# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ff47ae5d-4134-41c3-a50b-ceab140907bf/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 Ar / Fm-3m (225) / materials id 23155](https://mdr.nims.go.jp/datasets/2d22d8eb-65b5-4f89-ba9b-8356138fe581) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 0.000000000000000, 2.811709859999999, 2.811709859999999 ] # a - [ 2.811709859999999, 0.000000000000000, 2.811709859999999 ] # b - [ 2.811709859999999, 2.811709859999999, 0.000000000000000 ] # c points: - symbol: Ar # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.948000 reciprocal_lattice: # without 2pi - [ -0.177827736464957, 0.177827736464957, 0.177827736464957 ] # a* - [ 0.177827736464957, -0.177827736464957, 0.177827736464957 ] # b* - [ 0.177827736464957, 0.177827736464957, -0.177827736464957 ] # c*unit_cell: lattice: - [ 5.623419719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.623419719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.623419719999999 ] # c points: - symbol: Ar # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1supercell: lattice: - [ 16.870259159999996, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.870259159999996, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.870259159999996 ] # c points: - symbol: Ar # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 39.948000 reduced_to: 1 - symbol: Ar # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 39.948000 reduced_to: 1nac: born_effective_charge: - # 1 (Ar) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] dielectric_constant: - [ 1.599712010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.599712010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.599712010000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - 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