# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/056cc7d0-4f9e-4932-a186-93e5c4f59e9b/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 MgB9N / R-3m (166) / materials id 30091](https://mdr.nims.go.jp/datasets/57536cd1-82f5-44f1-af4d-92893a5b0904) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.736358331023141, 1.579837219015482, 6.657914839999993 ] # a - 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symbol: Mg # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.304441388089436 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 62 coordinates: [ 0.666666666666667, 0.333333333333333, 0.028891945243897 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 63 coordinates: [ 0.666666666666667, 0.333333333333333, 0.637774721422770 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 64 coordinates: [ 0.333333333333333, 0.666666666666667, 0.362225278577230 ] mass: 24.305000 reduced_to: 62 - symbol: Mg # 65 coordinates: [ 0.333333333333333, 0.666666666666667, 0.971108054756103 ] mass: 24.305000 reduced_to: 61 - symbol: Mg # 66 coordinates: [ 0.000000000000000, 0.000000000000000, 0.695558611910564 ] mass: 24.305000 reduced_to: 62nac: born_effective_charge: - # 1 (B) - [ -0.570512158189255, -0.025344061561711, -0.433865301951124 ] - [ -0.025344061561711, -0.541247356659230, -0.250492248873520 ] - [ -0.337271702784236, -0.194723908392517, -0.192283201818182 ] - # 2 (B) - [ -0.570512158189255, 0.025344061561711, 0.433865301951119 ] - [ 0.025344061561711, -0.541247356659230, -0.250492248873520 ] - [ 0.337271702784236, -0.194723908392524, -0.192283201818182 ] - # 3 (B) - [ -0.526614955894218, -0.000000000000001, 0.000000000000005 ] - [ 0.000000000000000, -0.585144558954267, 0.500984497747039 ] - [ -0.000000000000000, 0.389447816785042, -0.192283201818182 ] - # 4 (B) - [ -0.570512158189255, -0.025344061561711, -0.433865301951124 ] - [ -0.025344061561711, -0.541247356659230, -0.250492248873520 ] - [ -0.337271702784236, -0.194723908392517, -0.192283201818182 ] - # 5 (B) - [ -0.056047450795551, 0.000000000000017, -0.000000000000002 ] - [ 0.000000000000000, 1.567670272613732, -0.205351341650544 ] - [ 0.000000000000000, -0.060069727075592, 0.191045098181818 ] - # 6 (B) - [ 1.161740841761404, -0.703090398523741, -0.177839478570586 ] - [ -0.703090398523741, 0.349881980056777, 0.102675670825272 ] - [ -0.052021909645861, 0.030034863537796, 0.191045098181818 ] - # 7 (B) - [ 1.161740841761419, 0.703090398523724, 0.177839478570588 ] - [ 0.703090398523741, 0.349881980056762, 0.102675670825272 ] - [ 0.052021909645861, 0.030034863537795, 0.191045098181818 ] - # 8 (B) - [ -0.056047450795551, 0.000000000000017, -0.000000000000002 ] - [ 0.000000000000000, 1.567670272613732, -0.205351341650544 ] - [ 0.000000000000000, -0.060069727075592, 0.191045098181818 ] - # 9 (B) - [ 1.161740841761404, -0.703090398523741, -0.177839478570586 ] - [ -0.703090398523741, 0.349881980056777, 0.102675670825272 ] - [ -0.052021909645861, 0.030034863537796, 0.191045098181818 ] - # 10 (B) - [ 1.161740841761419, 0.703090398523724, 0.177839478570588 ] - [ 0.703090398523741, 0.349881980056762, 0.102675670825272 ] - [ 0.052021909645861, 0.030034863537795, 0.191045098181818 ] - # 11 (B) - [ -0.476205878979416, 0.000000000000005, 0.000000000000001 ] - [ 0.000000000000000, -0.037840235869069, 0.140277640102233 ] - [ 0.000000000000000, 0.174360430630450, -0.476676131818182 ] - # 12 (B) - [ -0.147431646646658, -0.189817891539933, 0.121483999911463 ] - [ -0.189817891539933, -0.366614468201827, -0.070138820051116 ] - [ 0.151000562340765, -0.087180215315227, -0.476676131818182 ] - # 13 (B) - [ -0.147431646646654, 0.189817891539928, -0.121483999911464 ] - [ 0.189817891539933, -0.366614468201831, -0.070138820051116 ] - [ -0.151000562340765, -0.087180215315224, -0.476676131818182 ] - # 14 (B) - [ -0.476205878979416, 0.000000000000005, 0.000000000000001 ] - [ 0.000000000000000, -0.037840235869069, 0.140277640102233 ] - [ 0.000000000000000, 0.174360430630450, -0.476676131818182 ] - # 15 (B) - [ -0.147431646646658, -0.189817891539933, 0.121483999911463 ] - [ -0.189817891539933, -0.366614468201827, -0.070138820051116 ] - [ 0.151000562340765, -0.087180215315227, -0.476676131818182 ] - # 16 (B) - [ -0.147431646646654, 0.189817891539928, -0.121483999911464 ] - [ 0.189817891539933, -0.366614468201831, -0.070138820051116 ] - [ -0.151000562340765, -0.087180215315224, -0.476676131818182 ] - # 17 (B) - [ -0.526614955894218, -0.000000000000001, 0.000000000000005 ] - [ 0.000000000000000, -0.585144558954267, 0.500984497747039 ] - 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atom: 28 pair_distance: 9.95315691 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: [ 183, 184, 185, 186, 187, 188 ] - atom: 29 pair_distance: 9.52500555 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: [ 189, 190, 191, 192, 193, 194 ] - atom: 30 pair_distance: 9.52500555 displacements: - 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