# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ee3fea7d-ec43-4bb0-aa7d-75c9cc33547a/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 BaCu4S3 / Cmcm (63) / materials id 654109](https://mdr.nims.go.jp/datasets/8a3b0216-826d-4db7-bfe0-8f764c7cef92) ## Fulltext phono3py: version: "3.21.0" 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.935723335000000, -7.123612370000000, 0.000000000000000 ] # a - [ 1.935723335000000, 7.123612370000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.971662050000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.743281208178031, 0.256718791821969, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.256718791821970, 0.743281208178030, 0.750000000000000 ] mass: 137.327000 - symbol: Cu # 3 coordinates: [ 0.504789965072287, 0.495210034927713, 0.873272539730464 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.495210034927713, 0.504789965072287, 0.126727460269536 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.504789965072287, 0.495210034927713, 0.626727460269536 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.495210034927713, 0.504789965072287, 0.373272539730464 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.907427531544517, 0.092572468455483, 0.522182922559086 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.907427531544517, 0.092572468455483, 0.977817077440914 ] mass: 63.546000 - symbol: Cu # 9 coordinates: [ 0.092572468455483, 0.907427531544517, 0.022182922559086 ] mass: 63.546000 - symbol: Cu # 10 coordinates: [ 0.092572468455483, 0.907427531544517, 0.477817077440914 ] mass: 63.546000 - symbol: S # 11 coordinates: [ 0.946306574627635, 0.053693425372365, 0.750000000000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.346839961894943, 0.653160038105057, 0.449769338543711 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.653160038105057, 0.346839961894943, 0.949769338543711 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.053693425372365, 0.946306574627635, 0.250000000000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.346839961894943, 0.653160038105057, 0.050230661456289 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.653160038105057, 0.346839961894943, 0.550230661456289 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.258301375490728, -0.070189108282432, 0.000000000000000 ] # a* - [ 0.258301375490728, 0.070189108282432, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100284184821526 ] # c*unit_cell: lattice: - [ 3.871446670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.247224740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.971662050000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.256718791821969, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.243281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.756718791821970, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.743281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.495210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.004789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.495210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.004789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.092572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.092572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.407427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.407427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 12 - symbol: Cu # 13 coordinates: [ 0.500000000000000, 0.995210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.504789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.995210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.504789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 17 coordinates: [ 0.500000000000000, 0.592572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 18 coordinates: [ 0.500000000000000, 0.592572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.907427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 20 coordinates: [ 0.000000000000000, 0.907427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 12 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.053693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.500000000000000, 0.153160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.346839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.500000000000000, 0.446306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.500000000000000, 0.153160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.346839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.500000000000000, 0.553693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.653160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 22 - symbol: S # 29 coordinates: [ 0.500000000000000, 0.846839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 23 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.946306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 31 coordinates: [ 0.000000000000000, 0.653160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 25 - symbol: S # 32 coordinates: [ 0.500000000000000, 0.846839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 26supercell: lattice: - [ 11.614340009999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.247224740000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.971662050000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.256718791821969, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333333333333, 0.256718791821969, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.666666666666667, 0.256718791821969, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.166666666666667, 0.243281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.243281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.833333333333333, 0.243281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.166666666666667, 0.756718791821970, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.756718791821970, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.833333333333333, 0.756718791821970, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.000000000000000, 0.743281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 11 coordinates: [ 0.333333333333333, 