# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/bce64bc2-bfaf-475f-8400-de04c785392a/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 Ca(CO2)2 / P2/m (10) / materials id 558543](https://mdr.nims.go.jp/datasets/e3e3f744-27fe-4b0f-9f66-b1d20cc5b80c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2/m" number: 10 Hall_symbol: "-P 2y"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: - [ 6.184654351147544, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 103 coordinates: [ 0.135300025117714, 0.500000000000000, 0.945943546805749 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.635300025117714, 0.500000000000000, 0.945943546805749 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.364699974882286, 0.000000000000000, 0.054056453194251 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.864699974882286, 0.000000000000000, 0.054056453194251 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.364699974882286, 0.500000000000000, 0.054056453194251 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.864699974882286, 0.500000000000000, 0.054056453194251 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.224850266765477, 0.091164109578031, 0.386040667866613 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.724850266765477, 0.091164109578031, 0.386040667866613 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.224850266765477, 0.591164109578030, 0.386040667866613 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.724850266765477, 0.591164109578030, 0.386040667866613 ] mass: 15.999400 reduced_to: 109nac: born_effective_charge: - # 1 (Ca) - [ 2.551319030000000, 0.000000000000000, -0.107790818571429 ] - [ -0.000000000000000, 2.242542660714286, 0.000000000000000 ] - [ -0.235861660000000, 0.000000000000000, 2.693044688571428 ] - # 2 (Ca) - [ 2.551319030000000, 0.000000000000000, -0.107790818571429 ] - [ -0.000000000000000, 2.242542660714286, 0.000000000000000 ] - [ -0.235861660000000, 0.000000000000000, 2.693044688571428 ] - # 3 (Ca) - [ 2.551229710000000, 0.000000000000000, 0.107306491428571 ] - [ -0.000000000000000, 2.242504270714286, 0.000000000000000 ] - [ 0.235508620000000, 0.000000000000000, 2.693074388571429 ] - # 4 (Ca) - [ 2.551229710000000, 0.000000000000000, 0.107306491428571 ] - [ -0.000000000000000, 2.242504270714286, 0.000000000000000 ] - [ 0.235508620000000, 0.000000000000000, 2.693074388571429 ] - # 5 (C) - [ 0.527738470000000, 0.000000000000000, 0.574942031428571 ] - [ -0.000000000000000, 1.265456230714286, 0.000000000000000 ] - [ 0.658332670000000, 0.000000000000000, 2.723358518571429 ] - # 6 (C) - [ 0.528297350000000, 0.000000000000000, -0.575759748571428 ] - [ -0.000000000000000, 1.265476900714286, 0.000000000000000 ] - [ -0.659278880000000, 0.000000000000000, 2.722838528571429 ] - # 7 (C) - [ 2.666841870000000, 0.000000000000000, -0.923516028571428 ] - [ -0.000000000000000, 0.305011110714286, 0.000000000000000 ] - [ -0.664395990000000, 0.000000000000000, 1.452489648571428 ] - # 8 (C) - [ 0.527738470000000, 0.000000000000000, 0.574942031428571 ] - [ -0.000000000000000, 1.265456230714286, 0.000000000000000 ] - [ 0.658332670000000, 0.000000000000000, 2.723358518571429 ] - # 9 (C) - [ 0.528297350000000, 0.000000000000000, -0.575759748571428 ] - [ -0.000000000000000, 1.265476900714286, 0.000000000000000 ] - [ -0.659278880000000, 0.000000000000000, 2.722838528571429 ] - # 10 (C) - [ 2.667062390000000, 0.000000000000000, 0.923473081428571 ] - [ -0.000000000000000, 0.305031750714286, 0.000000000000000 ] - [ 0.664349890000000, 0.000000000000000, 