# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/61e488d7-c19f-4076-8608-89ee972dc326/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 Rb2SiAs2 / Ibam (72) / materials id 6960](https://mdr.nims.go.jp/datasets/6e1e7527-9fca-4b6e-b463-b1861ba6e79d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ -3.618533695000000, 6.903406065000000, 3.189021734999999 ] # a - [ 3.618533695000000, -6.903406065000000, 3.189021734999999 ] # b - [ 3.618533695000000, 6.903406065000000, -3.189021734999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: As # 3 coordinates: [ 0.401850660811914, 0.158311270444236, 0.560161931256150 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.598149339188086, 0.841688729555764, 0.439838068743850 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.901850660811914, 0.341688729555764, 0.243539390367678 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.098149339188086, 0.658311270444236, 0.756460609632322 ] mass: 74.921600 - symbol: Rb # 7 coordinates: [ 0.644003213082283, 0.336286483561155, 0.980289696643438 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.355996786917717, 0.663713516438845, 0.019710303356562 ] mass: 85.467800 - symbol: Rb # 9 coordinates: [ 0.855996786917717, 0.836286483561155, 0.692283270478872 ] mass: 85.467800 - symbol: Rb # 10 coordinates: [ 0.144003213082283, 0.163713516438845, 0.307716729521128 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.072428015285814, 0.156787893450968 ] # a* - [ 0.138177516680551, 0.000000000000000, 0.156787893450968 ] # b* - [ 0.138177516680551, 0.072428015285814, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.237067390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.806812130000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.378043469999999 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: As # 5 coordinates: [ 0.158311270444236, 0.401850660811914, 0.000000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.341688729555764, 0.098149339188086, 0.500000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.841688729555764, 0.401850660811914, 0.500000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.658311270444236, 0.098149339188086, 0.000000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.658311270444236, 0.901850660811914, 0.500000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 10 coordinates: [ 0.841688729555764, 0.598149339188086, 0.000000000000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 11 coordinates: [ 0.341688729555764, 0.901850660811914, 0.000000000000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 12 coordinates: [ 0.158311270444236, 0.598149339188086, 0.500000000000000 ] mass: 74.921600 reduced_to: 8 - symbol: Rb # 13 coordinates: [ 0.836286483561155, 0.144003213082283, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.663713516438845, 0.355996786917717, 0.000000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.336286483561155, 0.355996786917717, 0.500000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.163713516438845, 0.144003213082283, 0.000000000000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.336286483561155, 0.644003213082283, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.163713516438845, 0.855996786917717, 0.500000000000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 19 coordinates: [ 0.836286483561155, 0.855996786917717, 0.000000000000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 20 coordinates: [ 0.663713516438845, 0.644003213082283, 0.500000000000000 ] mass: 85.467800 reduced_to: 16supercell: lattice: - [ 14.474134780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.806812130000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.134130409999997 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.083333333333333 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.416666666666667 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.583333333333333 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916666666666667 ] mass: 28.085500 reduced_to: 7 - symbol: As # 25 coordinates: [ 0.079155635222118, 0.401850660811914, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.579155635222118, 0.401850660811914, 0.000000000000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.079155635222118, 0.401850660811914, 0.333333333333333 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.579155635222118, 0.401850660811914, 0.333333333333333 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.079155635222118, 0.401850660811914, 0.666666666666667 ] mass: 74.921600 reduced_to: 25 - symbol: As # 30 coordinates: [ 0.579155635222118, 0.401850660811914, 0.666666666666667 ] mass: 74.921600 reduced_to: 25 - symbol: As # 31 coordinates: [ 0.170844364777882, 0.098149339188086, 0.166666666666667 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.670844364777882, 0.098149339188086, 0.166666666666667 ] mass: 74.921600 reduced_to: 31 - symbol: As # 33 coordinates: [ 0.170844364777882, 0.098149339188086, 0.500000000000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 34 coordinates: [ 0.670844364777882, 0.098149339188086, 0.500000000000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 35 coordinates: [ 0.170844364777882, 0.098149339188086, 