# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/15d4e746-7f86-4d39-aa05-30f198a88756/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 ErTa3O9 / P2_1/m (11) / materials id 756598](https://mdr.nims.go.jp/datasets/b3b0952d-5e7b-4ceb-8205-dc7722fabaa5) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.199783010010082, 0.000000000000000, 0.000000000000000 ] # a - 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[ 0.253201140769231, 0.000000000000000, 3.598655750769231 ] - # 2 (Er) - [ 4.903995619230770, 0.000000000000000, 0.516198589230769 ] - [ 0.000000000000000, 3.837000248461538, 0.000000000000000 ] - [ 0.253201140769231, 0.000000000000000, 3.598655750769231 ] - # 3 (Ta) - [ 7.411150469230770, 1.571201510000000, -0.982386900769231 ] - [ -1.737398680000000, 9.326154688461537, 0.347123520000000 ] - [ 1.759107740769231, 0.025269880000000, 7.965254630769230 ] - # 4 (Ta) - [ 7.411150469230770, -1.571201510000000, -0.982386900769231 ] - [ 1.737398680000000, 9.326154688461537, -0.347123520000000 ] - [ 1.759107740769231, -0.025269880000000, 7.965254630769230 ] - # 5 (Ta) - [ 6.254573809230770, -0.290731660000000, 0.468204909230769 ] - [ 1.143074050000000, 7.111074228461538, 0.413398170000000 ] - [ -0.600222369230769, 0.096799190000000, 6.652097280769230 ] - # 6 (Ta) - [ 6.254573809230770, 0.290731660000000, 0.468204909230769 ] - [ -1.143074050000000, 7.111074228461538, -0.413398170000000 ] - [ -0.600222369230769, -0.096799190000000, 6.652097280769230 ] - # 7 (Ta) - [ 6.254573809230770, -0.290731660000000, 0.468204909230769 ] - [ 1.143074050000000, 7.111074228461538, 0.413398170000000 ] - [ -0.600222369230769, 0.096799190000000, 6.652097280769230 ] - # 8 (Ta) - [ 6.254573809230770, 0.290731660000000, 0.468204909230769 ] - [ -1.143074050000000, 7.111074228461538, -0.413398170000000 ] - [ -0.600222369230769, -0.096799190000000, 6.652097280769230 ] - # 9 (O) - [ -1.413676010769231, 0.000000000000000, 0.235422369230769 ] - [ 0.000000000000000, -7.125666311538462, 0.000000000000000 ] - [ -0.140308389230769, 0.000000000000000, -1.354859029230769 ] - # 10 (O) - [ -3.549557630769230, 0.279543790000000, 1.685131169230769 ] - [ 0.490856880000000, -1.728209431538462, 0.356000850000000 ] - [ 1.475640600769231, 0.368925460000000, -3.390811899230769 ] - # 11 (O) - [ -3.549557630769230, -0.279543790000000, 1.685131169230769 ] - [ -0.490856880000000, -1.728209431538462, -0.356000850000000 ] - [ 1.475640600769231, -0.368925460000000, -3.390811899230769 ] - # 12 (O) - [ -2.786306480769230, 0.289912940000000, 0.357416729230769 ] - [ 0.304665460000000, -2.057962441538462, -0.314028410000000 ] - [ 0.720812110769231, -0.238978010000000, -3.246532999230769 ] - # 13 (O) - [ -2.786306480769230, -0.289912940000000, 0.357416729230769 ] - [ -0.304665460000000, -2.057962441538462, 0.314028410000000 ] - [ 0.720812110769231, 0.238978010000000, -3.246532999230769 ] - # 14 (O) - [ -1.797143810769230, 0.000000000000000, -0.540172390769231 ] - [ 0.000000000000000, -5.071201481538462, 0.000000000000000 ] - [ -0.545831999230769, 0.000000000000000, -1.777745809230769 ] - # 15 (O) - [ -3.465973750769230, -0.114497140000000, -2.275583020769231 ] - [ 0.007849350000000, -1.233826431538461, 0.118736340000000 ] - [ -2.508789699230769, 0.085695850000000, -3.570775249230769 ] - # 16 (O) - [ -3.465973750769230, 0.114497140000000, -2.275583020769231 ] - [ -0.007849350000000, -1.233826431538461, -0.118736340000000 ] - [ -2.508789699230769, -0.085695850000000, -3.570775249230769 ] - # 17 (O) - [ -2.009798160769230, 0.000000000000000, 0.300598759230769 ] - [ 0.000000000000000, -5.148438991538462, 0.000000000000000 ] - [ 0.498950220769231, 0.000000000000000, -1.319259809230769 ] - # 18 (O) - [ -2.009798160769230, 0.000000000000000, 0.300598759230769 ] - [ 0.000000000000000, -5.148438991538462, 0.000000000000000 ] - [ 0.498950220769231, 0.000000000000000, -1.319259809230769 ] - # 19 (O) - [ -3.465973750769230, -0.114497140000000, -2.275583020769231 ] - [ 0.007849350000000, -1.233826431538461, 0.118736340000000 ] - [ -2.508789699230769, 0.085695850000000, -3.570775249230769 ] - # 20 (O) - [ -3.465973750769230, 0.114497140000000, -2.275583020769231 ] - [ -0.007849350000000, -1.233826431538461, -0.118736340000000 ] - [ -2.508789699230769, -0.085695850000000, -3.570775249230769 ] - # 21 (O) - [ -1.797143810769230, 0.000000000000000, -0.540172390769231 ] - [ 0.000000000000000, -5.071201481538462, 0.000000000000000 ] - [ -0.545831999230769, 0.000000000000000, -1.777745809230769 ] - 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atom: 93 pair_distance: 2.79064501 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 ] - [ -0.0004397456429021, 0.0000000000000000, 0.0099903265096567 ] - [ 0.0004397456429021, 0.0000000000000000, -0.0099903265096567 ] displacement_ids: [ 28979, 28980, 28981, 28982, 28983, 28984 ] - atom: 94 pair_distance: 3.28354987 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 ] - [ -0.0004397456429021, 0.0000000000000000, 0.0099903265096567 ] - [ 0.0004397456429021, 0.0000000000000000, -0.0099903265096567 ] displacement_ids: [ 28985, 28986, 28987, 28988, 28989, 28990 ] - atom: 95 pair_distance: 6.53750372 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 ] - [ -0.0004397456429021, 0.0000000000000000, 0.0099903265096567 ] - [ 0.0004397456429021, 0.0000000000000000, -0.0099903265096567 ] displacement_ids: [ 28991, 28992, 28993, 28994, 28995, 28996 ] - atom: 96 pair_distance: 6.76261451 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 ] - [ -0.0004397456429021, 0.0000000000000000, 0.0099903265096567 ] - [ 0.0004397456429021, 0.0000000000000000, -0.0099903265096567 ] displacement_ids: [ 28997, 28998, 28999, 29000, 29001, 29002 ] - atom: 101 pair_distance: 5.10473088 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 ] - [ -0.0004397456429021, 0.0000000000000000, 0.0099903265096567 ] - [ 0.0004397456429021, 0.0000000000000000, -0.0099903265096567 ] displacement_ids: [ 29003, 29004, 29005, 29006, 29007, 29008 ] - atom: 102 pair_distance: 5.12319820 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 ] - [ -0.0004397456429021, 0.0000000000000000, 0.0099903265096567 ] - [ 0.0004397456429021, 0.0000000000000000, -0.0099903265096567 ] displacement_ids: [ 29009, 29010, 29011, 29012, 29013, 29014 ]displacement_pair_info: number_of_singles: 54 number_of_pairs: 28960 duplicated_supercell_ids: # 0 means perfect supercell - 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