# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b85d1a33-a23a-425c-a329-d87cf3beae51/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 Ge3Bi2O9 / P6_3/m (176) / materials id 29218](https://mdr.nims.go.jp/datasets/87f53c1c-792f-4912-b612-40a92d7e9d0c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 1 ]primitive_cell: lattice: - 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symbol: Bi # 102 coordinates: [ 0.833333333333333, 0.166666666666666, 0.030842786449424 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 103 coordinates: [ 0.333333333333333, 0.666666666666667, 0.030842786449424 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 104 coordinates: [ 0.833333333333333, 0.666666666666667, 0.030842786449424 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 105 coordinates: [ 0.333333333333333, 0.166666666666666, 0.469157213550576 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.833333333333333, 0.166666666666666, 0.469157213550576 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.469157213550576 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.469157213550576 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.166666666666666, 0.333333333333333, 0.969157213550576 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 110 coordinates: [ 0.666666666666667, 0.333333333333333, 0.969157213550576 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 111 coordinates: [ 0.166666666666666, 0.833333333333333, 0.969157213550576 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 112 coordinates: [ 0.666666666666667, 0.833333333333333, 0.969157213550576 ] mass: 208.980400 reduced_to: 109nac: born_effective_charge: - # 1 (O) - [ -2.464616110762264, 0.169789957906961, 1.056592426636173 ] - [ 0.264239107192670, -1.693161141856783, 0.528086580763459 ] - [ 0.551343276139926, 0.666014898441763, -2.453666879285714 ] - # 2 (O) - [ -1.698084785904607, 0.178317959556178, 0.985632607656912 ] - [ 0.272767108841886, -2.459692466714440, -0.650992592531430 ] - [ 0.852457459419436, -0.144469834122040, -2.453666879285714 ] - # 3 (O) - [ -2.073964982261699, -0.489781641391712, 0.070959818979262 ] - [ -0.395332492105986, -2.083812270357349, 1.179079173294889 ] - [ -0.301114183279509, 0.810484732563803, -2.453666879285714 ] - # 4 (O) - [ -2.073964982261699, -0.489781641391712, -0.070959818979262 ] - [ -0.395332492105986, -2.083812270357349, -1.179079173294889 ] - [ 0.301114183279509, -0.810484732563803, -2.453666879285714 ] - # 5 (O) - [ -1.698084785904607, 0.178317959556178, -0.985632607656912 ] - [ 0.272767108841886, -2.459692466714440, 0.650992592531430 ] - [ -0.852457459419436, 0.144469834122040, -2.453666879285714 ] - # 6 (O) - [ -2.464616110762264, 0.169789957906961, -1.056592426636173 ] - [ 0.264239107192670, -1.693161141856783, -0.528086580763459 ] - [ -0.551343276139926, -0.666014898441763, -2.453666879285714 ] - # 7 (O) - [ -2.464616110762264, 0.169789957906961, 1.056592426636173 ] - [ 0.264239107192670, -1.693161141856783, 0.528086580763459 ] - [ 0.551343276139926, 0.666014898441763, -2.453666879285714 ] - # 8 (O) - [ -1.698084785904607, 0.178317959556178, 0.985632607656912 ] - [ 0.272767108841886, -2.459692466714440, -0.650992592531430 ] - [ 0.852457459419436, -0.144469834122040, -2.453666879285714 ] - # 9 (O) - [ -2.073964982261699, -0.489781641391712, 0.070959818979262 ] - [ -0.395332492105986, -2.083812270357349, 1.179079173294889 ] - [ -0.301114183279509, 0.810484732563803, -2.453666879285714 ] - # 10 (O) - [ -2.073964982261699, -0.489781641391712, -0.070959818979262 ] - [ -0.395332492105986, -2.083812270357349, -1.179079173294889 ] - [ 0.301114183279509, -0.810484732563803, -2.453666879285714 ] - # 11 (O) - [ -1.504509771007727, -0.317452001076883, 0.000000000000000 ] - [ -0.328945881791160, -3.283932098277988, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.254631229285714 ] - # 12 (O) - [ -3.118975010218523, -0.603166058664491, 0.000000000000000 ] - [ -0.614659939378760, -1.669466859067190, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.254631229285714 ] - # 13 (O) - [ -2.559178022702321, 0.937858880812803, 0.000000000000000 ] - [ 0.926365000098491, -2.229263846583394, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.254631229285714 ] - # 14 (O) - [ -2.559178022702321, 0.937858880812803, 0.000000000000000 ] - [ 