# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b4ac220c-845d-412f-91b0-051c5cd0fb27/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 Tb3In5S12 / P2_1/m (11) / materials id 20606](https://mdr.nims.go.jp/datasets/4c5f8720-f390-4c09-8f8e-7c945096e617) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: In # 88 coordinates: [ 0.353495763382328, 0.083333333333333, 0.666909449395310 ] mass: 114.818000 reduced_to: 88 - symbol: In # 89 coordinates: [ 0.353495763382328, 0.416666666666667, 0.666909449395310 ] mass: 114.818000 reduced_to: 88 - symbol: In # 90 coordinates: [ 0.353495763382328, 0.750000000000000, 0.666909449395310 ] mass: 114.818000 reduced_to: 88 - symbol: In # 91 coordinates: [ 0.646504236617672, 0.250000000000000, 0.333090550604690 ] mass: 114.818000 reduced_to: 91 - symbol: In # 92 coordinates: [ 0.646504236617672, 0.583333333333333, 0.333090550604690 ] mass: 114.818000 reduced_to: 91 - symbol: In # 93 coordinates: [ 0.646504236617672, 0.916666666666667, 0.333090550604690 ] mass: 114.818000 reduced_to: 91 - symbol: In # 94 coordinates: [ 0.241505936420203, 0.083333333333333, 0.941074709959175 ] mass: 114.818000 reduced_to: 94 - symbol: In # 95 coordinates: [ 0.241505936420203, 0.416666666666667, 0.941074709959175 ] mass: 114.818000 reduced_to: 94 - symbol: In # 96 coordinates: [ 0.241505936420203, 0.750000000000000, 0.941074709959175 ] mass: 114.818000 reduced_to: 94 - symbol: In # 97 coordinates: [ 0.758494063579797, 0.250000000000000, 0.058925290040825 ] mass: 114.818000 reduced_to: 97 - symbol: In # 98 coordinates: [ 0.758494063579797, 0.583333333333333, 0.058925290040825 ] mass: 114.818000 reduced_to: 97 - symbol: In # 99 coordinates: [ 0.758494063579797, 0.916666666666667, 0.058925290040825 ] mass: 114.818000 reduced_to: 97 - symbol: In # 100 coordinates: [ 0.835134955922965, 0.083333333333333, 0.886965042484803 ] mass: 114.818000 reduced_to: 100 - symbol: In # 101 coordinates: [ 0.835134955922965, 0.416666666666667, 0.886965042484803 ] mass: 114.818000 reduced_to: 100 - symbol: In # 102 coordinates: [ 0.835134955922965, 0.750000000000000, 0.886965042484803 ] mass: 114.818000 reduced_to: 100 - symbol: Tb # 103 coordinates: [ 0.285714916581583, 0.250000000000000, 0.284906688545362 ] mass: 158.925350 reduced_to: 103 - symbol: Tb # 104 coordinates: [ 0.285714916581583, 0.583333333333333, 0.284906688545362 ] mass: 158.925350 reduced_to: 103 - symbol: Tb # 105 coordinates: [ 0.285714916581583, 0.916666666666667, 0.284906688545362 ] mass: 158.925350 reduced_to: 103 - symbol: Tb # 106 coordinates: [ 0.714285083418417, 0.083333333333333, 0.715093311454638 ] mass: 158.925350 reduced_to: 106 - symbol: Tb # 107 coordinates: [ 0.714285083418417, 0.416666666666667, 0.715093311454638 ] mass: 158.925350 reduced_to: 106 - symbol: Tb # 108 coordinates: [ 0.714285083418417, 0.750000000000000, 0.715093311454638 ] mass: 158.925350 reduced_to: 106 - symbol: Tb # 109 coordinates: [ 0.087434967709107, 0.250000000000000, 0.764923293065637 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 110 coordinates: [ 0.087434967709107, 0.583333333333333, 0.764923293065637 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 111 coordinates: [ 0.087434967709107, 0.916666666666667, 0.764923293065637 ] mass: 158.925350 reduced_to: 109 - symbol: Tb # 112 coordinates: [ 0.912565032290893, 0.083333333333333, 0.235076706934363 ] mass: 158.925350 reduced_to: 112 - symbol: Tb # 113 coordinates: [ 0.912565032290893, 0.416666666666667, 0.235076706934363 ] mass: 158.925350 reduced_to: 112 - symbol: Tb # 114 coordinates: [ 0.912565032290893, 0.750000000000000, 0.235076706934363 ] mass: 158.925350 reduced_to: 112 - symbol: Tb # 115 coordinates: [ 0.972481513482028, 0.250000000000000, 0.588169217685778 ] mass: 158.925350 reduced_to: 115 - symbol: Tb # 