100000000 ] - [ 0.1132041200000000, 0.1232762700000000, -0.1281793700000000 ] - # 108 - [ -0.2558302700000000, 0.0084045500000000, -0.1122904200000000 ] - [ 0.7110450399999999, 0.1062480900000000, -0.1536761600000000 ] - [ -0.4197635500000000, -0.5284932400000000, 0.4012123500000000 ] - [ 0.6500183100000000, -0.0664560200000000, 0.5744994500000000 ] - [ -0.3110309500000000, 0.3661753000000000, 0.3648941600000000 ] - [ -0.3449614100000000, 0.2275767300000000, -0.0480163300000000 ] - [ -0.2891266000000000, 0.2218415800000000, -0.4649568100000000 ] - [ -0.2038131600000000, 0.0785721800000000, -0.3271785600000000 ] - [ 0.0005922900000000, -0.2642198700000000, 0.0262082000000000 ] - [ 0.3130154900000000, 0.5185486100000001, -0.3630777400000000 ] - [ -0.0186369000000000, -0.0994186400000000, 0.1603980900000000 ] - [ 0.3065652100000000, -0.4672262000000000, -0.6887185699999999 ] - [ -0.1946975900000000, -0.0309591300000000, -0.0168791500000000 ] - [ -0.1930373600000000, 0.1019295400000000, 0.1781196000000000 ] - [ 0.4175690500000000, 0.0052133100000000, 0.1130405500000000 ] - [ 0.1999694700000000, 0.1314705700000000, -0.3944467000000000 ] - [ 0.8311246900000000, 0.0500174400000000, 0.7212077400000000 ] - [ -0.3219744200000000, 0.0136375700000000, 0.6330298400000001 ] - [ 0.2396563600000000, -0.2155514000000000, -0.3432995000000000 ] - [ 0.3668117000000000, -0.1669759800000000, -0.1045426700000000 ] - [ 0.3863784500000000, 0.5047820900000000, -0.5183312099999999 ] - [ 0.5586040099999999, 0.0035625000000000, 0.7647364600000000 ] - [ -0.4172459700000000, 0.0293302200000000, 0.3758274400000000 ] - [ 0.1283964300000000, -0.3745397600000000, 0.2565383700000000 ] - [ -0.1264475600000000, -0.7895382900000000, -0.6590828900000000 ] - [ -0.0184562000000000, 0.6637588999999999, 0.8081315200000000 ] - [ -0.0765818000000000, 0.5801708500000000, -0.4111229900000000 ] - [ -0.4189940500000000, -0.0733992000000000, 0.0346861800000000 ] - [ 0.5128708800000000, -0.9290105400000001, -0.1839931300000000 ] - [ 0.0055689600000000, 0.1362067300000000, 0.3538477700000000 ] - [ -1.0390842999999998, -0.0214924100000000, 0.1673495500000000 ] - [ 0.1953178400000000, 0.3143705700000000, 0.6855293500000000 ] - [ -0.6679009800000001, 0.0328629000000000, -0.4403680100000000 ] - [ 0.1327251100000000, 0.6731950300000000, -1.0301130400000000 ] - [ -0.9087381100000000, -0.9226921700000000, 0.4127731000000000 ] - [ 0.1007389900000000, -0.4459894900000000, -0.9365880400000000 ] - [ -0.0383342700000000, 0.3481286900000000, -0.5366346399999999 ] - [ -0.4441735500000000, 0.6446295300000000, 0.3203968700000000 ] - [ 0.1705717400000000, -0.0533451100000000, -0.0693346700000000 ] - [ 0.1419893400000000, -0.3039919100000000, 0.1564239200000000 ] - [ 0.2990142500000000, 0.0425597000000000, 0.0449733200000000 ] - [ -0.1476936600000000, -0.0767780600000000, 0.1666308800000000 ] - [ -0.0481873300000000, -0.2415076100000000, -0.1895092100000000 ] - [ 0.1401196800000000, 0.1277136600000000, 0.3206662400000000 ] - [ -0.0398859200000000, 0.1647612200000000, 0.0051202800000000 ] - [ 0.1359326500000000, -0.0240830300000000, -0.0540808100000000 ] - # 109 - [ -0.0422876600000000, 0.1480196300000000, -0.0184685700000000 ] - [ -0.2271389900000000, 0.5763286200000001, -0.5377336900000000 ] - [ 0.3860385600000000, 0.2747160000000000, 0.3405444600000000 ] - [ -0.1552537400000000, -0.3376911300000000, -0.4616464600000000 ] - [ -0.0926500100000000, 0.0174423500000000, 0.2637428800000000 ] - [ 0.5450037500000000, -0.6102370900000000, 0.0995751400000000 ] - [ 0.3150702500000000, -0.3286701100000000, -0.1135107500000000 ] - [ -0.5923242000000000, -0.6133253300000000, -0.1778349900000000 ] - [ -0.1123488100000000, 0.1249764200000000, -0.2292378000000000 ] - [ -0.8631971800000000, -0.0638832400000000, 0.8494191099999999 ] - [ 0.4635260100000000, 0.2823125800000000, -0.0740214800000000 ] - [ -0.5119489200000000, 0.3683140900000000, 0.4977714500000000 ] - [ 0.1097230800000000, 0.9655086200000000, 0.9988364400000000 ] - [ 0.0573228500000000, 0.0807846100000000, 0.0725668400000000 ] - [ -0.3253095600000000, 0.3451300400000000, -0.1988627300000000 ] - [ 0.3047633500000000, 0.3505670600000000, 0.7007590000000000 ] - [ -0.8143467799999999, 0.1879746300000000, -0.7465302900000000 ] - [ 0.5419149400000001, 0.1963384400000000, -0.8233983100000000 ] - [ 0.0141714900000000, -0.2159939200000000, 0.3046169900000000 ] - [ -0.2820397500000000, 0.0828557000000000, -0.6536681300000000 ] - [ -0.8913054300000000, -0.7563276500000000, -0.0989951400000000 ] - [ -0.5960839500000000, 0.0172712000000000, -0.7423160900000000 ] - [ 0.0295832500000000, 0.2757341600000000, 0.0312652300000000 ] - [ -0.1137294900000000, 0.1719089300000000, -0.1076227100000000 ] - [ -0.1118115200000000, 0.3354031000000000, 0.3327722800000000 ] - [ 0.1241844800000000, 1.1015744500000000, 1.1118137000000001 ] - [ -0.7801896700000001, -0.3360396600000000, -0.5171783500000000 ] - [ -0.4641103300000000, -0.0056379000000000, -0.4523780000000000 ] - [ 0.2243645200000000, 0.6991935000000000, 0.2702413600000000 ] - [ 0.7458092800000000, -0.3913766400000000, -0.5445726599999999 ] - 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[ 0.4500404000000000, 0.2168979200000000, 0.1177160700000000 ] - # 110 - [ 0.0709154000000000, 0.0099011500000000, 0.1897799100000000 ] - [ 0.2494153600000000, -0.1229740400000000, 0.2514306400000000 ] - [ 0.0531827100000000, -0.3218690800000000, -0.5905401400000000 ] - [ 0.3745143700000000, -0.1242440700000000, 0.4177160600000000 ] - [ -0.5164439600000000, 0.3241951900000000, 0.5123270999999999 ] - [ -0.1818797800000000, 0.0811740200000000, -0.1425742800000000 ] - [ -0.2338531900000000, 0.4752212600000000, 0.1102151500000000 ] - [ -0.5733552000000000, -0.3754937700000000, -0.3603061000000000 ] - [ 0.5827126700000000, 0.2239487600000000, 0.4827876100000000 ] - [ -0.5628672299999999, 0.5553959800000000, 0.6623246899999999 ] - [ -0.0997543200000000, -0.3487625600000000, 0.4430936700000000 ] - [ -0.1943377000000000, -0.1649206100000000, -0.0193813700000000 ] - [ -0.4199398400000000, 0.0352294400000000, -0.2395461900000000 ] - [ -0.0556053300000000, -0.1523220200000000, -0.1074316200000000 ] - 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# 111 - [ 0.0908898300000000, 0.0925722200000000, -0.1078637600000000 ] - [ -0.2120594200000000, -0.3593285100000000, 0.5007844800000000 ] - [ 0.0080104300000000, 0.3004288600000000, 0.3687914000000000 ] - [ 0.2415229200000000, 0.0089742400000000, -0.0000476700000000 ] - [ 0.0935121600000000, 0.4080911300000000, -0.0741413600000000 ] - [ 0.2292060800000000, 0.0867791500000000, -0.3997285300000000 ] - [ 0.2333541300000000, -0.2081134100000000, 0.4680758200000000 ] - [ 0.0972134900000000, -0.0707050200000000, 0.1443935300000000 ] - [ 0.9485529500000001, -0.0397748300000000, 1.0240735500000000 ] - [ 0.3415841700000000, 0.2766650900000000, -0.3671610000000000 ] - [ -0.0795704000000000, -1.0354444300000001, 0.9808763500000001 ] - [ 0.4674354400000000, 0.0975652200000000, -0.0855102500000000 ] - [ 0.1194833600000000, 0.7278348400000000, 0.6329187600000000 ] - [ 0.0642564400000000, 0.0947518100000000, 0.1365842700000000 ] - [ -0.2748399000000000, 0.2060520900000000, -0.0139346200000000 ] - [ -0.8088278700000000, -0.5184662600000001, 0.1074540000000000 ] - 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# 112 - [ -0.0157588400000000, 0.0527606100000000, -0.1201758100000000 ] - [ -0.0233083000000000, 0.3167510800000000, -0.2953899500000000 ] - [ 0.1682948400000000, 0.3941076500000000, 0.8072391400000001 ] - [ -0.1806557400000000, -0.2806739200000000, -0.3636433300000000 ] - [ 0.2419031800000000, 0.1898007400000000, -0.1087138800000000 ] - [ 0.2030185400000000, -0.1642383700000000, -0.1389166600000000 ] - [ 0.0029952400000000, 0.1977414300000000, 0.2404515600000000 ] - [ -0.2889489700000000, -0.4021558000000000, 0.2224264500000000 ] - [ 0.5896308100000001, -0.1562755100000000, 0.4760886700000000 ] - [ 0.1788349200000000, -0.2726752800000000, -0.3136387800000000 ] - [ 0.1799108100000000, 0.1273237900000000, 0.0689938900000000 ] - [ 0.2206172500000000, 0.7662651800000000, 0.7579233900000001 ] - [ -0.0596008400000000, -0.2828923200000000, -0.1727617600000000 ] - [ -0.0018487000000000, -0.0990197000000000, -0.2363631000000000 ] - [ 0.7225663200000000, 0.1660730600000000, 0.2612291900000000 ] - 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