# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/644d8f12-a59a-4db7-b52d-e4a1c939855e/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 ReAgO4 / I4_1/a (88) / materials id 7094](https://mdr.nims.go.jp/datasets/4750caab-3007-4ef6-9fa4-41dd129bde89) ## 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: Ag # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 69 - symbol: Re # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 93 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 94 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 95 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 96 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 186.207000 reduced_to: 85nac: born_effective_charge: - # 1 (O) - [ -1.117296130000000, -0.637912050000000, 0.750619320000000 ] - [ -0.664260320000000, -1.583568610000000, 0.758693300000000 ] - [ 0.672665540000000, 0.753859700000000, -1.463539878333333 ] - # 2 (O) - [ -1.583568610000000, 0.664260320000000, 0.758693300000000 ] - [ 0.637912050000000, -1.117296130000000, -0.750619320000000 ] - [ 0.753859700000000, -0.672665540000000, -1.463539878333333 ] - # 3 (O) - [ -1.583568610000000, 0.664260320000000, -0.758693300000000 ] - [ 0.637912050000000, -1.117296130000000, 0.750619320000000 ] - [ -0.753859700000000, 0.672665540000000, -1.463539878333333 ] - # 4 (O) - [ -1.117296130000000, -0.637912050000000, -0.750619320000000 ] - [ -0.664260320000000, -1.583568610000000, -0.758693300000000 ] - [ -0.672665540000000, -0.753859700000000, -1.463539878333333 ] - # 5 (O) - [ -1.117296130000000, -0.637912050000000, -0.750619320000000 ] - [ -0.664260320000000, -1.583568610000000, -0.758693300000000 ] - [ -0.672665540000000, -0.753859700000000, -1.463539878333333 ] - # 6 (O) - [ -1.583568610000000, 0.664260320000000, -0.758693300000000 ] - [ 0.637912050000000, -1.117296130000000, 0.750619320000000 ] - [ -0.753859700000000, 0.672665540000000, -1.463539878333333 ] - # 7 (O) - [ -1.583568610000000, 0.664260320000000, 0.758693300000000 ] - [ 0.637912050000000, -1.117296130000000, -0.750619320000000 ] - [ 0.753859700000000, -0.672665540000000, -1.463539878333333 ] - # 8 (O) - [ -1.117296130000000, -0.637912050000000, 0.750619320000000 ] - [ -0.664260320000000, -1.583568610000000, 0.758693300000000 ] - [ 0.672665540000000, 0.753859700000000, -1.463539878333333 ] - # 9 (Ag) - [ 1.434585950000000, 0.107186950000000, 0.000000000000000 ] - [ -0.107186950000000, 1.434585950000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.303392311666666 ] - # 10 (Ag) - [ 1.434585950000000, 0.107186950000000, 0.000000000000000 ] - [ -0.107186950000000, 1.434585950000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.303392311666666 ] - # 11 (Re) - [ 3.967143530000001, -0.159883490000000, 0.000000000000000 ] - [ 0.159883490000000, 3.967143530000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.550767201666667 ] - # 12 (Re) - [ 3.967143530000001, -0.159883490000000, 0.000000000000000 ] - [ 0.159883490000000, 3.967143530000001, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.550767201666667 ] dielectric_constant: - [ 5.294276050000000, 0.000007960000000, 0.000000000000000 ] - [ -0.000007960000000, 5.294276050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.281295790000001 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0065864214497314, 0.0248396098191395, -0.0154794326937207 ] - [ -0.0011607497891010, 0.0079566287908496, -0.0289023306709290 ] - [ 0.0258072597528289, 0.0151287264812618, -0.0022598626297153 ] - [ 0.0265733163690822, -0.0123364184656026, -0.0064553572008222 ] - [ 0.0048691232482933, -0.0250212004213875, -0.0158186967941638 ] - [ -0.0125325823953184, -0.0043232434439818, -0.0269117807777305 ] - [ -0.0061965975081867, -0.0207896822953803, -0.0207217588389279 ] - [ -0.0062107257742947, -0.0195123664313671, -0.0219247449609926 ] - [ 0.0013456372679325, 0.0016290202261375, -0.0299255000533990 ] - [ 0.0199348009231268, -0.0009327901863010, 0.0223994110329635 ] - [ -0.0100608258055941, 0.0155714205154062, 0.0235862385140547 ] - [ 0.0125610376770507, 0.0059211311354756, 0.0265924902660923 ] - [ -0.0097767578145191, 0.0252095588388792, 0.0129958897265762 ] - [ 0.0126161952545982, -0.0242256786105370, 0.0124075828893795 ] - 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