# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/00cf08a5-b399-44af-b5fd-7572e30d6606/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 NaReO4 / I4_1/a (88) / materials id 5558](https://mdr.nims.go.jp/datasets/fdb29ed4-7851-42e3-af38-8ab199cb3f94) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Na # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Re # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 85nac: born_effective_charge: - # 1 (O) - [ -6.511520128333333, 1.146106868333334, -3.448492680000001 ] - [ 10.438025111666668, -7.276022338333334, 10.278656770000000 ] - [ 0.201996680000000, 0.850654820000000, -1.196756160000000 ] - # 2 (O) - [ -7.276022338333334, -10.438025111666668, 10.278656770000000 ] - [ -1.146106868333334, -6.511520128333333, 3.448492680000001 ] - [ 0.850654820000000, -0.201996680000000, -1.196756160000000 ] - # 3 (O) - [ -7.276022338333334, -10.438025111666668, -10.278656770000000 ] - [ -1.146106868333334, -6.511520128333333, -3.448492680000001 ] - [ -0.850654820000000, 0.201996680000000, -1.196756160000000 ] - # 4 (O) - [ -6.511520128333333, 1.146106868333334, 3.448492680000001 ] - [ 10.438025111666668, -7.276022338333334, -10.278656770000000 ] - [ -0.201996680000000, -0.850654820000000, -1.196756160000000 ] - # 5 (O) - [ -6.511520128333333, 1.146106868333334, 3.448492680000001 ] - [ 10.438025111666668, -7.276022338333334, -10.278656770000000 ] - [ -0.201996680000000, -0.850654820000000, -1.196756160000000 ] - # 6 (O) - [ -7.276022338333334, -10.438025111666668, -10.278656770000000 ] - [ -1.146106868333334, -6.511520128333333, -3.448492680000001 ] - [ -0.850654820000000, 0.201996680000000, -1.196756160000000 ] - # 7 (O) - [ -7.276022338333334, -10.438025111666668, 10.278656770000000 ] - [ -1.146106868333334, -6.511520128333333, 3.448492680000001 ] - [ 0.850654820000000, -0.201996680000000, -1.196756160000000 ] - # 8 (O) - [ -6.511520128333333, 1.146106868333334, -3.448492680000001 ] - [ 10.438025111666668, -7.276022338333334, 10.278656770000000 ] - [ 0.201996680000000, 0.850654820000000, -1.196756160000000 ] - # 9 (Na) - [ 0.405416121666664, -1.412440321666666, 0.000000000000000 ] - [ 1.412440321666666, 0.405416121666664, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.284276460000000 ] - # 10 (Na) - [ 0.405416121666664, -1.412440321666666, 0.000000000000000 ] - [ 1.412440321666666, 0.405416121666664, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.284276460000000 ] - # 11 (Re) - [ 27.169668811666668, 19.996276808333334, 0.000000000000000 ] - [ -19.996276808333334, 27.169668811666668, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.502748179999999 ] - # 12 (Re) - [ 27.169668811666668, 19.996276808333334, 0.000000000000000 ] - [ -19.996276808333334, 27.169668811666668, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.502748179999999 ] dielectric_constant: - [ 282.184353100000010, 0.116567280000000, 0.000000000000000 ] - [ -0.116567280000000, 282.184353100000010, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 76.018217690000014 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0276220401025437, -0.0002065124339086, -0.0117038563383233 ] - [ 0.0033225958901862, -0.0274131125012607, -0.0117252556280766 ] - [ -0.0041676633797886, -0.0251198996395977, -0.0158625730589116 ] - [ 0.0259548971918598, -0.0124896329874457, 0.0083876325383804 ] - [ 0.0071305396288642, 0.0130397414110156, 0.0260599414530241 ] - [ -0.0254634584665436, -0.0080820751577136, -0.0136488953423959 ] - [ -0.0003963382530662, -0.0288672467369638, -0.0081562848047630 ] - [ 0.0040406222446271, -0.0290362668460565, -0.0063693468676798 ] - [ 0.0191875428741423, -0.0177320795786418, -0.0147448822399389 ] - [ -0.0042330999512508, -0.0195793170419854, 0.0223322907237959 ] - [ 0.0275356083351574, 0.0108338147929605, 0.0049415312044587 ] - [ -0.0049483433065434, -0.0294171520420373, -0.0031851317486481 ] - [ -0.0265436361764016, 0.0137736382576582, -0.0023921261843807 ] - 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