# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/c7d30203-82a4-43a1-b05e-8c240b0bc626/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 Zr3N4 / I-43d (220) / materials id 11661](https://mdr.nims.go.jp/datasets/ff357343-33b6-4655-a6a0-689bda6e85f5) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43d" number: 220 Hall_symbol: "I -4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.352805440000000, 3.352805440000000, 3.352805440000000 ] # a - [ 3.352805440000000, -3.352805440000000, 3.352805440000000 ] # b - [ 3.352805440000000, 3.352805440000000, -3.352805440000000 ] # c points: - symbol: N # 1 coordinates: [ 0.858108421818014, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.358108421818014 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.141891578181986, 0.141891578181986, 0.141891578181986 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.358108421818014, 0.500000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.641891578181986, 0.641891578181986, 0.641891578181986 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.858108421818014, 0.500000000000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.358108421818014, 0.500000000000000, 0.000000000000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.858108421818014 ] mass: 14.006700 - symbol: Zr # 9 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 91.224000 - symbol: Zr # 13 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 91.224000 - symbol: Zr # 14 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 91.224000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.149128844171763, 0.149128844171763 ] # a* - [ 0.149128844171763, 0.000000000000000, 0.149128844171763 ] # b* - [ 0.149128844171763, 0.149128844171763, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.705610879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.705610879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.705610879999999 ] # c points: - symbol: N # 1 coordinates: [ 0.820945789090993, 0.179054210909007, 0.679054210909007 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.429054210909007, 0.929054210909007, 0.570945789090993 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.070945789090993, 0.070945789090993, 0.070945789090993 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.429054210909007, 0.070945789090993, 0.929054210909007 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.320945789090993, 0.320945789090993, 0.320945789090993 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.179054210909007, 0.320945789090993, 0.679054210909007 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.070945789090993, 0.929054210909007, 0.429054210909007 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.179054210909007, 0.679054210909007, 0.820945789090993 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.320945789090993, 0.679054210909007, 0.179054210909007 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.929054210909007, 0.429054210909007, 0.070945789090993 ] mass: 14.006700 reduced_to: 2 - symbol: N # 11 coordinates: [ 0.570945789090993, 0.570945789090993, 0.570945789090993 ] mass: 14.006700 reduced_to: 3 - symbol: N # 12 coordinates: [ 0.929054210909007, 0.570945789090993, 0.429054210909007 ] mass: 14.006700 reduced_to: 4 - symbol: N # 13 coordinates: [ 0.820945789090993, 0.820945789090993, 0.820945789090993 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.679054210909007, 0.820945789090993, 0.179054210909007 ] mass: 14.006700 reduced_to: 6 - symbol: N # 15 coordinates: [ 0.570945789090993, 0.429054210909007, 0.929054210909007 ] mass: 14.006700 reduced_to: 7 - symbol: N # 16 coordinates: [ 0.679054210909007, 0.179054210909007, 0.320945789090993 ] mass: 14.006700 reduced_to: 8 - symbol: Zr # 17 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 17 - 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symbol: N # 6 coordinates: [ 0.179054210909007, 0.320945789090993, 0.679054210909007 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.070945789090993, 0.929054210909007, 0.429054210909007 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.179054210909007, 0.679054210909007, 0.820945789090993 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.320945789090993, 0.679054210909007, 0.179054210909007 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.929054210909007, 0.429054210909007, 0.070945789090993 ] mass: 14.006700 reduced_to: 2 - symbol: N # 11 coordinates: [ 0.570945789090993, 0.570945789090993, 0.570945789090993 ] mass: 14.006700 reduced_to: 3 - symbol: N # 12 coordinates: [ 0.929054210909007, 