# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/f8eb67dc-e21b-40c3-af7a-abb8365f43cb/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 SrNd2O4 / Fd-3m (227) / materials id 753418](https://mdr.nims.go.jp/datasets/fddd7531-f6d2-49ca-aebf-a2b30b0b2a94) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.889600395087432, 0.331198814737704, 0.889600395087432 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.360399604912568, 0.360399604912568, 0.918801185262296 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.889600395087432, 0.889600395087432, 0.331198814737704 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.360399604912568, 0.918801185262296, 0.360399604912568 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.360399604912568, 0.360399604912568, 0.360399604912568 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.918801185262296, 0.360399604912568, 0.360399604912568 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.099233351014633, 0.099233351014633, 0.099233351014633 ] # a* - [ 0.099233351014633, -0.099233351014633, 0.099233351014633 ] # b* - [ 0.099233351014633, 0.099233351014633, -0.099233351014633 ] # c*unit_cell: lattice: - [ 10.077257189999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.077257189999997, 0.000000000000000 ] # b - 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symbol: O # 54 coordinates: [ 0.639600395087432, 0.360399604912568, 0.639600395087432 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.860399604912568, 0.360399604912568, 0.860399604912568 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.360399604912568, 0.639600395087432, 0.639600395087432 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 10.077257189999997, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.077257189999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.077257189999997 ] # c points: - symbol: Sr # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 2 - 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symbol: O # 41 coordinates: [ 0.889600395087432, 0.110399604912568, 0.110399604912568 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.889600395087432, 0.389600395087432, 0.389600395087432 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.610399604912568, 0.389600395087432, 0.110399604912568 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.139600395087432, 0.139600395087432, 0.360399604912568 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.610399604912568, 0.110399604912568, 0.389600395087432 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.639600395087432, 0.860399604912568, 0.139600395087432 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.860399604912568, 0.860399604912568, 0.360399604912568 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.360399604912568, 0.139600395087432, 0.139600395087432 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.889600395087432, 0.610399604912568, 0.610399604912568 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.889600395087432, 0.889600395087432, 0.889600395087432 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.610399604912568, 0.889600395087432, 0.610399604912568 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.139600395087432, 0.639600395087432, 0.860399604912568 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.610399604912568, 0.610399604912568, 0.889600395087432 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.639600395087432, 0.360399604912568, 0.639600395087432 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.860399604912568, 0.360399604912568, 0.860399604912568 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.360399604912568, 0.639600395087432, 0.639600395087432 ] mass: 15.999400 reduced_to: 32nac: born_effective_charge: - # 1 (Sr) - [ 2.507817391428583, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.507817391428583, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.507817391428583 ] - # 2 (Sr) - [ 2.507817391428583, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.507817391428583, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.507817391428583 ] - # 3 (Nd) - [ 3.790269901428572, 0.700277389999997, -0.700277389999997 ] - [ 0.700277389999997, 3.790269901428572, -0.700277389999997 ] - [ -0.700277389999997, -0.700277389999997, 3.790269901428572 ] - # 4 (Nd) - [ 3.790269901428572, -0.700277389999997, 0.700277389999997 ] - [ -0.700277389999997, 3.790269901428572, -0.700277389999997 ] - [ 0.700277389999997, -0.700277389999997, 3.790269901428572 ] - # 5 (Nd) - [ 3.790269901428572, 0.700277389999997, 0.700277389999997 ] - [ 0.700277389999997, 3.790269901428572, 0.700277389999997 ] - [ 0.700277389999997, 0.700277389999997, 3.790269901428572 ] - # 6 (Nd) - [ 3.790269901428572, -0.700277389999997, -0.700277389999997 ] - [ -0.700277389999997, 3.790269901428572, 0.700277389999997 ] - [ -0.700277389999997, 0.700277389999997, 3.790269901428572 ] - # 7 (O) - [ -2.522089298571431, -0.064159730000000, -0.064159730000000 ] - [ -0.064159730000000, -2.522089298571431, 0.064159730000000 ] - [ -0.064159730000000, 0.064159730000000, -2.522089298571431 ] - # 8 (O) - [ -2.522089298571431, 0.064159730000000, 0.064159730000000 ] - [ 0.064159730000000, -2.522089298571431, 0.064159730000000 ] - [ 0.064159730000000, 0.064159730000000, -2.522089298571431 ] - # 9 (O) - [ -2.522089298571431, -0.064159730000000, 0.064159730000000 ] - [ -0.064159730000000, -2.522089298571431, -0.064159730000000 ] - [ 0.064159730000000, -0.064159730000000, -2.522089298571431 ] - # 10 (O) - [ -2.522089298571431, 0.064159730000000, -0.064159730000000 ] - [ 0.064159730000000, -2.522089298571431, -0.064159730000000 ] - [ -0.064159730000000, -0.064159730000000, -2.522089298571431 ] - # 11 (O) - [ -2.522089298571431, 0.064159730000000, -0.064159730000000 ] - [ 0.064159730000000, -2.522089298571431, -0.064159730000000 ] - [ -0.064159730000000, -0.064159730000000, -2.522089298571431 ] - 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