# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/d71089a0-efd8-4b74-a781-b9a5b7180ca0/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 H4NCl / P-43m (215) / materials id 34337](https://mdr.nims.go.jp/datasets/a167b796-c899-48f8-998b-ba0bb975317a) ## Fulltext phonopy: version: "2.44.0" 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.774054050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.774054050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.774054050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 - symbol: H # 2 coordinates: [ 0.660308206840155, 0.660308206840155, 0.339691793159845 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.660308206840155, 0.339691793159845, 0.660308206840155 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.339691793159845, 0.660308206840155, 0.660308206840155 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.339691793159845, 0.339691793159845, 0.339691793159845 ] mass: 1.007940 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.264967058434153, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.264967058434153, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.264967058434153 ] # c*unit_cell: lattice: - [ 3.774054050000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.774054050000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.774054050000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.660308206840155, 0.660308206840155, 0.339691793159845 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.660308206840155, 0.339691793159845, 0.660308206840155 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.339691793159845, 0.660308206840155, 0.660308206840155 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.339691793159845, 0.339691793159845, 0.339691793159845 ] mass: 1.007940 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 6supercell: lattice: - [ 7.548108100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.548108100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.548108100000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 1 - symbol: H # 9 coordinates: [ 0.330154103420078, 0.330154103420078, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.830154103420077, 0.330154103420078, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.330154103420078, 0.830154103420077, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.830154103420077, 0.830154103420077, 0.169845896579922 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.330154103420078, 0.330154103420078, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.830154103420077, 0.330154103420078, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 15 coordinates: [ 0.330154103420078, 0.830154103420077, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.830154103420077, 0.830154103420077, 0.669845896579923 ] mass: 1.007940 reduced_to: 9 - symbol: H # 17 coordinates: [ 0.330154103420078, 0.169845896579922, 0.330154103420078 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.830154103420077, 0.169845896579922, 0.330154103420078 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.330154103420078, 0.669845896579923, 0.330154103420078 ] mass: 1.007940 reduced_to: 17 - symbol: H # 20 coordinates: [ 0.830154103420077, 0.669845896579923, 0.330154103420078 ] mass: 1.007940 reduced_to: 17 - symbol: H # 21 coordinates: [ 0.330154103420078, 0.169845896579922, 0.830154103420077 ] mass: 1.007940 reduced_to: 17 - symbol: H # 22 coordinates: [ 0.830154103420077, 0.169845896579922, 0.830154103420077 ] mass: 1.007940 reduced_to: 17 - symbol: H # 23 coordinates: [ 0.330154103420078, 0.669845896579923, 0.830154103420077 ] mass: 1.007940 reduced_to: 17 - symbol: H # 24 coordinates: [ 0.830154103420077, 0.669845896579923, 0.830154103420077 ] mass: 1.007940 reduced_to: 17 - symbol: H # 25 coordinates: [ 0.169845896579922, 0.330154103420078, 0.330154103420078 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.669845896579923, 0.330154103420078, 0.330154103420078 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.169845896579922, 0.830154103420077, 0.330154103420078 ] mass: 1.007940 reduced_to: 25 - symbol: H # 28 coordinates: [ 0.669845896579923, 0.830154103420077, 0.330154103420078 ] mass: 1.007940 reduced_to: 25 - symbol: H # 29 coordinates: [ 0.169845896579922, 0.330154103420078, 0.830154103420077 ] mass: 1.007940 reduced_to: 25 - symbol: H # 30 coordinates: [ 0.669845896579923, 0.330154103420078, 0.830154103420077 ] mass: 1.007940 reduced_to: 25 - symbol: H # 31 coordinates: [ 0.169845896579922, 0.830154103420077, 0.830154103420077 ] mass: 1.007940 reduced_to: 25 - symbol: H # 32 coordinates: [ 0.669845896579923, 0.830154103420077, 0.830154103420077 ] mass: 1.007940 reduced_to: 25 - symbol: H # 33 coordinates: [ 0.169845896579922, 0.169845896579922, 0.169845896579922 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.669845896579923, 0.169845896579922, 0.169845896579922 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.169845896579922, 0.669845896579923, 0.169845896579922 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.669845896579923, 0.669845896579923, 0.169845896579922 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.169845896579922, 0.169845896579922, 0.669845896579923 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.669845896579923, 0.169845896579922, 0.669845896579923 ] mass: 1.007940 reduced_to: 33 - symbol: H # 39 coordinates: [ 0.169845896579922, 0.669845896579923, 0.669845896579923 ] mass: 1.007940 reduced_to: 33 - symbol: H # 40 coordinates: [ 0.669845896579923, 0.669845896579923, 0.669845896579923 ] mass: 1.007940 reduced_to: 33 - symbol: N # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 41nac: born_effective_charge: - # 1 (Cl) - [ -1.271824596666666, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.271824596666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.271824596666666 ] - # 2 (H) - [ 0.557016383333333, 0.289049490000000, -0.289049490000000 ] - [ 0.289049490000000, 0.557016383333333, -0.289049490000000 ] - [ -0.289049490000000, -0.289049490000000, 0.557016383333333 ] - # 3 (H) - [ 0.557016383333333, -0.289049490000000, 0.289049490000000 ] - [ -0.289049490000000, 0.557016383333333, -0.289049490000000 ] - [ 0.289049490000000, -0.289049490000000, 0.557016383333333 ] - # 4 (H) - [ 0.557016383333333, -0.289049490000000, -0.289049490000000 ] - [ -0.289049490000000, 0.557016383333333, 0.289049490000000 ] - [ -0.289049490000000, 0.289049490000000, 0.557016383333333 ] - # 5 (H) - [ 0.557016383333333, 0.289049490000000, 0.289049490000000 ] - [ 0.289049490000000, 0.557016383333333, 0.289049490000000 ] - [ 0.289049490000000, 0.289049490000000, 0.557016383333333 ] - # 6 (N) - [ -0.956240936666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956240936666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.956240936666667 ] dielectric_constant: - [ 2.972650180000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.972650180000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.972650180000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0014379957465442, -0.0088404015935018, -0.0044474113705089 ] - [ 0.0007698434982398, -0.0075304168596777, -0.0065345361662248 ] - 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