# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/070ff1b0-a37d-4345-ac05-69f86e6c4d71/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 PrClO / P4/nmm (129) / materials id 27984](https://mdr.nims.go.jp/datasets/2b2d2cd8-8462-4d93-82d1-3c32e3520639) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.046423360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.046423360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.745390310000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.176647139264243 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.823352860735757 ] mass: 140.907650 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.627197155039456 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.372802844960544 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.247131827550541, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.247131827550541, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.148249390182434 ] # c*unit_cell: lattice: - [ 4.046423360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.046423360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.745390310000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.176647139264243 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.823352860735757 ] mass: 140.907650 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.627197155039456 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.372802844960544 ] mass: 35.453000 reduced_to: 6supercell: lattice: - [ 12.139270080000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.139270080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.490780620000001 ] # c points: - symbol: Pr # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.088323569632121 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 17 coordinates: [ 0.333333333333333, 0.833333333333333, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 18 coordinates: [ 0.666666666666667, 0.833333333333333, 0.588323569632122 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - symbol: Pr # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.411676430367878 ] mass: 140.907650 reduced_to: 19 - 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symbol: Cl # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.686401422480272 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.686401422480272 ] mass: 35.453000 reduced_to: 91nac: born_effective_charge: - # 1 (Pr) - [ 4.220744480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.220744480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.614593980000000 ] - # 2 (Pr) - [ 4.220744480000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.220744480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.614593980000000 ] - # 3 (O) - [ -2.879354370000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.879354370000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.121931250000000 ] - # 4 (O) - [ -2.879354370000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.879354370000001, 0.000000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 13 pair_distance: 7.86599215 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 14 pair_distance: 8.84575460 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 ] - 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