1.452376298571429 ] - # 11 (C) - [ 2.666841870000000, 0.000000000000000, -0.923516028571428 ] - [ -0.000000000000000, 0.305011110714286, 0.000000000000000 ] - [ -0.664395990000000, 0.000000000000000, 1.452489648571428 ] - # 12 (C) - [ 2.667062390000000, 0.000000000000000, 0.923473081428571 ] - [ -0.000000000000000, 0.305031750714286, 0.000000000000000 ] - [ 0.664349890000000, 0.000000000000000, 1.452376298571429 ] - # 13 (O) - [ -0.639365930000000, -0.155167210000000, -0.363090528571429 ] - [ -0.098864750000000, -1.360080099285714, -0.248212910000000 ] - [ -0.393952390000000, -0.555283020000000, -2.173757341428571 ] - # 14 (O) - [ -0.639365930000000, 0.155167210000000, -0.363090528571429 ] - [ 0.098864750000000, -1.360080099285714, 0.248212910000000 ] - [ -0.393952390000000, 0.555283020000000, -2.173757341428571 ] - # 15 (O) - [ -0.639365930000000, -0.155167210000000, -0.363090528571429 ] - [ -0.098864750000000, -1.360080099285714, -0.248212910000000 ] - [ -0.393952390000000, -0.555283020000000, -2.173757341428571 ] - # 16 (O) - [ -0.639650290000000, -0.155413530000000, 0.363656871428571 ] - [ -0.098863240000000, -1.360072999285714, 0.248179990000000 ] - [ 0.394614190000000, 0.555297940000000, -2.173404781428571 ] - # 17 (O) - [ -2.673881780000000, 0.000000000000000, 0.012452431428571 ] - [ -0.000000000000000, -0.606997949285714, 0.000000000000000 ] - [ 0.388962820000000, 0.000000000000000, -1.066406431428571 ] - # 18 (O) - [ -0.639650290000000, 0.155413530000000, 0.363656871428571 ] - [ 0.098863240000000, -1.360072999285714, -0.248179990000000 ] - [ 0.394614190000000, -0.555297940000000, -2.173404781428571 ] - # 19 (O) - [ -1.793177320000000, 0.000000000000000, 0.909895671428571 ] - [ -0.000000000000000, -0.485864139285714, 0.000000000000000 ] - [ 0.453224970000000, 0.000000000000000, -1.455057581428572 ] - # 20 (O) - [ -1.793290500000000, 0.000000000000000, -0.909874198571428 ] - [ -0.000000000000000, -0.485861359285714, 0.000000000000000 ] - 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atom: 18 pair_distance: 6.55210314 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 ] - [ -0.0000015935247725, 0.0000000000000000, 0.0099999998730339 ] - [ 0.0000015935247725, 0.0000000000000000, -0.0099999998730339 ] displacement_ids: [ 135, 136, 137, 138, 139, 140 ] - atom: 19 pair_distance: 4.80452198 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 ] - [ -0.0000015935247725, 0.0000000000000000, 0.0099999998730339 ] - [ 0.0000015935247725, 0.0000000000000000, -0.0099999998730339 ] displacement_ids: [ 141, 142, 143, 144, 145, 146 ] - atom: 20 pair_distance: 7.37255740 displacements: - 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atom: 27 pair_distance: 8.10604525 displacements: - [ 0.0064370077580958, 0.0076527727734602, 0.0000000000000000 ] - [ -0.0064370077580958, -0.0076527727734602, 0.0000000000000000 ] - [ -0.0000015935247725, 0.0000000000000000, 0.0099999998730339 ] - [ 0.0000015935247725, 0.0000000000000000, -0.0099999998730339 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 28 pair_distance: 7.98757985 displacements: - [ 0.0064370077580958, 0.0076527727734602, 0.0000000000000000 ] - [ -0.0064370077580958, -0.0076527727734602, 0.0000000000000000 ] - [ -0.0000015935247725, 0.0000000000000000, 0.0099999998730339 ] - [ 0.0000015935247725, 0.0000000000000000, -0.0099999998730339 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 37 pair_distance: 5.64045595 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 ] - 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