116 coordinates: [ 0.972481513482028, 0.583333333333333, 0.588169217685778 ] mass: 158.925350 reduced_to: 115 - symbol: Tb # 117 coordinates: [ 0.972481513482028, 0.916666666666667, 0.588169217685778 ] mass: 158.925350 reduced_to: 115 - symbol: Tb # 118 coordinates: [ 0.027518486517972, 0.083333333333333, 0.411830782314222 ] mass: 158.925350 reduced_to: 118 - symbol: Tb # 119 coordinates: [ 0.027518486517972, 0.416666666666667, 0.411830782314222 ] mass: 158.925350 reduced_to: 118 - symbol: Tb # 120 coordinates: [ 0.027518486517972, 0.750000000000000, 0.411830782314222 ] mass: 158.925350 reduced_to: 118nac: born_effective_charge: - # 1 (S) - [ -2.987592290500000, 0.000000000000000, -0.188423640000000 ] - [ 0.000000000000000, -2.217122500500000, 0.000000000000000 ] - [ -0.404729269500000, 0.000000000000000, -1.738643390000000 ] - # 2 (S) - [ -1.265863140500000, 0.000000000000000, 0.413851100000000 ] - [ 0.000000000000000, -2.260671640500000, 0.000000000000000 ] - [ 0.694243180500000, 0.000000000000000, -3.383935360000000 ] - # 3 (S) - [ -1.265863140500000, 0.000000000000000, 0.413851100000000 ] - [ 0.000000000000000, -2.260671640500000, 0.000000000000000 ] - [ 0.694243180500000, 0.000000000000000, -3.383935360000000 ] - # 4 (S) - [ -1.994246850500000, 0.000000000000000, -0.262703090000000 ] - [ 0.000000000000000, -1.723404530500000, 0.000000000000000 ] - [ 0.021229080500000, 0.000000000000000, -2.690712020000000 ] - # 5 (S) - [ -1.994246850500000, 0.000000000000000, -0.262703090000000 ] - [ 0.000000000000000, -1.723404530500000, 0.000000000000000 ] - [ 0.021229080500000, 0.000000000000000, -2.690712020000000 ] - # 6 (S) - [ -1.876441170500000, 0.000000000000000, 0.579114040000000 ] - [ 0.000000000000000, -2.629320370500000, 0.000000000000000 ] - [ 0.783648450500000, 0.000000000000000, -2.033492490000000 ] - # 7 (S) - [ -1.876441170500000, 0.000000000000000, 0.579114040000000 ] - [ 0.000000000000000, -2.629320370500000, 0.000000000000000 ] - [ 0.783648450500000, 0.000000000000000, -2.033492490000000 ] - # 8 (S) - [ -1.966322830500000, 0.000000000000000, 0.088706700000000 ] - [ 0.000000000000000, -3.160341040500000, 0.000000000000000 ] - [ 0.066733680500000, 0.000000000000000, -2.859996750000000 ] - # 9 (S) - [ -1.966322830500000, 0.000000000000000, 0.088706700000000 ] - [ 0.000000000000000, -3.160341040500000, 0.000000000000000 ] - [ 0.066733680500000, 0.000000000000000, -2.859996750000000 ] - # 10 (S) - [ -2.438660360500000, 0.000000000000000, -0.390991000000000 ] - [ 0.000000000000000, -3.306113090500000, 0.000000000000000 ] - [ -0.555245879500000, 0.000000000000000, -2.388302510000000 ] - # 11 (S) - [ -2.249809020500000, 0.000000000000000, -0.122510630000000 ] - [ 0.000000000000000, -3.341803400500000, 0.000000000000000 ] - [ -0.232832749500000, 0.000000000000000, -2.651659070000000 ] - # 12 (S) - [ -2.249809020500000, 0.000000000000000, -0.122510630000000 ] - [ 0.000000000000000, -3.341803400500000, 0.000000000000000 ] - [ -0.232832749500000, 0.000000000000000, -2.651659070000000 ] - # 13 (S) - [ -3.260019160500000, 0.000000000000000, 0.037395500000000 ] - [ 0.000000000000000, -2.759709680500000, 0.000000000000000 ] - [ -0.162562029500000, 0.000000000000000, -1.891059930000000 ] - # 14 (S) - [ -3.260019160500000, 0.000000000000000, 0.037395500000000 ] - [ 0.000000000000000, -2.759709680500000, 0.000000000000000 ] - [ -0.162562029500000, 0.000000000000000, -1.891059930000000 ] - # 15 (S) - [ -2.925749720500000, 0.000000000000000, -0.316017590000000 ] - [ 0.000000000000000, -3.080992280500000, 0.000000000000000 ] - [ -0.345901499500000, 0.000000000000000, -1.575630200000000 ] - # 16 (S) - [ -2.925749720500000, 0.000000000000000, -0.316017590000000 ] - [ 0.000000000000000, -3.080992280500000, 0.000000000000000 ] - [ -0.345901499500000, 