# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9e8c8158-d301-483e-a352-701c6cd14bfb/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 Ca2AsClO4 / Pbcm (57) / materials id 560595](https://mdr.nims.go.jp/datasets/35952888-b152-4902-b1f5-89c1552e3781) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pbcm" number: 57 Hall_symbol: "-P 2c 2b"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.273080250000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 104 coordinates: [ 0.767453190426634, 0.631449339912004, 0.875696542100653 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.232546809573366, 0.368550660087995, 0.375696542100653 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.732546809573366, 0.368550660087995, 0.375696542100653 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.232546809573366, 0.868550660087996, 0.375696542100653 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.732546809573366, 0.868550660087996, 0.375696542100653 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.395776465060992, 0.282949374259697, 0.970683444378728 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.895776465060992, 0.282949374259697, 0.970683444378728 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.395776465060992, 0.782949374259696, 0.970683444378728 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.895776465060992, 0.782949374259696, 0.970683444378728 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.104223534939008, 0.217050625740304, 0.470683444378728 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.604223534939008, 0.217050625740304, 0.470683444378728 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.104223534939008, 0.717050625740304, 0.470683444378728 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.604223534939008, 0.717050625740304, 0.470683444378728 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.104223534939008, 0.032949374259696, 0.970683444378728 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.604223534939008, 0.032949374259696, 0.970683444378728 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.104223534939008, 0.532949374259696, 0.970683444378728 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.604223534939008, 0.532949374259696, 0.970683444378728 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.104223534939008, 0.217050625740304, 0.029316555621272 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.604223534939008, 0.217050625740304, 0.029316555621272 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.104223534939008, 0.717050625740304, 0.029316555621272 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.604223534939008, 0.717050625740304, 0.029316555621272 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.232546809573366, 0.381449339912005, 0.875696542100653 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.732546809573366, 0.381449339912005, 0.875696542100653 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.232546809573366, 0.881449339912004, 0.875696542100653 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.732546809573366, 0.881449339912004, 0.875696542100653 ] mass: 15.999400 reduced_to: 125nac: born_effective_charge: - # 1 (Ca) - [ 2.149866858750000, 0.326215000000000, -0.000000000000000 ] - [ 0.051248590000000, 2.568752990000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.760883641250000 ] - # 2 (Ca) - [ 2.149866858750000, 0.326215000000000, -0.000000000000000 ] - [ 0.051248590000000, 2.568752990000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.760883641250000 ] - # 3 (Ca) - [ 2.149866858750000, -0.326215000000000, -0.000000000000000 ] - [ -0.051248590000000, 2.568752990000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.760883641250000 ] - # 4 (Ca) - [ 2.149866858750000, -0.326215000000000, -0.000000000000000 ] - [ -0.051248590000000, 2.568752990000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.760883641250000 ] - # 5 (Ca) - [ 2.757355918750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.617630640000000, 0.239718230000000 ] - [ -0.000000000000000, 0.134813480000000, 2.221055581250000 ] - # 6 (Ca) - [ 2.757355918750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.617630640000000, -0.239718230000000 ] - [ -0.000000000000000, -0.134813480000000, 2.221055581250000 ] - # 7 (Ca) - [ 2.757355918750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.617630640000000, 0.239718230000000 ] - [ -0.000000000000000, 0.134813480000000, 2.221055581250000 ] - # 8 (Ca) - [ 2.757355918750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.617630640000000, -0.239718230000000 ] - [ -0.000000000000000, -0.134813480000000, 2.221055581250000 ] - # 9 (As) - [ 3.381784688750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.103932340000000, 0.121238190000000 ] - [ -0.000000000000000, 0.321391480000000, 3.240245371250000 ] - # 10 (As) - [ 3.381784688750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.103932340000000, -0.121238190000000 ] - [ -0.000000000000000, -0.321391480000000, 3.240245371250000 ] - # 11 (As) - [ 3.381784688750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.103932340000000, -0.121238190000000 ] - [ -0.000000000000000, -0.321391480000000, 3.240245371250000 ] - # 12 (As) - [ 3.381784688750000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.103932340000000, 0.121238190000000 ] - [ -0.000000000000000, 0.321391480000000, 3.240245371250000 ] - # 13 (Cl) - [ -1.243872061250000, -0.318003700000000, -0.000000000000000 ] - [ -0.368619050000000, -0.981235290000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.351765658750000 ] - # 14 (Cl) - [ -1.243872061250000, 0.318003700000000, -0.000000000000000 ] - [ 0.368619050000000, -0.981235290000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.351765658750000 ] - # 15 (Cl) - [ -1.243872061250000, 0.318003700000000, -0.000000000000000 ] - [ 0.368619050000000, -0.981235290000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.351765658750000 ] - # 16 (Cl) - [ -1.243872061250000, -0.318003700000000, -0.000000000000000 ] - [ -0.368619050000000, -0.981235290000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.351765658750000 ] - # 17 (O) - [ -1.747733011250000, 0.262973170000000, 0.312382220000000 ] - [ 0.287676760000000, -1.462386440000000, -0.095484930000000 ] - [ 0.306283460000000, -0.057599460000000, -2.038625808750000 ] - # 18 (O) - [ -1.774834691250000, 0.297547230000000, -0.001366610000000 ] - [ 0.402370850000000, -2.192153900000001, 0.137187720000000 ] - [ -0.023080050000000, 0.170408860000000, -1.396583658750000 ] - # 19 (O) - [ -1.774834691250000, -0.297547230000000, -0.001366610000000 ] - [ -0.402370850000000, -2.192153900000001, -0.137187720000000 ] - [ -0.023080050000000, -0.170408860000000, -1.396583658750000 ] - # 20 (O) - [ -1.774834691250000, -0.297547230000000, 0.001366610000000 ] - [ -0.402370850000000, -2.192153900000001, 0.137187720000000 ] - [ 0.023080050000000, 0.170408860000000, -1.396583658750000 ] - # 21 (O) - [ -1.774834691250000, -0.297547230000000, 0.001366610000000 ] - [ -0.402370850000000, -2.192153900000001, 0.137187720000000 ] - [ 0.023080050000000, 0.170408860000000, -1.396583658750000 ] - # 22 (O) - [ -1.747733011250000, 0.262973170000000, 0.312382220000000 ] - [ 0.287676760000000, -1.462386440000000, -0.095484930000000 ] - [ 0.306283460000000, -0.057599460000000, -2.038625808750000 ] - # 23 (O) - [ -1.747733011250000, -0.262973170000000, 0.312382220000000 ] - [ -0.287676760000000, -1.462386440000000, 0.095484930000000 ] - [ 0.306283460000000, 0.057599460000000, -2.038625808750000 ] - # 24 (O) - [ -1.747733011250000, -0.262973170000000, -0.312382220000000 ] - [ -0.287676760000000, -1.462386440000000, -0.095484930000000 ] - [ -0.306283460000000, -0.057599460000000, -2.038625808750000 ] - # 25 (O) - [ -1.747733011250000, 0.262973170000000, -0.312382220000000 ] - [ 0.287676760000000, -1.462386440000000, 0.095484930000000 ] - [ -0.306283460000000, 0.057599460000000, -2.038625808750000 ] - # 26 (O) - [ -1.747733011250000, -0.262973170000000, 0.312382220000000 ] - [ -0.287676760000000, -1.462386440000000, 0.095484930000000 ] - [ 0.306283460000000, 0.057599460000000, -2.038625808750000 ] - # 27 (O) - [ -1.747733011250000, -0.262973170000000, -0.312382220000000 ] - [ -0.287676760000000, -1.462386440000000, -0.095484930000000 ] - [ -0.306283460000000, -0.057599460000000, -2.038625808750000 ] - # 28 (O) - [ -1.774834691250000, 0.297547230000000, 0.001366610000000 ] - [ 0.402370850000000, -2.192153900000001, -0.137187720000000 ] - [ 0.023080050000000, -0.170408860000000, -1.396583658750000 ] - # 29 (O) - [ -1.774834691250000, 0.297547230000000, -0.001366610000000 ] - [ 0.402370850000000, -2.192153900000001, 0.137187720000000 ] - [ -0.023080050000000, 0.170408860000000, -1.396583658750000 ] - # 30 (O) - [ -1.774834691250000, -0.297547230000000, -0.001366610000000 ] - [ -0.402370850000000, -2.192153900000001, -0.137187720000000 ] - [ -0.023080050000000, -0.170408860000000, -1.396583658750000 ] - # 31 (O) - [ -1.774834691250000, 0.297547230000000, 0.001366610000000 ] - [ 0.402370850000000, -2.192153900000001, -0.137187720000000 ] - 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atom: 11 pair_distance: 3.95733543 displacements: - [ 0.0075313045322774, 0.0000000000000000, 0.0065787120352009 ] - [ -0.0075313045322774, 0.0000000000000000, -0.0065787120352009 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 12 pair_distance: 5.71329109 displacements: - [ 0.0075313045322774, 0.0000000000000000, 0.0065787120352009 ] - [ -0.0075313045322774, 0.0000000000000000, -0.0065787120352009 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 13 pair_distance: 6.34281114 displacements: - [ 0.0075313045322774, 0.0000000000000000, 0.0065787120352009 ] - [ -0.0075313045322774, 0.0000000000000000, -0.0065787120352009 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 14 pair_distance: 8.92091862 displacements: - [ 0.0075313045322774, 0.0000000000000000, 0.0065787120352009 ] - [ -0.0075313045322774, 0.0000000000000000, -0.0065787120352009 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 15 pair_distance: 6.70917529 displacements: - [ 0.0075313045322774, 0.0000000000000000, 0.0065787120352009 ] - [ -0.0075313045322774, 0.0000000000000000, -0.0065787120352009 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 16 pair_distance: 9.18501872 displacements: - [ 0.0075313045322774, 0.0000000000000000, 0.0065787120352009 ] - [ -0.0075313045322774, 0.0000000000000000, -0.0065787120352009 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 17 pair_distance: 3.66347700 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 18 pair_distance: 5.85664568 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: [ 107, 108, 109, 110, 111, 112 ] - atom: 19 pair_distance: 5.99939131 displacements: - 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