# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/821a5dee-657e-42d0-b282-e59c551e192d/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 Tb2TeO2 / I4/mmm (139) / materials id 16036](https://mdr.nims.go.jp/datasets/f01e132d-6527-4853-a4ea-8d28fb9b96f7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.950035095000000, 1.950035095000000, 6.172166345000000 ] # a - [ 1.950035095000000, -1.950035095000000, 6.172166345000000 ] # b - [ 1.950035095000000, 1.950035095000000, -6.172166345000000 ] # c points: - symbol: O # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Tb # 4 coordinates: [ 0.338639868112867, 0.338639868112867, 0.000000000000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.661360131887133, 0.661360131887133, 0.000000000000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.256405641766155, 0.081008834184296 ] # a* - [ 0.256405641766155, 0.000000000000000, 0.081008834184296 ] # b* - [ 0.256405641766155, 0.256405641766155, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.900070190000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.900070190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.344332690000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.338639868112867 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.161360131887133 ] mass: 158.925350 reduced_to: 8 - symbol: Tb # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.838639868112867 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661360131887133 ] mass: 158.925350 reduced_to: 8supercell: lattice: - [ 11.700210569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.700210569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.344332690000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: Te # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Te # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 127.600000 reduced_to: 37 - symbol: Tb # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.338639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.161360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.838639868112867 ] mass: 158.925350 reduced_to: 55 - symbol: Tb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.661360131887133 ] mass: 158.925350 reduced_to: 64 - symbol: Tb # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.661360131887133 ] mass: 158.925350 reduced_to: 64nac: born_effective_charge: - # 1 (O) - [ -2.918562580000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.918562580000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.904947600000001 ] - # 2 (O) - [ -2.918562580000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.918562580000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.904947600000001 ] - # 3 (Te) - [ -3.387731939999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.387731939999999, 0.000000000000000 ] - 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atom: 17 pair_distance: 8.27329824 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: [ 65, 66, 67, 68 ] - atom: 18 pair_distance: 6.16655242 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: [ 69, 70, 71, 72 ] - atom: 19 pair_distance: 6.76024490 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 ] - 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[ 2032, 871 ] - [ 2124, 872 ]