# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/215e2fcb-da8f-4ee6-9e28-032aa68856ac/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 Li2GePbS4 / I-42m (121) / materials id 19896](https://mdr.nims.go.jp/datasets/e5d9fced-8b46-401d-8638-483bfe13c3f5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.000000000000000, 0.153814113656368, 0.130467424820961 ] # a* - [ 0.153814113656368, 0.000000000000000, 0.130467424820961 ] # b* - [ 0.153814113656368, 0.153814113656368, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.501353979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.501353979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.664748510000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.198079545553718, 0.801920454446282, 0.665411910480573 ] mass: 32.065000 reduced_to: 5 - 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symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 15supercell: lattice: - [ 13.002707959999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.002707959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.329497020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - 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symbol: S # 96 coordinates: [ 0.650960227223141, 0.849039772776859, 0.582705955240286 ] mass: 32.065000 reduced_to: 57 - symbol: Ge # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Pb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113nac: born_effective_charge: - # 1 (Li) - [ 1.184871770000001, 0.191962400000000, 0.000000000000000 ] - [ -0.191962400000000, 1.184871770000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.722006438750000 ] - # 2 (Li) - [ 1.184871770000001, -0.191962400000000, 0.000000000000000 ] - [ 0.191962400000000, 1.184871770000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.722006438750000 ] - # 3 (S) - [ -2.371839350000001, 0.950793210000000, 0.291305740000000 ] - [ 0.950793210000000, -2.371839350000001, -0.291305740000000 ] - [ 0.191687790000000, -0.191687790000000, -2.307568871250000 ] - # 4 (S) - [ -2.371839350000001, -0.950793210000000, 0.291305740000000 ] - [ -0.950793210000000, -2.371839350000001, 0.291305740000000 ] - [ 0.191687790000000, 0.191687790000000, -2.307568871250000 ] - # 5 (S) - [ -2.371839350000001, -0.950793210000000, -0.291305740000000 ] - [ -0.950793210000000, -2.371839350000001, -0.291305740000000 ] - [ -0.191687790000000, -0.191687790000000, -2.307568871250000 ] - # 6 (S) - [ -2.371839350000001, 0.950793210000000, -0.291305740000000 ] - [ 0.950793210000000, -2.371839350000001, 0.291305740000000 ] - [ -0.191687790000000, 0.191687790000000, -2.307568871250000 ] - # 7 (Ge) - [ 2.863468630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.863468630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.056936628750001 ] - # 8 (Pb) - [ 4.254145230000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.254145230000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.729325978749999 ] dielectric_constant: - [ 7.794635850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.794635850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.022599870000001 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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