# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bc3b13ac-5fbf-4bb3-89f7-f42d268b1e5a/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 NaBH4 / F-43m (216) / materials id 976181](https://mdr.nims.go.jp/datasets/840aec6f-c253-4e77-abf8-e974e9010f85) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"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: - [ 0.000000000000000, 2.977441215000001, 2.977441215000001 ] # a - [ 2.977441215000001, 0.000000000000000, 2.977441215000001 ] # b - [ 2.977441215000001, 2.977441215000001, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: B # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 - symbol: H # 3 coordinates: [ 0.619026479400773, 0.142920561797681, 0.619026479400773 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.619026479400773, 0.619026479400773, 0.619026479400773 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.619026479400773, 0.619026479400773, 0.142920561797681 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.142920561797681, 0.619026479400773, 0.619026479400773 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ -0.167929427953458, 0.167929427953458, 0.167929427953458 ] # a* - [ 0.167929427953458, -0.167929427953458, 0.167929427953458 ] # b* - [ 0.167929427953458, 0.167929427953458, -0.167929427953458 ] # c*unit_cell: lattice: - [ 5.954882430000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.954882430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.954882430000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.380973520599227, 0.119026479400773, 0.880973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.119026479400773, 0.119026479400773, 0.619026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.880973520599227, 0.880973520599227, 0.619026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.619026479400773, 0.880973520599227, 0.880973520599227 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.380973520599227, 0.619026479400773, 0.380973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.119026479400773, 0.619026479400773, 0.119026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.880973520599227, 0.380973520599227, 0.119026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 16 coordinates: [ 0.619026479400773, 0.380973520599227, 0.380973520599227 ] mass: 1.007940 reduced_to: 12 - symbol: H # 17 coordinates: [ 0.880973520599227, 0.119026479400773, 0.380973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.619026479400773, 0.119026479400773, 0.119026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.380973520599227, 0.880973520599227, 0.119026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.119026479400773, 0.880973520599227, 0.380973520599227 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.880973520599227, 0.619026479400773, 0.880973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.619026479400773, 0.619026479400773, 0.619026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.380973520599227, 0.380973520599227, 0.619026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.119026479400773, 0.380973520599227, 0.880973520599227 ] mass: 1.007940 reduced_to: 12supercell: lattice: - [ 5.954882430000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.954882430000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.954882430000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 10.811000 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.380973520599227, 0.119026479400773, 0.880973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.119026479400773, 0.119026479400773, 0.619026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.880973520599227, 0.880973520599227, 0.619026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.619026479400773, 0.880973520599227, 0.880973520599227 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.380973520599227, 0.619026479400773, 0.380973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 14 coordinates: [ 0.119026479400773, 0.619026479400773, 0.119026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 15 coordinates: [ 0.880973520599227, 0.380973520599227, 0.119026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 16 coordinates: [ 0.619026479400773, 0.380973520599227, 0.380973520599227 ] mass: 1.007940 reduced_to: 12 - symbol: H # 17 coordinates: [ 0.880973520599227, 0.119026479400773, 0.380973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.619026479400773, 0.119026479400773, 0.119026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.380973520599227, 0.880973520599227, 0.119026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.119026479400773, 0.880973520599227, 0.380973520599227 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.880973520599227, 0.619026479400773, 0.880973520599227 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.619026479400773, 0.619026479400773, 0.619026479400773 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.380973520599227, 0.380973520599227, 0.619026479400773 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.119026479400773, 0.380973520599227, 0.880973520599227 ] mass: 1.007940 reduced_to: 12nac: born_effective_charge: - # 1 (Na) - [ 1.102626119999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.102626119999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.102626119999998 ] - # 2 (B) - [ -0.002687760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.002687760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.002687760000000 ] - # 3 (H) - [ -0.274984590000000, 0.119445940000000, -0.119445940000000 ] - [ 0.119445940000000, -0.274984590000000, 0.119445940000000 ] - [ -0.119445940000000, 0.119445940000000, -0.274984590000000 ] - # 4 (H) - [ -0.274984590000000, -0.119445940000000, -0.119445940000000 ] - [ -0.119445940000000, -0.274984590000000, -0.119445940000000 ] - [ -0.119445940000000, -0.119445940000000, -0.274984590000000 ] - # 5 (H) - [ -0.274984590000000, -0.119445940000000, 0.119445940000000 ] - [ -0.119445940000000, -0.274984590000000, 0.119445940000000 ] - [ 0.119445940000000, 0.119445940000000, -0.274984590000000 ] - # 6 (H) - [ -0.274984590000000, 0.119445940000000, 0.119445940000000 ] - [ 0.119445940000000, -0.274984590000000, -0.119445940000000 ] - 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atom: 2 pair_distance: 5.15707946 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 93, 94 ] - atom: 3 pair_distance: 2.97744122 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 95, 96, 97 ] - atom: 5 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 98, 99 ] - atom: 6 pair_distance: 4.21073775 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 100, 101 ] - atom: 7 pair_distance: 4.21073775 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 11 pair_distance: 3.28571909 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 12 pair_distance: 1.22765802 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 13 pair_distance: 3.28571909 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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