0.000000000000000, -1.575630200000000 ] - # 17 (S) - [ -2.670816960500000, 0.000000000000000, -0.283824490000000 ] - [ 0.000000000000000, -2.125746950500000, 0.000000000000000 ] - [ -0.191397639500000, 0.000000000000000, -1.946868080000000 ] - # 18 (S) - [ -2.670816960500000, 0.000000000000000, -0.283824490000000 ] - [ 0.000000000000000, -2.125746950500000, 0.000000000000000 ] - [ -0.191397639500000, 0.000000000000000, -1.946868080000000 ] - # 19 (S) - [ -2.391615240500000, 0.000000000000000, 0.229986880000000 ] - [ 0.000000000000000, -2.250993150500000, 0.000000000000000 ] - [ 0.199712980500000, 0.000000000000000, -2.785535380000000 ] - # 20 (S) - [ -2.391615240500000, 0.000000000000000, 0.229986880000000 ] - [ 0.000000000000000, -2.250993150500000, 0.000000000000000 ] - [ 0.199712980500000, 0.000000000000000, -2.785535380000000 ] - # 21 (S) - [ -2.461140360500000, 0.000000000000000, 0.260656100000000 ] - [ 0.000000000000000, -2.161024220500000, 0.000000000000000 ] - [ 0.443578520500000, 0.000000000000000, -2.359664130000000 ] - # 22 (S) - [ -2.987592290500000, 0.000000000000000, -0.188423640000000 ] - [ 0.000000000000000, -2.217122500500000, 0.000000000000000 ] - [ -0.404729269500000, 0.000000000000000, -1.738643390000000 ] - # 23 (S) - [ -2.461140360500000, 0.000000000000000, 0.260656100000000 ] - [ 0.000000000000000, -2.161024220500000, 0.000000000000000 ] - [ 0.443578520500000, 0.000000000000000, -2.359664130000000 ] - # 24 (S) - [ -2.438660360500000, 0.000000000000000, -0.390991000000000 ] - [ 0.000000000000000, -3.306113090500000, 0.000000000000000 ] - [ -0.555245879500000, 0.000000000000000, -2.388302510000000 ] - # 25 (In) - [ 3.730992619500000, 0.000000000000000, 0.164273420000000 ] - [ 0.000000000000000, 3.907668639500000, 0.000000000000000 ] - [ 0.520405040500000, 0.000000000000000, 4.006632630000000 ] - # 26 (In) - [ 3.958376309500000, 0.000000000000000, 0.501467400000000 ] - [ 0.000000000000000, 4.086112519500000, 0.000000000000000 ] - [ 0.519221300500000, 0.000000000000000, 3.186089360000000 ] - # 27 (In) - [ 3.958376309500000, 0.000000000000000, 0.501467400000000 ] - [ 0.000000000000000, 4.086112519500000, 0.000000000000000 ] - [ 0.519221300500000, 0.000000000000000, 3.186089360000000 ] - # 28 (In) - [ 3.765045689500000, 0.000000000000000, -0.471444510000000 ] - [ 0.000000000000000, 4.057954199500000, 0.000000000000000 ] - [ -0.092214579500000, 0.000000000000000, 3.133223510000000 ] - # 29 (In) - [ 3.765045689500000, 0.000000000000000, -0.471444510000000 ] - [ 0.000000000000000, 4.057954199500000, 0.000000000000000 ] - [ -0.092214579500000, 0.000000000000000, 3.133223510000000 ] - # 30 (In) - [ 3.435802679500000, 0.000000000000000, -0.420053400000000 ] - [ 0.000000000000000, 4.026731729500000, 0.000000000000000 ] - [ -0.215795849500000, 0.000000000000000, 3.741309080000000 ] - # 31 (In) - [ 3.435802679500000, 0.000000000000000, -0.420053400000000 ] - [ 0.000000000000000, 4.026731729500000, 0.000000000000000 ] - [ -0.215795849500000, 0.000000000000000, 3.741309080000000 ] - # 32 (In) - [ 2.707646979500000, 0.000000000000000, 0.264247670000000 ] - [ 0.000000000000000, 2.813845959500000, 0.000000000000000 ] - [ -1.015313249500000, 0.000000000000000, 3.772163180000000 ] - # 33 (In) - [ 2.707646979500000, 0.000000000000000, 0.264247670000000 ] - [ 0.000000000000000, 2.813845959500000, 0.000000000000000 ] - [ -1.015313249500000, 0.000000000000000, 3.772163180000000 ] - # 34 (In) - [ 3.730992619500000, 0.000000000000000, 0.164273420000000 ] - [ 0.000000000000000, 3.907668639500000, 0.000000000000000 ] - [ 0.520405040500000, 0.000000000000000, 4.006632630000000 ] - # 35 (Tb) - [ 3.878752879500000, 0.000000000000000, -0.170870930000000 ] - [ 0.000000000000000, 4.506410049500000, 0.000000000000000 ] - [ 0.139764130500000, 0.000000000000000, 