0.833333333333333 ] mass: 74.921600 reduced_to: 31 - symbol: As # 36 coordinates: [ 0.670844364777882, 0.098149339188086, 0.833333333333333 ] mass: 74.921600 reduced_to: 31 - symbol: As # 37 coordinates: [ 0.420844364777882, 0.401850660811914, 0.166666666666667 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.920844364777882, 0.401850660811914, 0.166666666666667 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.420844364777882, 0.401850660811914, 0.500000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.920844364777882, 0.401850660811914, 0.500000000000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.420844364777882, 0.401850660811914, 0.833333333333333 ] mass: 74.921600 reduced_to: 37 - symbol: As # 42 coordinates: [ 0.920844364777882, 0.401850660811914, 0.833333333333333 ] mass: 74.921600 reduced_to: 37 - symbol: As # 43 coordinates: [ 0.329155635222118, 0.098149339188086, 0.000000000000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.829155635222118, 0.098149339188086, 0.000000000000000 ] mass: 74.921600 reduced_to: 43 - 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symbol: Rb # 99 coordinates: [ 0.168143241780577, 0.644003213082283, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 100 coordinates: [ 0.668143241780577, 0.644003213082283, 0.333333333333333 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 101 coordinates: [ 0.168143241780577, 0.644003213082283, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 102 coordinates: [ 0.668143241780577, 0.644003213082283, 0.666666666666667 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 103 coordinates: [ 0.081856758219422, 0.855996786917717, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 104 coordinates: [ 0.581856758219423, 0.855996786917717, 0.166666666666667 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 105 coordinates: [ 0.081856758219422, 0.855996786917717, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 106 coordinates: [ 0.581856758219423, 0.855996786917717, 0.500000000000000 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 107 coordinates: [ 0.081856758219422, 0.855996786917717, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 108 coordinates: [ 0.581856758219423, 0.855996786917717, 0.833333333333333 ] mass: 85.467800 reduced_to: 79 - symbol: Rb # 109 coordinates: [ 0.418143241780577, 0.855996786917717, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 110 coordinates: [ 0.918143241780577, 0.855996786917717, 0.000000000000000 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 111 coordinates: [ 0.418143241780577, 0.855996786917717, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 112 coordinates: [ 0.918143241780577, 0.855996786917717, 0.333333333333333 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 113 coordinates: [ 0.418143241780577, 0.855996786917717, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 114 coordinates: [ 0.918143241780577, 0.855996786917717, 0.666666666666667 ] mass: 85.467800 reduced_to: 85 - symbol: Rb # 115 coordinates: [ 0.331856758219423, 0.644003213082283, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 116 coordinates: [ 0.831856758219423, 0.644003213082283, 0.166666666666667 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 117 coordinates: [ 0.331856758219423, 0.644003213082283, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 118 coordinates: [ 0.831856758219423, 0.644003213082283, 0.500000000000000 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 119 coordinates: [ 0.331856758219423, 0.644003213082283, 0.833333333333333 ] mass: 85.467800 reduced_to: 91 - symbol: Rb # 120 coordinates: [ 0.831856758219423, 0.644003213082283, 0.833333333333333 ] mass: 85.467800 reduced_to: 91nac: born_effective_charge: - # 1 (Si) - [ 0.374150028000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.685712931999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.009376111999999 ] - # 2 (Si) - [ 0.374150028000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.685712931999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.009376111999999 ] - # 3 (As) - [ -1.452161482000000, 0.436541000000000, 0.000000000000000 ] - [ 0.489424990000000, -1.521732278000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.269675077999999 ] - # 4 (As) - [ -1.452161482000000, 0.436541000000000, 0.000000000000000 ] - [ 0.489424990000000, -1.521732278000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.269675077999999 ] - # 5 (As) - [ -1.452161482000000, -0.436541000000000, 0.000000000000000 ] - [ -0.489424990000000, -1.521732278000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.269675077999999 ] - # 6 (As) - [ -1.452161482000000, -0.436541000000000, 0.000000000000000 ] - [ -0.489424990000000, -1.521732278000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.269675077999999 ] - # 7 (Rb) - [ 1.265086468000000, 0.323302690000000, 0.000000000000000 ] - [ 0.232158510000000, 1.178875812000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264987022000000 ] - # 8 (Rb) - [ 1.265086468000000, 0.323302690000000, 0.000000000000000 ] - [ 0.232158510000000, 1.178875812000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264987022000000 ] - 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