# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/80122572-e742-4f06-9fc2-791220eec3af/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 CaAlB3O7 / Cmme (67) / materials id 556532](https://mdr.nims.go.jp/datasets/938f0e7b-6486-494c-b1c2-64359968a6a7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmme" number: 67 Hall_symbol: "-C 2a 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.973211024999999, -5.863390954999999, 0.000000000000000 ] # a - 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symbol: O # 96 coordinates: [ 0.000000000000000, 0.631932322575153, 0.611595771932845 ] mass: 15.999400 reduced_to: 67nac: born_effective_charge: - # 1 (Ca) - [ 2.804001290833333, 0.000000000000000, -0.118627870000000 ] - [ 0.000000000000000, 2.639459279166666, 0.000000000000000 ] - [ -0.053548570000000, 0.000000000000000, 2.340211700833333 ] - # 2 (Ca) - [ 2.804001290833333, 0.000000000000000, 0.118627870000000 ] - [ 0.000000000000000, 2.639459279166666, 0.000000000000000 ] - [ 0.053548570000000, 0.000000000000000, 2.340211700833333 ] - # 3 (Al) - [ 2.570778180833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.789785679166667, -0.086281370000000 ] - [ 0.000000000000000, -0.041368690000000, 3.474069500833332 ] - # 4 (Al) - [ 2.570778180833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.789785679166667, 0.086281370000000 ] - [ 0.000000000000000, 0.041368690000000, 3.474069500833332 ] - # 5 (B) - [ 2.040035910833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.634090599166666, -0.035833800000000 ] - [ 0.000000000000000, -0.007989940000000, 2.411136430833333 ] - # 6 (B) - [ 2.040035910833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.634090599166666, 0.035833800000000 ] - [ 0.000000000000000, 0.007989940000000, 2.411136430833333 ] - # 7 (B) - [ 2.730249340833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.256648309166666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.100843400833333 ] - # 8 (B) - [ 2.040035910833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.634090599166666, 0.035833800000000 ] - [ 0.000000000000000, 0.007989940000000, 2.411136430833333 ] - # 9 (B) - [ 2.040035910833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.634090599166666, -0.035833800000000 ] - [ 0.000000000000000, -0.007989940000000, 2.411136430833333 ] - # 10 (B) - [ 2.730249340833333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.256648309166666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.100843400833333 ] - # 11 (O) - [ -1.407222439166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.640568650833334, 0.121013320000000 ] - [ 0.000000000000000, 0.108927340000000, -2.319018139166667 ] - # 12 (O) - [ -1.407222439166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.640568650833334, -0.121013320000000 ] - [ 0.000000000000000, -0.108927340000000, -2.319018139166667 ] - # 13 (O) - [ -2.007562849166667, -0.399513940000000, -0.118208490000000 ] - [ -0.399653710000000, -1.739645190833335, -0.045167090000000 ] - [ -0.091189170000000, -0.107417210000000, -1.661366489166667 ] - # 14 (O) - [ -2.007562849166667, 0.399513940000000, 0.118208490000000 ] - [ 0.399653710000000, -1.739645190833335, -0.045167090000000 ] - [ 0.091189170000000, -0.107417210000000, -1.661366489166667 ] - # 15 (O) - [ -2.007562849166667, -0.399513940000000, 0.118208490000000 ] - [ -0.399653710000000, -1.739645190833335, 0.045167090000000 ] - [ 0.091189170000000, 0.107417210000000, -1.661366489166667 ] - # 16 (O) - [ -2.007562849166667, -0.399513940000000, -0.118208490000000 ] - [ -0.399653710000000, -1.739645190833335, -0.045167090000000 ] - [ -0.091189170000000, -0.107417210000000, -1.661366489166667 ] - # 17 (O) - [ -2.007562849166667, 0.399513940000000, -0.118208490000000 ] - [ 0.399653710000000, -1.739645190833335, 0.045167090000000 ] - [ -0.091189170000000, 0.107417210000000, -1.661366489166667 ] - # 18 (O) - [ -1.407222439166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.640568650833334, 0.121013320000000 ] - [ 0.000000000000000, 0.108927340000000, -2.319018139166667 ] - # 19 (O) - [ -2.007562849166667, 0.399513940000000, 0.118208490000000 ] - [ 0.399653710000000, -1.739645190833335, -0.045167090000000 ] - [ 0.091189170000000, -0.107417210000000, -1.661366489166667 ] - # 20 (O) - [ -1.340404359166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.714356400833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453895229166667 ] - # 21 (O) - [ -1.340404359166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.714356400833334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.453895229166667 ] - # 22 (O) - [ -2.007562849166667, -0.399513940000000, 0.118208490000000 ] - [ -0.399653710000000, -1.739645190833335, 0.045167090000000 ] - [ 0.091189170000000, 0.107417210000000, -1.661366489166667 ] - # 23 (O) - [ -2.007562849166667, 0.399513940000000, -0.118208490000000 ] - [ 0.399653710000000, -1.739645190833335, 0.045167090000000 ] - [ -0.091189170000000, 0.107417210000000, -1.661366489166667 ] - # 24 (O) - [ -1.407222439166667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.640568650833334, -0.121013320000000 ] - [ 0.000000000000000, -0.108927340000000, -2.319018139166667 ] dielectric_constant: - [ 3.186761870000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.208933170000001, 0.000000000000000 ] - 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atom: 28 pair_distance: 3.65803300 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: [ 141, 142, 143, 144, 145, 146 ] - atom: 29 pair_distance: 5.34011021 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 30 pair_distance: 5.49182760 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 213, 214, 215, 216, 217, 218 ] - atom: 49 pair_distance: 4.86184362 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: [ 219, 220, 221, 222, 223, 224 ] - atom: 50 pair_distance: 3.99479774 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: [ 225, 226, 227, 228, 229, 230 ] - 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atom: 11 pair_distance: 5.14051246 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15407, 15408, 15409, 15410 ] - atom: 12 pair_distance: 5.74979636 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15411, 15412, 15413, 15414 ] - atom: 17 pair_distance: 1.44528117 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15415, 15416, 15417, 15418 ] - atom: 18 pair_distance: 4.03018725 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15419, 15420, 15421, 15422 ] - atom: 19 pair_distance: 4.63305348 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15423, 15424, 15425, 15426 ] - atom: 20 pair_distance: 5.68612078 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15427, 15428, 15429, 15430 ] - atom: 21 pair_distance: 3.62164905 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: [ 15431, 15432, 15433, 15434, 15435, 15436 ] - atom: 22 pair_distance: 5.06226433 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: [ 15437, 15438, 15439, 15440, 15441, 15442 ] - atom: 29 pair_distance: 6.05656963 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15443, 15444, 15445, 15446 ] - atom: 30 pair_distance: 7.12990935 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15447, 15448, 15449, 15450 ] - atom: 31 pair_distance: 4.29474076 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15451, 15452, 15453, 15454 ] - atom: 32 pair_distance: 5.41401728 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15455, 15456, 15457, 15458 ] - atom: 41 pair_distance: 4.50168421 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15459, 15460, 15461, 15462 ] - atom: 42 pair_distance: 5.95371007 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15463, 15464, 15465, 15466 ] - atom: 43 pair_distance: 2.40740057 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15467, 15468, 15469, 15470 ] - atom: 44 pair_distance: 2.77605852 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15471, 15472, 15473, 15474 ] - atom: 45 pair_distance: 4.29041478 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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[ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15513, 15514 ] - atom: 61 pair_distance: 6.05631583 displacements: - [ 0.0047724329664505, 0.0070428276053699, 0.0052557076499532 ] - [ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15515, 15516 ] - atom: 62 pair_distance: 6.52333120 displacements: - [ 0.0047724329664505, 0.0070428276053699, 0.0052557076499532 ] - [ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15517, 15518 ] - atom: 63 pair_distance: 4.71788652 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: [ 15519, 15520, 15521, 15522, 15523, 15524 ] - atom: 64 pair_distance: 6.35295968 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: [ 15525, 15526, 15527, 15528, 15529, 15530 ] - atom: 69 pair_distance: 4.23185240 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 15531, 15532, 15533, 15534 ] - atom: 70 pair_distance: 5.75239756 displacements: - [ 0.0056096780462719, 0.0082783761823908, 0.0000000000000000 ] - [ -0.0056096780462719, -0.0082783761823908, 0.0000000000000000 ] - 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[ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15547, 15548 ] - atom: 88 pair_distance: 8.32533647 displacements: - [ 0.0047724329664505, 0.0070428276053699, 0.0052557076499532 ] - [ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15549, 15550 ] - atom: 89 pair_distance: 4.25276543 displacements: - [ 0.0047724329664505, 0.0070428276053699, 0.0052557076499532 ] - [ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15551, 15552 ] - atom: 90 pair_distance: 4.89498747 displacements: - [ 0.0047724329664505, 0.0070428276053699, 0.0052557076499532 ] - [ -0.0047724329664505, -0.0070428276053699, -0.0052557076499532 ] displacement_ids: [ 15553, 15554 ]displacement_pair_info: number_of_singles: 42 number_of_pairs: 15512 duplicated_supercell_ids: # 0 means perfect supercell - [ 1835, 75 ] - [ 2123, 76 ] - [ 2411, 77 ] - [ 2747, 78 ] - [ 3083, 79 ] - [ 3419, 80 ] - [ 1836, 379 ] - [ 2124, 380 ] - 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