3.408673030000000 ] - # 36 (Tb) - [ 3.878752879500000, 0.000000000000000, -0.170870930000000 ] - [ 0.000000000000000, 4.506410049500000, 0.000000000000000 ] - [ 0.139764130500000, 0.000000000000000, 3.408673030000000 ] - # 37 (Tb) - [ 3.529495379500000, 0.000000000000000, -0.208771850000000 ] - [ 0.000000000000000, 4.009140009500000, 0.000000000000000 ] - [ -0.114542079500000, 0.000000000000000, 3.162026150000000 ] - # 38 (Tb) - [ 3.529495379500000, 0.000000000000000, -0.208771850000000 ] - [ 0.000000000000000, 4.009140009500000, 0.000000000000000 ] - [ -0.114542079500000, 0.000000000000000, 3.162026150000000 ] - # 39 (Tb) - [ 3.482164569500000, 0.000000000000000, 0.295912320000000 ] - [ 0.000000000000000, 3.609379749500000, 0.000000000000000 ] - [ -0.058001539500000, 0.000000000000000, 3.895382370000000 ] - # 40 (Tb) - [ 3.482164569500000, 0.000000000000000, 0.295912320000000 ] - [ 0.000000000000000, 3.609379749500000, 0.000000000000000 ] - [ -0.058001539500000, 0.000000000000000, 3.895382370000000 ] dielectric_constant: - [ 8.778112840000000, 0.000000000000000, -0.325214680000000 ] - [ 0.000000000000000, 8.634107070000001, 0.000000000000000 ] - [ -0.325228770000000, 0.000000000000000, 8.156944340000001 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0068405912086708, 0.0072942656872269, 0.0000000000000000 ] - [ -0.0068405912086708, -0.0072942656872269, 0.0000000000000000 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 2 pair_distance: 3.85862749 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 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 125, 126, 127, 128, 129, 130 ] - atom: 4 pair_distance: 4.12770084 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 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 131, 132, 133, 134, 135, 136 ] - atom: 6 pair_distance: 6.84221649 displacements: - [ 0.0068405912086708, 0.0072942656872269, 0.0000000000000000 ] - [ -0.0068405912086708, -0.0072942656872269, 0.0000000000000000 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 7 pair_distance: 6.62801602 displacements: - [ 0.0068405912086708, 0.0072942656872269, 0.0000000000000000 ] - [ -0.0068405912086708, -0.0072942656872269, 0.0000000000000000 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 8 pair_distance: 7.66939388 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 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 10 pair_distance: 7.21845891 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 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 12 pair_distance: 9.04898676 displacements: - [ 0.0068405912086708, 0.0072942656872269, 0.0000000000000000 ] - [ -0.0068405912086708, -0.0072942656872269, 0.0000000000000000 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 13 pair_distance: 4.87503222 displacements: - [ 0.0068405912086708, 0.0072942656872269, 0.0000000000000000 ] - [ -0.0068405912086708, -0.0072942656872269, 0.0000000000000000 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 14 pair_distance: 6.21731013 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 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 165, 166, 167, 168, 169, 170 ] - atom: 16 pair_distance: 3.90263860 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 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 171, 172, 173, 174, 175, 176 ] - atom: 18 pair_distance: 6.70884493 displacements: - [ 0.0068405912086708, 0.0072942656872269, 0.0000000000000000 ] - [ -0.0068405912086708, -0.0072942656872269, 0.0000000000000000 ] - [ -0.0010524958934903, 0.0000000000000000, 0.0099444583761101 ] - [ 0.0010524958934903, 0.0000000000000000, -0.0099444583761101 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 19 pair_distance: 4.63241345 displacements: - 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