# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/27498d32-5e4e-4e61-aafa-8ed67d0946ab/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 LiBiS2 / I4_1/amd (141) / materials id 33526](https://mdr.nims.go.jp/datasets/1348bf59-0c74-465b-9a67-cebd91d86dc3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.767797020000001, 2.767797020000001, 5.495922420000000 ] # a - [ 2.767797020000001, -2.767797020000001, 5.495922420000000 ] # b - [ 2.767797020000001, 2.767797020000001, -5.495922420000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 5 coordinates: [ 0.997015446217133, 0.497015446217133, 0.500000000000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.752984553782867, 0.752984553782867, 0.000000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.502984553782867, 0.002984553782867, 0.500000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.247015446217133, 0.247015446217133, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.180649085314789, 0.090976538930111 ] # a* - [ 0.180649085314789, 0.000000000000000, 0.090976538930111 ] # b* - [ 0.180649085314789, 0.180649085314789, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.535594040000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.535594040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.991844840000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - 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atom: 106 pair_distance: 6.79850668 displacements: - [ 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: [ 4999, 5000, 5001, 5002 ] - atom: 109 pair_distance: 8.63393510 displacements: - [ 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: [ 5003, 5004, 5005, 5006 ] - atom: 110 pair_distance: 10.25610241 displacements: - [ 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: [ 5007, 5008, 5009, 5010 ] - atom: 113 pair_distance: 3.91480594 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: [ 5011, 5012, 5013, 5014, 5015, 5016 ] - atom: 117 pair_distance: 11.60620419 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: [ 5017, 5018, 5019, 5020, 5021, 5022 ] - atom: 121 pair_distance: 3.90025527 displacements: - [ 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: [ 5023, 5024, 5025, 5026 ] - atom: 123 pair_distance: 6.77161669 displacements: - [ 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: [ 5027, 5028, 5029, 5030 ] - atom: 125 pair_distance: 8.69610934 displacements: - [ 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: [ 5031, 5032, 5033, 5034 ] - atom: 127 pair_distance: 10.30849742 displacements: - [ 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: [ 5035, 5036, 5037, 5038 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 5024 duplicated_supercell_ids: # 0 means perfect supercell - [ 2289, 973 ] - [ 2529, 974 ] - [ 2290, 1213 ] - [ 2530, 1214 ] - [ 2767, 239 ] - [ 3215, 240 ] - [ 3663, 241 ] - [ 4111, 242 ] - [ 4559, 243 ] - [ 4799, 244 ] - [ 2768, 687 ] - [ 3216, 688 ] - [ 3664, 689 ] - [ 4112, 690 ] - [ 4560, 691 ] - [ 4800, 692 ] - [ 2771, 1031 ] - [ 3219, 1032 ] - [ 3667, 1033 ] - [ 4115, 1034 ] - [ 4563, 1035 ] - [ 4803, 1036 ] - [ 2772, 1271 ] - [ 3220, 1272 ] - [ 3668, 1273 ] - [ 4116, 1274 ] - [ 4564, 1275 ] - [ 4804, 1276 ] - [ 2879, 1615 ] - [ 3327, 1616 ] - [ 2880, 2063 ] - [ 3328, 2064 ] - [ 4621, 2409 ] - [ 4861, 2410 ] - [ 4622, 2649 ] - [ 4862, 2650 ]