# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/de524980-7ab0-43c8-8dab-607af73c65f7/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 Li3As / P6_3/mmc (194) / materials id 757](https://mdr.nims.go.jp/datasets/5ef6a150-34d3-4075-ad57-86fff50a772a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"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: - [ 4.325041113990084, 0.000000000000000, 0.000000000000000 ] # a - [ -2.162520556995042, 3.745595477127559, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.717364440000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.415261003119333 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.915261003119333 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.666666666666667, 0.333333333333333, 0.584738996880667 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.084738996880667 ] mass: 6.941000 - symbol: As # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.231211674905316, 0.133490122746368, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.266980245492737, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.129577915851283 ] # c*unit_cell: lattice: - [ 4.325041113990084, 0.000000000000000, 0.000000000000000 ] # a - [ -2.162520556995042, 3.745595477127559, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.717364440000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.415261003119333 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.915261003119333 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.666666666666667, 0.333333333333333, 0.584738996880667 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.333333333333333, 0.666666666666667, 0.084738996880667 ] mass: 6.941000 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 74.921600 reduced_to: 8supercell: lattice: - [ 12.975123341970251, 0.000000000000000, 0.000000000000000 ] # a - [ -6.487561670985126, 11.236786431382678, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.434728880000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - 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symbol: Li # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.125000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.625000000000000 ] mass: 6.941000 reduced_to: 19 - 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symbol: Li # 41 coordinates: [ 0.444444444444444, 0.555555555555556, 0.207630501559667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.777777777777778, 0.555555555555556, 0.207630501559667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.111111111111111, 0.888888888888889, 0.207630501559667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.444444444444444, 0.888888888888889, 0.207630501559667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.777777777777778, 0.888888888888889, 0.207630501559667 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.111111111111111, 0.222222222222222, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.444444444444444, 0.222222222222222, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.777777777777778, 0.222222222222222, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 49 coordinates: [ 0.111111111111111, 0.555555555555556, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 50 coordinates: [ 0.444444444444444, 0.555555555555556, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 51 coordinates: [ 0.777777777777778, 0.555555555555556, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 52 coordinates: [ 0.111111111111111, 0.888888888888889, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 53 coordinates: [ 0.444444444444444, 0.888888888888889, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 54 coordinates: [ 0.777777777777778, 0.888888888888889, 0.707630501559666 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 55 coordinates: [ 0.222222222222222, 0.111111111111111, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.555555555555556, 0.111111111111111, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.888888888888889, 0.111111111111111, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.222222222222222, 0.444444444444444, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.555555555555556, 0.444444444444444, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.888888888888889, 0.444444444444444, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.222222222222222, 0.777777777777778, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 62 coordinates: [ 0.555555555555556, 0.777777777777778, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 63 coordinates: [ 0.888888888888889, 0.777777777777778, 0.457630501559667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 64 coordinates: [ 0.222222222222222, 0.111111111111111, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 65 coordinates: [ 0.555555555555556, 0.111111111111111, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 66 coordinates: [ 0.888888888888889, 0.111111111111111, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 67 coordinates: [ 0.222222222222222, 0.444444444444444, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 68 coordinates: [ 0.555555555555556, 0.444444444444444, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 69 coordinates: [ 0.888888888888889, 0.444444444444444, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 70 coordinates: [ 0.222222222222222, 0.777777777777778, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 71 coordinates: [ 0.555555555555556, 0.777777777777778, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 72 coordinates: [ 0.888888888888889, 0.777777777777778, 0.957630501559666 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 73 coordinates: [ 0.222222222222222, 0.111111111111111, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 74 coordinates: [ 0.555555555555556, 0.111111111111111, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 75 coordinates: [ 0.888888888888889, 0.111111111111111, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 76 coordinates: [ 0.222222222222222, 0.444444444444444, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 77 coordinates: [ 0.555555555555556, 0.444444444444444, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 78 coordinates: [ 0.888888888888889, 0.444444444444444, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 79 coordinates: [ 0.222222222222222, 0.777777777777778, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 80 coordinates: [ 0.555555555555556, 0.777777777777778, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 81 coordinates: [ 0.888888888888889, 0.777777777777778, 0.292369498440333 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 82 coordinates: [ 0.222222222222222, 0.111111111111111, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 83 coordinates: [ 0.555555555555556, 0.111111111111111, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 84 coordinates: [ 0.888888888888889, 0.111111111111111, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 85 coordinates: [ 0.222222222222222, 