# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/8ae4e251-1003-4b81-84b8-fe35a268182e/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 BaReH9 / P6_3/mmc (194) / materials id 28911](https://mdr.nims.go.jp/datasets/ec2c5af4-8d65-48e5-aaee-5608498e42d9) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 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: - [ 5.063481225820377, 0.000000000000000, 0.000000000000000 ] # a - [ -2.531740612910188, 4.385103373146016, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.486387750000000 ] # c points: - symbol: H # 1 coordinates: [ 0.471846559999998, 0.943693119999997, 0.623689639999999 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.471846559999998, 0.528153440000002, 0.623689639999999 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.056306880000003, 0.528153440000002, 0.623689639999999 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.943693119999997, 0.471846559999998, 0.123689639999999 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.143102610000000, 0.856897390000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.856897390000000, 0.713794780000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.286205220000000, 0.143102610000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.713794780000000, 0.856897390000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.143102610000000, 0.286205220000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.856897390000000, 0.143102610000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.471846559999998, 0.528153440000002, 0.876310360000001 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.528153440000002, 0.056306880000003, 0.376310360000001 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.943693119999997, 0.471846559999998, 0.376310360000001 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.056306880000003, 0.528153440000002, 0.876310360000001 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.471846559999998, 0.943693119999997, 0.876310360000001 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.528153440000002, 0.471846559999998, 0.123689639999999 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.528153440000002, 0.056306880000003, 0.123689639999999 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.528153440000002, 0.471846559999998, 0.376310360000001 ] mass: 1.007940 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Re # 21 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 186.207000 - symbol: Re # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.197492585713692, 0.114022397524755, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.228044795049510, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105414202576739 ] # c*unit_cell: lattice: - [ 5.063481225820377, 0.000000000000000, 0.000000000000000 ] # a - [ -2.531740612910188, 4.385103373146016, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.486387750000000 ] # c points: - symbol: H # 1 coordinates: [ 0.471846559999998, 0.943693119999997, 0.623689639999999 ] mass: 1.007940 reduced_to: 1 - 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symbol: Ba # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 20 - symbol: Re # 21 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 186.207000 reduced_to: 21 - symbol: Re # 22 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 186.207000 reduced_to: 22supercell: lattice: - [ 10.126962451640754, 0.000000000000000, 0.000000000000000 ] # a - [ -5.063481225820376, 8.770206746292033, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.486387750000000 ] # c points: - symbol: H # 1 coordinates: [ 0.235923279999999, 0.471846559999999, 0.623689639999999 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.735923279999999, 0.471846559999999, 0.623689639999999 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.235923279999999, 0.971846559999999, 0.623689639999999 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.735923279999999, 0.971846559999999, 0.623689639999999 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.235923279999999, 0.264076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.735923279999999, 0.264076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.235923279999999, 0.764076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 5 - symbol: H # 8 coordinates: [ 0.735923279999999, 0.764076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 5 - symbol: H # 9 coordinates: [ 0.028153440000002, 0.264076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.528153440000002, 0.264076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.028153440000002, 0.764076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 9 - symbol: H # 12 coordinates: [ 0.528153440000002, 0.764076720000001, 0.623689639999999 ] mass: 1.007940 reduced_to: 9 - symbol: H # 13 coordinates: [ 0.471846559999999, 0.235923279999999, 0.123689639999999 ] mass: 1.007940 reduced_to: 13 - 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symbol: H # 59 coordinates: [ 0.235923279999999, 0.971846559999999, 0.876310360000001 ] mass: 1.007940 reduced_to: 57 - symbol: H # 60 coordinates: [ 0.735923279999999, 0.971846559999999, 0.876310360000001 ] mass: 1.007940 reduced_to: 57 - symbol: H # 61 coordinates: [ 0.264076720000001, 0.235923279999999, 0.123689639999999 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.764076720000001, 0.235923279999999, 0.123689639999999 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.264076720000001, 0.735923279999999, 0.123689639999999 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.764076720000001, 0.735923279999999, 0.123689639999999 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.264076720000001, 0.028153440000002, 0.123689639999999 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.764076720000001, 0.028153440000002, 0.123689639999999 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.264076720000001, 0.528153440000002, 0.123689639999999 ] mass: 1.007940 reduced_to: 65 - symbol: H # 68 coordinates: [ 0.764076720000001, 0.528153440000002, 0.123689639999999 ] mass: 1.007940 reduced_to: 65 - symbol: H # 69 coordinates: [ 0.264076720000001, 0.235923279999999, 0.376310360000001 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.764076720000001, 