# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6354e4e0-eb95-4528-bab9-eeb008a9da2f/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 Ca4Mg4Fe3H22 / P-43m (215) / materials id 644264](https://mdr.nims.go.jp/datasets/22726f9e-89e2-4f5a-9e86-f017a8b64589) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"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, 1 ]primitive_cell: lattice: - [ 6.586813400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586813400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586813400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.291020181399002, 0.291020181399002, 0.708979818600998 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.291020181399002, 0.708979818600998, 0.291020181399002 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.708979818600998, 0.291020181399002, 0.291020181399002 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.708979818600998, 0.708979818600998, 0.708979818600998 ] mass: 40.078000 - symbol: Mg # 5 coordinates: [ 0.786401721686727, 0.786401721686727, 0.213598278313273 ] mass: 24.305000 - symbol: Mg # 6 coordinates: [ 0.786401721686727, 0.213598278313273, 0.786401721686727 ] mass: 24.305000 - symbol: Mg # 7 coordinates: [ 0.213598278313273, 0.786401721686727, 0.786401721686727 ] mass: 24.305000 - symbol: Mg # 8 coordinates: [ 0.213598278313273, 0.213598278313273, 0.213598278313273 ] mass: 24.305000 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238192680213946 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.761807319786054, 0.000000000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.761807319786054, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.761807319786054, 0.500000000000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238192680213946 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.761807319786054, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761807319786054 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.238192680213946, 0.000000000000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.238192680213946, 0.500000000000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761807319786054 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.238192680213946, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.238192680213946, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262586479015675 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.737413520984325, 0.000000000000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.737413520984325, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737413520984325 ] mass: 1.007940 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.262586479015675, 0.000000000000000 ] mass: 1.007940 - symbol: H # 29 coordinates: [ 0.262586479015675, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 - symbol: H # 30 coordinates: [ 0.624327091343442, 0.624327091343442, 0.375672908656558 ] mass: 1.007940 - symbol: H # 31 coordinates: [ 0.624327091343442, 0.375672908656558, 0.624327091343442 ] mass: 1.007940 - symbol: H # 32 coordinates: [ 0.375672908656558, 0.624327091343442, 0.624327091343442 ] mass: 1.007940 - symbol: H # 33 coordinates: [ 0.375672908656558, 0.375672908656558, 0.375672908656558 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.151818480238107, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151818480238107, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151818480238107 ] # c*unit_cell: lattice: - [ 6.586813400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586813400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586813400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.291020181399002, 0.291020181399002, 0.708979818600998 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.291020181399002, 0.708979818600998, 0.291020181399002 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.708979818600998, 0.291020181399002, 0.291020181399002 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.708979818600998, 0.708979818600998, 0.708979818600998 ] mass: 40.078000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.786401721686727, 0.786401721686727, 0.213598278313273 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.786401721686727, 0.213598278313273, 0.786401721686727 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.213598278313273, 0.786401721686727, 0.786401721686727 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.213598278313273, 0.213598278313273, 0.213598278313273 ] mass: 24.305000 reduced_to: 8 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 9 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 10 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238192680213946 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.761807319786054, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.761807319786054, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.761807319786054, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238192680213946 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.761807319786054, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761807319786054 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.238192680213946, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.238192680213946, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761807319786054 