0.444444444444444, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 86 coordinates: [ 0.555555555555556, 0.444444444444444, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 87 coordinates: [ 0.888888888888889, 0.444444444444444, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 88 coordinates: [ 0.222222222222222, 0.777777777777778, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 89 coordinates: [ 0.555555555555556, 0.777777777777778, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 90 coordinates: [ 0.888888888888889, 0.777777777777778, 0.792369498440334 ] mass: 6.941000 reduced_to: 73 - symbol: Li # 91 coordinates: [ 0.111111111111111, 0.222222222222222, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 92 coordinates: [ 0.444444444444444, 0.222222222222222, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 93 coordinates: [ 0.777777777777778, 0.222222222222222, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 94 coordinates: [ 0.111111111111111, 0.555555555555556, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 95 coordinates: [ 0.444444444444444, 0.555555555555556, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 96 coordinates: [ 0.777777777777778, 0.555555555555556, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 97 coordinates: [ 0.111111111111111, 0.888888888888889, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 98 coordinates: [ 0.444444444444444, 0.888888888888889, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 99 coordinates: [ 0.777777777777778, 0.888888888888889, 0.042369498440333 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 100 coordinates: [ 0.111111111111111, 0.222222222222222, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 101 coordinates: [ 0.444444444444444, 0.222222222222222, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 102 coordinates: [ 0.777777777777778, 0.222222222222222, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 103 coordinates: [ 0.111111111111111, 0.555555555555556, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 104 coordinates: [ 0.444444444444444, 0.555555555555556, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 105 coordinates: [ 0.777777777777778, 0.555555555555556, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 106 coordinates: [ 0.111111111111111, 0.888888888888889, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 107 coordinates: [ 0.444444444444444, 0.888888888888889, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: Li # 108 coordinates: [ 0.777777777777778, 0.888888888888889, 0.542369498440334 ] mass: 6.941000 reduced_to: 91 - symbol: As # 109 coordinates: [ 0.111111111111111, 0.222222222222222, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 110 coordinates: [ 0.444444444444444, 0.222222222222222, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 111 coordinates: [ 0.777777777777778, 0.222222222222222, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 112 coordinates: [ 0.111111111111111, 0.555555555555556, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 113 coordinates: [ 0.444444444444444, 0.555555555555556, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 114 coordinates: [ 0.777777777777778, 0.555555555555556, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 115 coordinates: [ 0.111111111111111, 0.888888888888889, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 116 coordinates: [ 0.444444444444444, 0.888888888888889, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 117 coordinates: [ 0.777777777777778, 0.888888888888889, 0.375000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 118 coordinates: [ 0.111111111111111, 0.222222222222222, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 119 coordinates: [ 0.444444444444444, 0.222222222222222, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 120 coordinates: [ 0.777777777777778, 0.222222222222222, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 121 coordinates: [ 0.111111111111111, 0.555555555555556, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 122 coordinates: [ 0.444444444444444, 0.555555555555556, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 123 coordinates: [ 0.777777777777778, 0.555555555555556, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 124 coordinates: [ 0.111111111111111, 0.888888888888889, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 125 coordinates: [ 0.444444444444444, 0.888888888888889, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 126 coordinates: [ 0.777777777777778, 0.888888888888889, 0.875000000000000 ] mass: 74.921600 reduced_to: 109 - symbol: As # 127 coordinates: [ 0.222222222222222, 0.111111111111111, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 128 coordinates: [ 0.555555555555556, 0.111111111111111, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 129 coordinates: [ 0.888888888888889, 0.111111111111111, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 130 coordinates: [ 0.222222222222222, 0.444444444444444, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 131 coordinates: [ 0.555555555555556, 0.444444444444444, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 132 coordinates: [ 0.888888888888889, 0.444444444444444, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 133 coordinates: [ 0.222222222222222, 0.777777777777778, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 134 coordinates: [ 0.555555555555556, 0.777777777777778, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 135 coordinates: [ 0.888888888888889, 0.777777777777778, 0.125000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 136 coordinates: [ 0.222222222222222, 0.111111111111111, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 137 coordinates: [ 0.555555555555556, 0.111111111111111, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 138 coordinates: [ 0.888888888888889, 0.111111111111111, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 139 coordinates: [ 0.222222222222222, 0.444444444444444, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 140 coordinates: [ 0.555555555555556, 0.444444444444444, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 141 coordinates: [ 0.888888888888889, 0.444444444444444, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 142 coordinates: [ 0.222222222222222, 0.777777777777778, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 143 coordinates: [ 0.555555555555556, 0.777777777777778, 0.625000000000000 ] mass: 74.921600 reduced_to: 127 - symbol: As # 144 coordinates: [ 0.888888888888889, 0.777777777777778, 0.625000000000000 ] mass: 74.921600 reduced_to: 127nac: born_effective_charge: - # 1 (Li) - [ 1.011383342500001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.011383342500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.433765052500000 ] - # 2 (Li) - [ 1.011383342500001, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.011383342500001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.433765052500000 ] - 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