# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2a6928d3-10db-4ee0-8c7d-9fb8b98dfca8/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 Dy(ClO4)3 / P6_3/m (176) / materials id 768147](https://mdr.nims.go.jp/datasets/c3230202-1a90-4817-99bd-aa28acfd1c01) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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# 17 (O) - [ -1.091759901305799, -0.423613559909700, -0.630956758354826 ] - [ -0.414910238659706, -1.167251867444201, -0.775356941708632 ] - [ -0.650228354922440, -0.891403609258012, -2.190406847500000 ] - # 18 (O) - [ -1.091759901305799, -0.423613559909700, 0.630956758354826 ] - [ -0.414910238659706, -1.167251867444201, 0.775356941708632 ] - [ 0.650228354922440, 0.891403609258012, -2.190406847500000 ] - # 19 (O) - [ -0.650052859533103, -0.010198939651812, 0.000000000000000 ] - [ -0.070467168401813, -1.219577489216897, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.638207487500001 ] - # 20 (O) - [ -1.233024108316629, 1.001659879295594, 0.000000000000000 ] - [ 0.593414080545606, -2.013107900433371, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.756539407500001 ] - # 21 (O) - [ -1.233024108316629, 1.001659879295594, 0.000000000000000 ] - [ 0.593414080545606, -2.013107900433371, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.756539407500001 ] - # 22 (O) - [ -0.650052859533103, -0.010198939651812, 0.000000000000000 ] - [ -0.070467168401813, -1.219577489216897, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.638207487500001 ] - # 23 (O) - [ -1.091759901305799, -0.423613559909700, 0.630956758354826 ] - [ -0.414910238659706, -1.167251867444201, 0.775356941708632 ] - [ 0.650228354922440, 0.891403609258012, -2.190406847500000 ] - # 24 (O) - [ -1.091759901305799, -0.423613559909700, -0.630956758354826 ] - [ -0.414910238659706, -1.167251867444201, -0.775356941708632 ] - [ -0.650228354922440, -0.891403609258012, -2.190406847500000 ] - # 25 (O) - [ -1.112125781195378, -0.196310757305138, 0.000000000000000 ] - [ -0.256578986055141, -0.757504567554622, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.638207487500001 ] - # 26 (O) - [ -1.511470331529066, 0.172590308788605, -0.986957187697694 ] - [ 0.181293630038607, -0.747541437220934, 0.158746110570446 ] - [ -1.097092348103801, 0.117412468994788, -2.190406847500000 ] - # 27 (O) - [ -1.511470331529066, 0.172590308788605, 0.986957187697694 ] - [ 0.181293630038607, -0.747541437220934, -0.158746110570446 ] - [ 1.097092348103801, -0.117412468994788, -2.190406847500000 ] - # 28 (O) - [ -2.508774237472947, 0.143140599941497, 0.000000000000000 ] - [ -0.265105198808504, -0.737357771277053, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.756539407500001 ] - # 29 (O) - [ -0.785287420290135, 0.237968269246095, -0.356000429342868 ] - [ 0.246671590496099, -1.473724348459864, 0.934103052279079 ] - [ -0.446863993181361, 1.008816078252799, -2.190406847500000 ] - # 30 (O) - [ -0.785287420290135, 0.237968269246095, 0.356000429342868 ] - [ 0.246671590496099, -1.473724348459864, -0.934103052279079 ] - [ 0.446863993181361, -1.008816078252799, -2.190406847500000 ] - # 31 (O) - [ -1.127399667335425, -0.532431781112096, 0.000000000000000 ] - [ -0.940677579862107, -2.118732341414575, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.756539407500001 ] - # 32 (O) - [ -1.042266882396519, 0.296912040081949, 0.000000000000000 ] - [ 0.236643811331953, -0.827363466353481, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.638207487500001 ] dielectric_constant: - [ 2.672517570000000, 0.000000440000000, 0.000000000000000 ] - [ -0.000000440000000, 2.672517570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.867474540000000 ] 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: - [ 0.0063687152518834, 0.0000000000000000, 0.0077096994779581 ] - [ -0.0063687152518834, 0.0000000000000000, -0.0077096994779581 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 2 pair_distance: 5.59228672 displacements: - [ 0.0063687152518834, 0.0000000000000000, 0.0077096994779581 ] - 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atom: 39 pair_distance: 4.04015401 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 41 pair_distance: 2.47233941 displacements: - [ 0.0063687152518834, 0.0000000000000000, 0.0077096994779581 ] - [ -0.0063687152518834, 0.0000000000000000, -0.0077096994779581 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 42 pair_distance: 6.11442008 displacements: - [ 0.0063687152518834, 0.0000000000000000, 0.0077096994779581 ] - [ -0.0063687152518834, 0.0000000000000000, -0.0077096994779581 ] - 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