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.238192680213946, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.238192680213946, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262586479015675 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.737413520984325, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.737413520984325, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737413520984325 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.262586479015675, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.262586479015675, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.624327091343442, 0.624327091343442, 0.375672908656558 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.624327091343442, 0.375672908656558, 0.624327091343442 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.375672908656558, 0.624327091343442, 0.624327091343442 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.375672908656558, 0.375672908656558, 0.375672908656558 ] mass: 1.007940 reduced_to: 33supercell: lattice: - [ 6.586813400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.586813400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.586813400000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.291020181399002, 0.291020181399002, 0.708979818600998 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.291020181399002, 0.708979818600998, 0.291020181399002 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.708979818600998, 0.291020181399002, 0.291020181399002 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.708979818600998, 0.708979818600998, 0.708979818600998 ] mass: 40.078000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.786401721686727, 0.786401721686727, 0.213598278313273 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.786401721686727, 0.213598278313273, 0.786401721686727 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.213598278313273, 0.786401721686727, 0.786401721686727 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.213598278313273, 0.213598278313273, 0.213598278313273 ] mass: 24.305000 reduced_to: 8 - symbol: Fe # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 55.845000 reduced_to: 9 - symbol: Fe # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 10 - symbol: Fe # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 55.845000 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.238192680213946 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.761807319786054, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.761807319786054, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.761807319786054, 0.500000000000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.238192680213946 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.761807319786054, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.761807319786054 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.238192680213946, 0.000000000000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.238192680213946, 0.500000000000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.500000000000000, 0.000000000000000, 0.761807319786054 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.238192680213946, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.238192680213946, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262586479015675 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.737413520984325, 0.000000000000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.737413520984325, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.737413520984325 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.262586479015675, 0.000000000000000 ] mass: 1.007940 reduced_to: 28 - symbol: H # 29 coordinates: [ 0.262586479015675, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.624327091343442, 0.624327091343442, 0.375672908656558 ] mass: 1.007940 reduced_to: 30 - symbol: H # 31 coordinates: [ 0.624327091343442, 0.375672908656558, 0.624327091343442 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.375672908656558, 0.624327091343442, 0.624327091343442 ] mass: 1.007940 reduced_to: 32 - symbol: H # 33 coordinates: [ 0.375672908656558, 0.375672908656558, 0.375672908656558 ] mass: 1.007940 reduced_to: 33nac: born_effective_charge: - # 1 (Ca) - [ 2.144171811212122, -0.014124040000000, 0.014124040000000 ] - [ -0.014124040000000, 2.144171811212122, 0.014124040000000 ] - [ 0.014124040000000, 0.014124040000000, 2.144171811212122 ] - # 2 (Ca) - [ 2.144171811212122, 0.014124040000000, -0.014124040000000 ] - [ 0.014124040000000, 2.144171811212122, 0.014124040000000 ] - [ -0.014124040000000, 0.014124040000000, 2.144171811212122 ] - # 3 (Ca) - [ 2.144171811212122, 0.014124040000000, 0.014124040000000 ] - [ 0.014124040000000, 2.144171811212122, -0.014124040000000 ] - [ 0.014124040000000, -0.014124040000000, 2.144171811212122 ] - # 4 (Ca) - [ 2.144171811212122, -0.014124040000000, -0.014124040000000 ] - [ -0.014124040000000, 2.144171811212122, -0.014124040000000 ] - [ -0.014124040000000, -0.014124040000000, 2.144171811212122 ] - # 5 (Mg) - [ 1.881207421212121, -0.265637390000000, 0.265637390000000 ] - [ -0.265637390000000, 1.881207421212121, 0.265637390000000 ] - [ 0.265637390000000, 0.265637390000000, 1.881207421212121 ] - # 6 (Mg) - [ 1.881207421212121, 0.265637390000000, -0.265637390000000 ] - [ 0.265637390000000, 1.881207421212121, 0.265637390000000 ] - [ -0.265637390000000, 0.265637390000000, 1.881207421212121 ] - # 7 (Mg) - [ 1.881207421212121, 0.265637390000000, 0.265637390000000 ] - [ 0.265637390000000, 1.881207421212121, -0.265637390000000 ] - [ 0.265637390000000, -0.265637390000000, 1.881207421212121 ] - # 8 (Mg) - [ 1.881207421212121, -0.265637390000000, -0.265637390000000 ] - [ -0.265637390000000, 1.881207421212121, -0.265637390000000 ] - [ -0.265637390000000, -0.265637390000000, 1.881207421212121 ] - # 9 (Fe) - [ -2.659494438787880, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.659494438787880, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.818569838787879 ] - # 10 (Fe) - [ -2.659494438787880, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.818569838787879, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.659494438787880 ] - # 11 (Fe) - [ -2.818569838787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.659494438787880, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.659494438787880 ] - # 12 (H) - [ 0.003639711212121, -0.063040740000000, 0.000000000000000 ] - [ -0.086372760000000, 0.032608111212121, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.789826728787879 ] - # 13 (H) - [ 0.032608111212121, 0.000000000000000, 0.086372760000000 ] - [ 0.000000000000000, -0.789826728787879, 0.000000000000000 ] - [ 0.063040740000000, 0.000000000000000, 0.003639711212121 ] - # 14 (H) - [ -0.789826728787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.003639711212121, 0.063040740000000 ] - [ 0.000000000000000, 0.086372760000000, 0.032608111212121 ] - # 15 (H) - [ 0.003639711212121, 0.000000000000000, 0.063040740000000 ] - [ 0.000000000000000, -0.789826728787879, 0.000000000000000 ] - [ 0.086372760000000, 0.000000000000000, 0.032608111212121 ] - # 16 (H) - [ 0.032608111212121, -0.086372760000000, 0.000000000000000 ] - [ -0.063040740000000, 0.003639711212121, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.789826728787879 ] - # 17 (H) - [ -0.789826728787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.032608111212121, 0.086372760000000 ] - [ 0.000000000000000, 0.063040740000000, 0.003639711212121 ] - # 18 (H) - [ 0.003639711212121, 0.063040740000000, 0.000000000000000 ] - [ 0.086372760000000, 0.032608111212121, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.789826728787879 ] - # 19 (H) - [ 0.032608111212121, 0.000000000000000, -0.086372760000000 ] - [ 0.000000000000000, -0.789826728787879, 0.000000000000000 ] - [ -0.063040740000000, 0.000000000000000, 0.003639711212121 ] - # 20 (H) - [ 0.003639711212121, 0.000000000000000, -0.063040740000000 ] - [ 0.000000000000000, -0.789826728787879, 0.000000000000000 ] - [ -0.086372760000000, 0.000000000000000, 0.032608111212121 ] - # 21 (H) - [ 0.032608111212121, 0.086372760000000, 0.000000000000000 ] - [ 0.063040740000000, 0.003639711212121, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.789826728787879 ] - # 22 (H) - [ -0.789826728787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.003639711212121, -0.063040740000000 ] - [ 0.000000000000000, -0.086372760000000, 0.032608111212121 ] - # 23 (H) - [ -0.789826728787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.032608111212121, -0.086372760000000 ] - [ 0.000000000000000, -0.063040740000000, 0.003639711212121 ] - # 24 (H) - [ 0.071026651212121, 0.012533430000000, 0.000000000000000 ] - [ 0.012533430000000, 0.071026651212121, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.809942158787879 ] - # 25 (H) - [ 0.071026651212121, 0.000000000000000, -0.012533430000000 ] - [ 0.000000000000000, -0.809942158787879, 0.000000000000000 ] - [ -0.012533430000000, 0.000000000000000, 0.071026651212121 ] - # 26 (H) - [ -0.809942158787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.071026651212121, -0.012533430000000 ] - [ 0.000000000000000, -0.012533430000000, 0.071026651212121 ] - # 27 (H) - [ 0.071026651212121, -0.012533430000000, 0.000000000000000 ] - [ -0.012533430000000, 0.071026651212121, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.809942158787879 ] - # 28 (H) - [ 0.071026651212121, 0.000000000000000, 0.012533430000000 ] - [ 0.000000000000000, -0.809942158787879, 0.000000000000000 ] - [ 0.012533430000000, 0.000000000000000, 0.071026651212121 ] - # 29 (H) - [ -0.809942158787879, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.071026651212121, 0.012533430000000 ] - [ 0.000000000000000, 0.012533430000000, 0.071026651212121 ] - # 30 (H) - [ -0.903466218787879, 0.029397260000000, -0.029397260000000 ] - [ 0.029397260000000, -0.903466218787879, -0.029397260000000 ] - [ -0.029397260000000, -0.029397260000000, -0.903466218787879 ] - # 31 (H) - [ -0.903466218787879, -0.029397260000000, 0.029397260000000 ] - [ -0.029397260000000, -0.903466218787879, -0.029397260000000 ] - [ 0.029397260000000, -0.029397260000000, -0.903466218787879 ] - # 32 (H) - [ -0.903466218787879, -0.029397260000000, -0.029397260000000 ] - [ -0.029397260000000, -0.903466218787879, 0.029397260000000 ] - [ -0.029397260000000, 0.029397260000000, -0.903466218787879 ] - # 33 (H) - [ -0.903466218787879, 0.029397260000000, 0.029397260000000 ] - [ 0.029397260000000, -0.903466218787879, 0.029397260000000 ] - [ 0.029397260000000, 0.029397260000000, -0.903466218787879 ] dielectric_constant: - [ 5.127067440000002, 0.000000000000000, 0.000000000000000 ] - 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