0.926365000098491, -2.229263846583394, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.254631229285714 ] - # 15 (O) - [ -3.118975010218523, -0.603166058664491, 0.000000000000000 ] - [ -0.614659939378760, -1.669466859067190, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.254631229285714 ] - # 16 (O) - [ -1.504509771007727, -0.317452001076883, 0.000000000000000 ] - [ -0.328945881791160, -3.283932098277988, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.254631229285714 ] - # 17 (O) - [ -2.464616110762264, 0.169789957906961, -1.056592426636173 ] - [ 0.264239107192670, -1.693161141856783, -0.528086580763459 ] - [ -0.551343276139926, -0.666014898441763, -2.453666879285714 ] - # 18 (O) - [ -1.698084785904607, 0.178317959556178, -0.985632607656912 ] - [ 0.272767108841886, -2.459692466714440, 0.650992592531430 ] - [ -0.852457459419436, 0.144469834122040, -2.453666879285714 ] - # 19 (Ge) - [ 3.195367159386765, 0.653682868226116, 0.000000000000000 ] - [ 0.314057797511817, 3.726698961327520, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649516860714285 ] - # 20 (Ge) - [ 4.012910011244486, 0.157950788082291, 0.000000000000000 ] - [ -0.181674282631994, 2.909156109469799, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649516860714285 ] - # 21 (Ge) - [ 3.174822010440177, -0.302196050236971, 0.000000000000000 ] - [ -0.641821120951244, 3.747244110274109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649516860714285 ] - # 22 (Ge) - [ 3.174822010440177, -0.302196050236971, 0.000000000000000 ] - [ -0.641821120951244, 3.747244110274109, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649516860714285 ] - # 23 (Ge) - [ 4.012910011244486, 0.157950788082291, 0.000000000000000 ] - [ -0.181674282631994, 2.909156109469799, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649516860714285 ] - # 24 (Ge) - [ 3.195367159386765, 0.653682868226116, 0.000000000000000 ] - [ 0.314057797511817, 3.726698961327520, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.649516860714285 ] - # 25 (Bi) - [ 4.636447690357141, -0.121665489642859, 0.000000000000000 ] - [ 0.121665489642856, 4.636447690357141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.768672190714287 ] - # 26 (Bi) - [ 4.636447690357141, -0.121665489642859, 0.000000000000000 ] - [ 0.121665489642856, 4.636447690357141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.768672190714287 ] - # 27 (Bi) - [ 4.636447690357141, -0.121665489642859, 0.000000000000000 ] - [ 0.121665489642856, 4.636447690357141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.768672190714287 ] - # 28 (Bi) - [ 4.636447690357141, -0.121665489642859, 0.000000000000000 ] - [ 0.121665489642856, 4.636447690357141, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.768672190714287 ] dielectric_constant: - [ 4.233838390000001, -0.000000120000000, 0.000000000000000 ] - [ 0.000000120000000, 4.233838390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.048620280000001 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26, 27, 28 ] - atom: 2 pair_distance: 6.91841461 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11583, 11584, 11585, 11586, 11587, 11588 ] - atom: 104 pair_distance: 9.42087552 displacements: - [ 0.0081086141791909, 0.0000000000000000, 0.0058523820870672 ] - [ -0.0081086141791909, 0.0000000000000000, -0.0058523820870672 ] displacement_ids: [ 11589, 11590 ] - atom: 105 pair_distance: 4.04157405 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11591, 11592, 11593, 11594, 11595, 11596 ] - atom: 108 pair_distance: 8.01241421 displacements: - [ 0.0081086141791909, 0.0000000000000000, 0.0058523820870672 ] - [ -0.0081086141791909, 0.0000000000000000, -0.0058523820870672 ] displacement_ids: [ 11597, 11598 ] - atom: 109 pair_distance: 4.37732086 displacements: - [ 0.0081086141791909, 0.0000000000000000, 0.0058523820870672 ] - [ -0.0081086141791909, 0.0000000000000000, -0.0058523820870672 ] displacement_ids: [ 11599, 11600 ] - atom: 110 pair_distance: 8.18690410 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11601, 11602, 11603, 11604, 11605, 11606 ]displacement_pair_info: number_of_singles: 22 number_of_pairs: 11584 duplicated_supercell_ids: # 0 means perfect supercell - [ 4055, 263 ] - [ 4439, 264 ] - [ 4823, 265 ] - [ 5207, 266 ] - [ 5591, 267 ] - [ 6263, 268 ] - [ 4056, 935 ] - [ 4440, 936 ] - [ 4824, 937 ] - [ 5208, 938 ] - 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