0.743281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 12 coordinates: [ 0.666666666666667, 0.743281208178030, 0.750000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.495210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.333333333333333, 0.495210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.666666666666667, 0.495210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.166666666666667, 0.004789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.500000000000000, 0.004789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 18 coordinates: [ 0.833333333333333, 0.004789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 19 coordinates: [ 0.000000000000000, 0.495210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.333333333333333, 0.495210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.666666666666667, 0.495210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.166666666666667, 0.004789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 23 coordinates: [ 0.500000000000000, 0.004789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 24 coordinates: [ 0.833333333333333, 0.004789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.092572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.333333333333333, 0.092572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.666666666666667, 0.092572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.000000000000000, 0.092572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 29 coordinates: [ 0.333333333333333, 0.092572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 30 coordinates: [ 0.666666666666667, 0.092572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 31 coordinates: [ 0.166666666666667, 0.407427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.407427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.833333333333333, 0.407427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.166666666666667, 0.407427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 35 coordinates: [ 0.500000000000000, 0.407427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 36 coordinates: [ 0.833333333333333, 0.407427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 37 coordinates: [ 0.166666666666667, 0.995210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.995210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 39 coordinates: [ 0.833333333333333, 0.995210034927713, 0.873272539730464 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 40 coordinates: [ 0.000000000000000, 0.504789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 41 coordinates: [ 0.333333333333333, 0.504789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 42 coordinates: [ 0.666666666666667, 0.504789965072287, 0.126727460269536 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.995210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.995210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.995210034927713, 0.626727460269536 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 46 coordinates: [ 0.000000000000000, 0.504789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 47 coordinates: [ 0.333333333333333, 0.504789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 48 coordinates: [ 0.666666666666667, 0.504789965072287, 0.373272539730464 ] mass: 63.546000 reduced_to: 22 - symbol: Cu # 49 coordinates: [ 0.166666666666667, 0.592572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.592572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 51 coordinates: [ 0.833333333333333, 0.592572468455483, 0.522182922559086 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 52 coordinates: [ 0.166666666666667, 0.592572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 53 coordinates: [ 0.500000000000000, 0.592572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 54 coordinates: [ 0.833333333333333, 0.592572468455483, 0.977817077440914 ] mass: 63.546000 reduced_to: 28 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.907427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.907427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.907427531544517, 0.022182922559086 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.907427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.907427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 34 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.907427531544517, 0.477817077440914 ] mass: 63.546000 reduced_to: 34 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.053693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.333333333333333, 0.053693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.666666666666667, 0.053693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.166666666666667, 0.153160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.500000000000000, 0.153160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 64 - symbol: S # 66 coordinates: [ 0.833333333333333, 0.153160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 64 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.346839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.333333333333333, 0.346839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.666666666666667, 0.346839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.166666666666667, 0.446306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.500000000000000, 0.446306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 72 coordinates: [ 0.833333333333333, 0.446306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 73 coordinates: [ 0.166666666666667, 0.153160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.500000000000000, 0.153160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.833333333333333, 0.153160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.000000000000000, 0.346839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 76 - symbol: S # 77 coordinates: [ 0.333333333333333, 0.346839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 76 - symbol: S # 78 coordinates: [ 0.666666666666667, 0.346839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 76 - symbol: S # 79 coordinates: [ 0.166666666666667, 0.553693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.553693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 