0.570945789090993, 0.429054210909007 ] mass: 14.006700 reduced_to: 4 - symbol: N # 13 coordinates: [ 0.820945789090993, 0.820945789090993, 0.820945789090993 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.679054210909007, 0.820945789090993, 0.179054210909007 ] mass: 14.006700 reduced_to: 6 - symbol: N # 15 coordinates: [ 0.570945789090993, 0.429054210909007, 0.929054210909007 ] mass: 14.006700 reduced_to: 7 - symbol: N # 16 coordinates: [ 0.679054210909007, 0.179054210909007, 0.320945789090993 ] mass: 14.006700 reduced_to: 8 - symbol: Zr # 17 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 19 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 21 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 22 - symbol: Zr # 23 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 24 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 18 - symbol: Zr # 25 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 26 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 91.224000 reduced_to: 20 - symbol: Zr # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 28 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 22nac: born_effective_charge: - # 1 (N) - [ -3.721392261428573, 0.065898210000000, 0.380110410000000 ] - [ 0.380110410000000, -3.721392261428573, -0.065898210000000 ] - [ 0.065898210000000, -0.380110410000000, -3.721392261428573 ] - # 2 (N) - [ -3.721392261428573, -0.380110410000000, 0.065898210000000 ] - [ -0.065898210000000, -3.721392261428573, 0.380110410000000 ] - [ 0.380110410000000, 0.065898210000000, -3.721392261428573 ] - # 3 (N) - [ -3.721392261428573, -0.380110410000000, -0.065898210000000 ] - [ -0.065898210000000, -3.721392261428573, -0.380110410000000 ] - [ -0.380110410000000, -0.065898210000000, -3.721392261428573 ] - # 4 (N) - [ -3.721392261428573, 0.380110410000000, -0.065898210000000 ] - [ 0.065898210000000, -3.721392261428573, 0.380110410000000 ] - [ -0.380110410000000, 0.065898210000000, -3.721392261428573 ] - # 5 (N) - [ -3.721392261428573, -0.065898210000000, -0.380110410000000 ] - [ -0.380110410000000, -3.721392261428573, -0.065898210000000 ] - [ -0.065898210000000, -0.380110410000000, -3.721392261428573 ] - # 6 (N) - [ -3.721392261428573, 0.065898210000000, -0.380110410000000 ] - [ 0.380110410000000, -3.721392261428573, 0.065898210000000 ] - [ -0.065898210000000, 0.380110410000000, -3.721392261428573 ] - # 7 (N) - [ -3.721392261428573, 0.380110410000000, 0.065898210000000 ] - [ 0.065898210000000, -3.721392261428573, -0.380110410000000 ] - [ 0.380110410000000, -0.065898210000000, -3.721392261428573 ] - # 8 (N) - [ -3.721392261428573, -0.065898210000000, 0.380110410000000 ] - [ -0.380110410000000, -3.721392261428573, 0.065898210000000 ] - [ 0.065898210000000, 0.380110410000000, -3.721392261428573 ] - # 9 (Zr) - [ 5.061558338571428, 0.000000000000000, 0.015513480000000 ] - [ 0.000000000000000, 4.762452368571428, 0.000000000000000 ] - [ -0.015513480000000, 0.000000000000000, 5.061558338571428 ] - # 10 (Zr) - [ 4.762452368571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.061558338571428, -0.015513480000000 ] - [ 0.000000000000000, 0.015513480000000, 5.061558338571428 ] - # 11 (Zr) - [ 4.762452368571428, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.061558338571428, 0.015513480000000 ] - [ 0.000000000000000, -0.015513480000000, 5.061558338571428 ] - # 12 (Zr) - [ 5.061558338571428, -0.015513480000000, 0.000000000000000 ] - [ 0.015513480000000, 5.061558338571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.762452368571428 ] - # 13 (Zr) - [ 5.061558338571428, 0.015513480000000, 0.000000000000000 ] - [ -0.015513480000000, 5.061558338571428, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.762452368571428 ] - # 14 (Zr) - [ 5.061558338571428, 0.000000000000000, -0.015513480000000 ] - [ 0.000000000000000, 4.762452368571428, 0.000000000000000 ] - [ 0.015513480000000, 0.000000000000000, 5.061558338571428 ] dielectric_constant: - [ 13.244657069999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.244657069999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 13.244657069999997 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0078492705205290, 0.0027795043527373, 0.0055374459680134 ] - [ -0.0066082717435160, -0.0030067919933690, 0.0068767686068720 ] - [ 0.0071193269668500, -0.0068446531551548, -0.0015703205802358 ] - [ -0.0098865722454997, 0.0014306970151721, -0.0004569412273953 ] - [ -0.0095802403981573, -0.0022536216667392, 0.0017720562340736 ] - [ 0.0091078134368604, 0.0034867181823473, -0.0022114544345823 ] - 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