0.235923279999999, 0.376310360000001 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.264076720000001, 0.735923279999999, 0.376310360000001 ] mass: 1.007940 reduced_to: 69 - symbol: H # 72 coordinates: [ 0.764076720000001, 0.735923279999999, 0.376310360000001 ] mass: 1.007940 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Re # 81 coordinates: [ 0.166666666666666, 0.333333333333333, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.166666666666666, 0.833333333333333, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.333333333333333, 0.166666666666666, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.833333333333333, 0.166666666666666, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 186.207000 reduced_to: 85nac: born_effective_charge: - # 1 (H) - [ 0.090599973829433, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.207842469283978, 0.446859859600727 ] - [ 0.000000000000000, 0.492625015592903, -0.278175781818182 ] - # 2 (H) - [ -0.133231858505626, 0.129229368651854, 0.386991990345781 ] - [ 0.129229368651852, 0.015989363051080, -0.223429929800364 ] - [ 0.426625778043156, -0.246312507796451, -0.278175781818182 ] - # 3 (H) - [ -0.133231858505626, -0.129229368651854, -0.386991990345781 ] - [ -0.129229368651852, 0.015989363051080, -0.223429929800364 ] - [ -0.426625778043156, -0.246312507796451, -0.278175781818182 ] - # 4 (H) - [ -0.133231858505626, -0.129229368651854, 0.386991990345781 ] - [ -0.129229368651852, 0.015989363051080, 0.223429929800364 ] - [ 0.426625778043156, 0.246312507796451, -0.278175781818182 ] - # 5 (H) - [ -0.378956859099316, 0.365604430510306, 0.000000000000000 ] - [ 0.365604430510300, 0.043206773644771, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.118083738181818 ] - # 6 (H) - [ 0.254288590016814, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.590038675471359, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.118083738181818 ] - # 7 (H) - [ -0.378956859099316, -0.365604430510306, 0.000000000000000 ] - [ -0.365604430510300, 0.043206773644771, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.118083738181818 ] - # 8 (H) - [ -0.378956859099316, -0.365604430510306, 0.000000000000000 ] - [ -0.365604430510300, 0.043206773644771, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.118083738181818 ] - # 9 (H) - [ 0.254288590016814, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.590038675471359, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.118083738181818 ] - # 10 (H) - [ -0.378956859099316, 0.365604430510306, 0.000000000000000 ] - [ 0.365604430510300, 0.043206773644771, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.118083738181818 ] - # 11 (H) - [ -0.133231858505626, 0.129229368651854, -0.386991990345781 ] - [ 0.129229368651852, 0.015989363051080, 0.223429929800364 ] - [ -0.426625778043156, 0.246312507796451, -0.278175781818182 ] - # 12 (H) - [ 0.090599973829433, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.207842469283978, 0.446859859600727 ] - [ 0.000000000000000, 0.492625015592903, -0.278175781818182 ] - # 13 (H) - [ -0.133231858505626, -0.129229368651854, -0.386991990345781 ] - [ -0.129229368651852, 0.015989363051080, -0.223429929800364 ] - [ -0.426625778043156, -0.246312507796451, -0.278175781818182 ] - # 14 (H) - [ -0.133231858505626, -0.129229368651854, 0.386991990345781 ] - [ -0.129229368651852, 0.015989363051080, 0.223429929800364 ] - [ 0.426625778043156, 0.246312507796451, -0.278175781818182 ] - # 15 (H) - [ 0.090599973829433, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.207842469283978, -0.446859859600727 ] - [ -0.000000000000000, -0.492625015592903, -0.278175781818182 ] - # 16 (H) - [ -0.133231858505626, 0.129229368651854, -0.386991990345781 ] - [ 0.129229368651852, 0.015989363051080, 0.223429929800364 ] - [ -0.426625778043156, 0.246312507796451, -0.278175781818182 ] - # 17 (H) - [ 0.090599973829433, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.207842469283978, -0.446859859600727 ] - [ -0.000000000000000, -0.492625015592903, -0.278175781818182 ] - # 18 (H) - [ -0.133231858505626, 0.129229368651854, 0.386991990345781 ] - [ 0.129229368651852, 0.015989363051080, -0.223429929800364 ] - [ 0.426625778043156, -0.246312507796451, -0.278175781818182 ] - # 19 (Ba) - [ 2.662394952272727, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.662394952272727, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.122960868181818 ] - # 20 (Ba) - [ 2.662394952272727, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.662394952272727, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.122960868181818 ] - # 21 (Re) - [ -1.807042337727273, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.807042337727273, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.808157391818182 ] - # 22 (Re) - [ -1.807042337727273, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.807042337727273, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.808157391818182 ] dielectric_constant: - [ 4.012040630000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.012040630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.349195370000003 ] unit_conversion_factor: 14.399652dataset: displacements: - 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# 96 - [ -0.1595377800000000, 0.1643516100000000, -0.0908897700000000 ] - [ -0.1269624500000000, 0.0839811800000000, 0.0776408300000000 ] - [ -0.0919732600000000, -0.3356098300000000, 0.4586600400000000 ] - [ -0.1554532600000000, -0.1658583900000000, 0.2228476800000000 ] - [ -0.3263572400000000, 0.0687809500000000, 0.3188164600000000 ] - [ -0.3268848500000000, 0.1731231200000000, 0.3192221300000000 ] - [ -0.3751212900000000, 0.1965616400000000, 0.5251374000000000 ] - [ -0.1630052500000000, 0.1734800000000000, 0.1968864100000000 ] - [ -0.4269981000000000, -0.1945515400000000, -0.3870870500000000 ] - [ 0.1275114400000000, 0.0705304600000000, 0.2029768100000000 ] - [ -0.0189139100000000, 0.0912589300000000, 0.1445425100000000 ] - [ -0.0759762400000000, -0.0253933500000000, 0.0364233600000000 ] - [ 0.4710069100000000, 0.1844424000000000, -0.4571020500000000 ] - [ 0.2391899800000000, 0.1867557500000000, -0.4203597000000000 ] - [ -0.0233617400000000, -0.0707242300000000, 0.0563136000000000 ] - 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