# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/e183114f-6d79-4fb9-b3fa-0339278da2da/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 NaGe2N3 / Cmc2_1 (36) / materials id 14433](https://mdr.nims.go.jp/datasets/df89b1ed-48fe-4423-93c0-6e844fc1c88e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmc2_1" number: 36 Hall_symbol: "C 2c -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.318823260000000, -0.187467630000000, -2.872240638333333 ] - # 4 (N) - [ -2.234625921666666, -0.639022860000000, 0.499649950000000 ] - [ -0.680164090000000, -2.752366649999999, -0.084963430000000 ] - [ 0.318823260000000, -0.187467630000000, -2.872240638333333 ] - # 5 (N) - [ -2.234625921666666, -0.639022860000000, -0.499649950000000 ] - [ -0.680164090000000, -2.752366649999999, 0.084963430000000 ] - [ -0.318823260000000, 0.187467630000000, -2.872240638333333 ] - # 6 (N) - [ -2.234625921666666, 0.639022860000000, 0.499649950000000 ] - [ 0.680164090000000, -2.752366649999999, 0.084963430000000 ] - [ 0.318823260000000, 0.187467630000000, -2.872240638333333 ] - # 7 (Na) - [ 1.033746928333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.069283310000000, -0.032254300000000 ] - [ 0.000000000000000, -0.024992940000000, 1.029977171666668 ] - # 8 (Na) - [ 1.033746928333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.069283310000000, 0.032254300000000 ] - [ 0.000000000000000, 0.024992940000000, 1.029977171666668 ] - # 9 (Ge) - [ 3.585790358333333, -0.355831240000000, -0.194361930000000 ] - [ 0.443764150000000, 3.100405820000000, 0.114096340000000 ] - [ 0.223061980000000, 0.006219850000000, 3.233593521666667 ] - # 10 (Ge) - [ 3.585790358333333, -0.355831240000000, 0.194361930000000 ] - [ 0.443764150000000, 3.100405820000000, -0.114096340000000 ] - [ -0.223061980000000, -0.006219850000000, 3.233593521666667 ] - # 11 (Ge) - [ 3.585790358333333, 0.355831240000000, -0.194361930000000 ] - [ -0.443764150000000, 3.100405820000000, -0.114096340000000 ] - [ 0.223061980000000, -0.006219850000000, 3.233593521666667 ] - # 12 (Ge) - [ 3.585790358333333, 0.355831240000000, 0.194361930000000 ] - [ -0.443764150000000, 3.100405820000000, 0.114096340000000 ] - [ -0.223061980000000, 0.006219850000000, 3.233593521666667 ] dielectric_constant: - [ 5.276102260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.865767630000000, 0.000000000000000 ] - 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atom: 7 pair_distance: 3.93286331 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 8 pair_distance: 3.80216995 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 9 pair_distance: 5.47955905 displacements: - 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atom: 22 pair_distance: 5.91302351 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 151, 152, 153, 154, 155, 156 ] - atom: 23 pair_distance: 5.59170045 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 24 pair_distance: 7.57654641 displacements: - 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atom: 37 pair_distance: 3.66602821 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 241, 242, 243, 244, 245, 246 ] - atom: 38 pair_distance: 6.21013582 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 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 247, 248, 249, 250, 251, 252 ] - atom: 39 pair_distance: 3.09327783 displacements: - 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