# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/6ca14e59-6054-4f17-99bd-2750995632b9/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 BaYSi4N7 / P6_3mc (186) / materials id 11670](https://mdr.nims.go.jp/datasets/e04aa278-be88-4e73-87a3-41e92653dec7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"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: Y # 96 coordinates: [ 0.833333333333333, 0.666666666666667, 0.236540878191743 ] mass: 88.905850 reduced_to: 93 - symbol: Ba # 97 coordinates: [ 0.166666666666666, 0.333333333333333, 0.363048999574391 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.666666666666667, 0.333333333333333, 0.363048999574391 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.166666666666666, 0.833333333333333, 0.363048999574391 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.666666666666667, 0.833333333333333, 0.363048999574391 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.333333333333333, 0.166666666666666, 0.863048999574391 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.833333333333333, 0.166666666666666, 0.863048999574391 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.333333333333333, 0.666666666666667, 0.863048999574391 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.833333333333333, 0.666666666666667, 0.863048999574391 ] mass: 137.327000 reduced_to: 101nac: born_effective_charge: - # 1 (N) - [ -2.475944809615385, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.475944809615385, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.871048859230769 ] - # 2 (N) - [ -2.475944809615385, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.475944809615385, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.871048859230769 ] - # 3 (N) - [ -2.232514027028135, 0.000000000000009, 0.000000000000002 ] - [ 0.000000000000000, -3.192574575535968, -0.192837599766277 ] - [ -0.000000000000000, -0.014850524730862, -3.114538669230769 ] - # 4 (N) - [ -2.952559438409013, 0.415718412089494, 0.167002260202411 ] - [ 0.415718412089507, -2.472529164155089, -0.096418799883138 ] - [ 0.012860931676456, -0.007425262365431, -3.114538669230769 ] - # 5 (N) - [ -2.952559438409006, -0.415718412089503, -0.167002260202409 ] - [ -0.415718412089507, -2.472529164155097, -0.096418799883138 ] - [ -0.012860931676456, -0.007425262365431, -3.114538669230769 ] - # 6 (N) - [ -2.952559438409006, -0.415718412089503, 0.167002260202409 ] - [ -0.415718412089507, -2.472529164155097, 0.096418799883138 ] - [ 0.012860931676456, 0.007425262365431, -3.114538669230769 ] - # 7 (N) - [ -2.952559438409013, 0.415718412089494, -0.167002260202411 ] - [ 0.415718412089507, -2.472529164155089, 0.096418799883138 ] - [ -0.012860931676456, 0.007425262365431, -3.114538669230769 ] - # 8 (N) - [ -2.232514027028135, 0.000000000000009, -0.000000000000002 ] - [ 0.000000000000000, -3.192574575535968, 0.192837599766277 ] - [ 0.000000000000000, 0.014850524730862, -3.114538669230769 ] - # 9 (N) - [ -2.919895822060615, 0.127949611348510, -0.352707588240471 ] - [ 0.127949611348512, -3.067639307170154, -0.203635821015863 ] - [ -0.320654428720583, -0.185129920738675, -2.396725399230769 ] - # 10 (N) - [ -3.141511049724925, -0.000000000000003, 0.000000000000004 ] - [ -0.000000000000000, -2.846024079505844, -0.407271642031726 ] - [ -0.000000000000000, -0.370259841477344, -2.396725399230769 ] - # 11 (N) - [ -2.919895822060613, -0.127949611348508, -0.352707588240475 ] - [ -0.127949611348512, -3.067639307170157, 0.203635821015863 ] - [ -0.320654428720583, 0.185129920738669, -2.396725399230769 ] - # 12 (N) - [ -2.919895822060613, -0.127949611348508, 0.352707588240475 ] - [ -0.127949611348512, -3.067639307170157, -0.203635821015863 ] - [ 0.320654428720583, -0.185129920738669, -2.396725399230769 ] - # 13 (N) - [ -2.919895822060615, 0.127949611348510, 0.352707588240471 ] - [ 0.127949611348512, -3.067639307170154, 0.203635821015863 ] - [ 0.320654428720583, 0.185129920738675, -2.396725399230769 ] - # 14 (N) - [ -3.141511049724925, -0.000000000000003, -0.000000000000004 ] - [ -0.000000000000000, -2.846024079505844, 0.407271642031726 ] - [ 0.000000000000000, 0.370259841477344, -2.396725399230769 ] - # 15 (Si) - [ 3.111064388955143, -0.000000000000002, 0.000000000000003 ] - [ 0.000000000000000, 3.357950241814088, -0.290573798571534 ] - [ -0.000000000000000, -0.318610108816831, 3.002575710769231 ] - # 16 (Si) - [ 3.296228778599352, -0.106904710205414, 0.251644291237089 ] - [ -0.106904710205418, 3.172785852169878, -0.145286899285767 ] - [ 0.275924448137903, -0.159305054408413, 3.002575710769231 ] - # 17 (Si) - [ 3.296228778599351, 0.106904710205416, -0.251644291237087 ] - [ 0.106904710205418, 3.172785852169881, -0.145286899285767 ] - [ -0.275924448137903, -0.159305054408418, 3.002575710769231 ] - # 18 (Si) - [ 3.296228778599351, 0.106904710205416, 0.251644291237087 ] - [ 0.106904710205418, 3.172785852169881, 0.145286899285767 ] - [ 0.275924448137903, 0.159305054408418, 3.002575710769231 ] - # 19 (Si) - [ 3.296228778599352, -0.106904710205414, -0.251644291237089 ] - [ -0.106904710205418, 3.172785852169878, 0.145286899285767 ] - [ -0.275924448137903, 0.159305054408413, 3.002575710769231 ] - # 20 (Si) - [ 3.111064388955143, -0.000000000000002, -0.000000000000003 ] - [ 0.000000000000000, 3.357950241814088, 0.290573798571534 ] - [ 0.000000000000000, 0.318610108816831, 3.002575710769231 ] - # 21 (Si) - [ 3.194737750384615, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.194737750384616, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.457566610769232 ] - # 22 (Si) - [ 3.194737750384615, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.194737750384616, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.457566610769232 ] - # 23 (Y) - [ 4.017121630384614, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.017121630384615, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.259281570769232 ] - # 24 (Y) - [ 4.017121630384614, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 4.017121630384615, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.259281570769232 ] - # 25 (Ba) - [ 2.679499080384615, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.679499080384615, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.680265750769231 ] - # 26 (Ba) - 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atom: 17 pair_distance: 2.93721786 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 18 pair_distance: 5.32772651 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 19 pair_distance: 6.72395417 displacements: - 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