# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ca15a79f-4b07-45f1-ba8d-b63d78913ece/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 SmIO / P4/nmm (129) / materials id 754217](https://mdr.nims.go.jp/datasets/8f91ab55-489f-459d-a40c-23cf03fcd1a4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.979237090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.979237090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.288866069999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122149369109418 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877850630890582 ] mass: 150.360000 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676554005272521 ] mass: 126.904470 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.323445994727479 ] mass: 126.904470 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.251304452934721, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251304452934721, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.107655766857235 ] # c*unit_cell: lattice: - [ 3.979237090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.979237090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.288866069999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.122149369109418 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.877850630890582 ] mass: 150.360000 reduced_to: 2 - symbol: I # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.676554005272521 ] mass: 126.904470 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.323445994727479 ] mass: 126.904470 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 6supercell: lattice: - [ 11.937711269999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.937711269999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.577732139999998 ] # c points: - symbol: Sm # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.061074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 10 coordinates: [ 0.000000000000000, 0.166666666666667, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 11 coordinates: [ 0.333333333333333, 0.166666666666667, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 12 coordinates: [ 0.666666666666667, 0.166666666666667, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 14 coordinates: [ 0.333333333333333, 0.500000000000000, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 15 coordinates: [ 0.666666666666667, 0.500000000000000, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 16 coordinates: [ 0.000000000000000, 0.833333333333333, 0.561074684554709 ] mass: 150.360000 reduced_to: 1 - 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symbol: O # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 91nac: born_effective_charge: - # 1 (Sm) - [ 4.436828849999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.436828849999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.929611593333333 ] - # 2 (Sm) - [ 4.436828849999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.436828849999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.929611593333333 ] - # 3 (I) - [ -1.486550120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.486550120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.763493566666667 ] - # 4 (I) - [ -1.486550120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.486550120000000, 0.000000000000000 ] - 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[ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 13 pair_distance: 10.10531349 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 14 pair_distance: 10.86055655 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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atom: 104 pair_distance: 12.55139467 displacements: - [ 0.0047555317907442, 0.0047555317907442, 0.0074006644819531 ] - [ -0.0047555317907442, -0.0047555317907442, -0.0074006644819531 ] displacement_ids: [ 3003, 3004 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 2992 duplicated_supercell_ids: # 0 means perfect supercell - [ 1901, 253 ] - [ 2261, 254 ] - [ 1902, 613 ] - [ 2262, 614 ] - [ 2623, 815 ] - [ 2815, 816 ] - [ 2624, 927 ] - [ 2816, 928 ] - [ 2021, 1197 ] - [ 2381, 1198 ] - [ 2022, 1557 ] - [ 2382, 1558 ] - [ 2687, 1759 ] - [ 2879, 1760 ] - [ 2688, 1871 ] - [ 2880, 1872 ]