81 coordinates: [ 0.833333333333333, 0.553693425372365, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 82 coordinates: [ 0.000000000000000, 0.653160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 64 - symbol: S # 83 coordinates: [ 0.333333333333333, 0.653160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 64 - symbol: S # 84 coordinates: [ 0.666666666666667, 0.653160038105057, 0.449769338543711 ] mass: 32.065000 reduced_to: 64 - symbol: S # 85 coordinates: [ 0.166666666666667, 0.846839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 67 - symbol: S # 86 coordinates: [ 0.500000000000000, 0.846839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 67 - symbol: S # 87 coordinates: [ 0.833333333333333, 0.846839961894943, 0.949769338543711 ] mass: 32.065000 reduced_to: 67 - symbol: S # 88 coordinates: [ 0.000000000000000, 0.946306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 89 coordinates: [ 0.333333333333333, 0.946306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 90 coordinates: [ 0.666666666666667, 0.946306574627635, 0.250000000000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 91 coordinates: [ 0.000000000000000, 0.653160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 73 - symbol: S # 92 coordinates: [ 0.333333333333333, 0.653160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 73 - symbol: S # 93 coordinates: [ 0.666666666666667, 0.653160038105057, 0.050230661456289 ] mass: 32.065000 reduced_to: 73 - symbol: S # 94 coordinates: [ 0.166666666666667, 0.846839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 76 - symbol: S # 95 coordinates: [ 0.500000000000000, 0.846839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 76 - symbol: S # 96 coordinates: [ 0.833333333333333, 0.846839961894943, 0.550230661456289 ] mass: 32.065000 reduced_to: 76nac: born_effective_charge: - # 1 (Ba) - [ 2.865724968750001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.475095067500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.718161592500000 ] - # 2 (Ba) - [ 2.865724968750001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.475095067500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.718161592500000 ] - # 3 (Cu) - [ 1.344039728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.653948977500000, -0.007917320000000 ] - [ 0.000000000000000, 0.119800340000000, 0.873965812499999 ] - # 4 (Cu) - [ 1.344039728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.653948977500000, -0.007917320000000 ] - [ 0.000000000000000, 0.119800340000000, 0.873965812499999 ] - # 5 (Cu) - [ 1.344039728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.653948977500000, 0.007917320000000 ] - [ 0.000000000000000, -0.119800340000000, 0.873965812499999 ] - # 6 (Cu) - [ 1.344039728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.653948977500000, 0.007917320000000 ] - [ 0.000000000000000, -0.119800340000000, 0.873965812499999 ] - # 7 (Cu) - [ 1.018382728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.095955297500000, -0.139136050000000 ] - [ 0.000000000000000, -0.170975760000000, 1.265397452500000 ] - # 8 (Cu) - [ 1.018382728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.095955297500000, 0.139136050000000 ] - [ 0.000000000000000, 0.170975760000000, 1.265397452500000 ] - # 9 (Cu) - [ 1.018382728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.095955297500000, 0.139136050000000 ] - [ 0.000000000000000, 0.170975760000000, 1.265397452500000 ] - # 10 (Cu) - [ 1.018382728750000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.095955297500000, -0.139136050000000 ] - [ 0.000000000000000, -0.170975760000000, 1.265397452500000 ] - # 11 (S) - [ -3.128737021250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.283305872500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.475300407500001 ] - # 12 (S) - [ -2.230916431249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845798872500000, 0.379664540000000 ] - [ 0.000000000000000, 0.932398910000000, -2.760793857500001 ] - # 13 (S) - [ -2.230916431249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845798872500000, -0.379664540000000 ] - [ 0.000000000000000, -0.932398910000000, -2.760793857500001 ] - # 14 (S) - [ -3.128737021250000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.283305872500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.475300407500001 ] - # 15 (S) - [ -2.230916431249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845798872500000, -0.379664540000000 ] - [ 0.000000000000000, -0.932398910000000, -2.760793857500001 ] - # 16 (S) - [ -2.230916431249999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.845798872500000, 0.379664540000000 ] - [ 0.000000000000000, 0.932398910000000, -2.760793857500001 ] dielectric_constant: - [ 17.449579799999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.001851080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.330137230000002 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - 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atom: 4 pair_distance: 5.35183971 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 5 pair_distance: 7.65626455 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 6 pair_distance: 5.35183971 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 7 pair_distance: 7.38192915 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 8 pair_distance: 9.19070599 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 9 pair_distance: 7.38192915 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 10 pair_distance: 8.53893495 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 11 pair_distance: 9.37558048 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 12 pair_distance: 9.37558048 displacements: - [ 0.0075872331039121, 0.0000000000000000, 0.0065141303200735 ] - [ -0.0075872331039121, 0.0000000000000000, -0.0065141303200735 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 13 pair_distance: 5.06530757 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 14 pair_distance: 6.37537765 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 15 pair_distance: 6.37537765 displacements: - 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