# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b33e3d97-f69a-43a0-b597-646f9af8b18e/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 [Ab-initio phonon calculation for Mg4Nb2O9 / P-3c1 (165) / materials id 17841](https://mdr.nims.go.jp/datasets/7da24498-8d8b-4454-a0b2-bba37eb80b97) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-3c1" number: 165 Hall_symbol: "-P 3 2\"c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.180963430000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.590481720000000, 4.486845950000000, 0.000000000000000 ] # b - 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symbol: Nb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.858148550000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.858148550000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.858148550000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.858148550000000 ] mass: 92.906380 reduced_to: 117born_effective_charge:- # 1 (O) - [ -1.632581330000000, -0.727509260000000, -0.399815200000000 ] - [ -0.689095920000000, -2.975307550000000, -0.700049050000000 ] - [ -0.548674220000000, -0.836233690000000, -2.018040600000000 ]- # 2 (O) - [ -3.253034031461079, -0.246472881242429, 0.806167861287884 ] - [ -0.208059545613436, -1.354854848538922, 0.003774405929765 ] - [ 0.998536728998240, -0.057048969103725, -2.018040600000000 ]- # 3 (O) - [ -2.026217958474712, 0.916362135118749, -0.406352661287884 ] - [ 0.954775471646148, -2.581670921525288, 0.696274644070235 ] - [ -0.449862508998240, 0.893282659103725, -2.018040600000000 ]- # 4 (O) - [ -2.026217956432381, -0.916362135118749, 0.406352661287884 ] - [ -0.954775470408190, -2.581670923567619, 0.696274644975888 ] - [ 0.449862507007348, 0.893282659103725, -2.018040600000000 ]- # 5 (O) - [ -1.632581331621427, 0.727509260000000, 0.399815200000000 ] - [ 0.689095922992584, -2.975307548378573, -0.700049049108917 ] - [ 0.548674221863745, -0.836233690000000, -2.018040600000000 ]- # 6 (O) - [ -3.253034032010402, 0.246472881242430, -0.806167861287884 ] - [ 0.208059541382894, -1.354854847989598, 0.003774404133029 ] - [ -0.998536728871093, -0.057048969103725, -2.018040600000000 ]- # 7 (O) - [ -1.632581330000000, -0.727509260000000, -0.399815200000000 ] - [ -0.689095920000000, -2.975307550000000, -0.700049050000000 ] - [ -0.548674220000000, -0.836233690000000, -2.018040600000000 ]- # 8 (O) - [ -3.253034031461079, -0.246472881242429, 0.806167861287884 ] - [ -0.208059545613436, -1.354854848538922, 0.003774405929765 ] - [ 0.998536728998240, -0.057048969103725, -2.018040600000000 ]- # 9 (O) - [ -2.026217958474712, 0.916362135118749, -0.406352661287884 ] - [ 0.954775471646148, -2.581670921525288, 0.696274644070235 ] - [ -0.449862508998240, 0.893282659103725, -2.018040600000000 ]- # 10 (O) - [ -2.026217956432381, -0.916362135118749, 0.406352661287884 ] - [ -0.954775470408190, -2.581670923567619, 0.696274644975888 ] - [ 0.449862507007348, 0.893282659103725, -2.018040600000000 ]- # 11 (O) - [ -1.632581331621427, 0.727509260000000, 0.399815200000000 ] - [ 0.689095922992584, -2.975307548378573, -0.700049049108917 ] - [ 0.548674221863745, -0.836233690000000, -2.018040600000000 ]- # 12 (O) - [ -3.253034032010402, 0.246472881242430, -0.806167861287884 ] - [ 0.208059541382894, -1.354854847989598, 0.003774404133029 ] - [ -0.998536728871093, -0.057048969103725, -2.018040600000000 ]- # 13 (O) - [ -1.707896040000000, -0.602342780000000, 0.114413220000000 ] - [ -0.602342780000000, -2.403421580000000, -0.066056500000000 ] - [ 0.146315160000000, -0.084475100000000, -2.332847420000000 ]- # 14 (O) - [ -2.751184344266141, -0.000000001672358, -0.000000002759338 ] - [ -0.000000004948532, -1.360133275733859, 0.132113005034311 ] - [ 0.000000002388277, 0.168950195537285, -2.332847420000000 ]- # 15 (O) - [ -1.707896045733859, 0.602342784261403, -0.114413217240662 ] - [ 0.602342782359487, -2.403421574266141, -0.066056505034311 ] - [ -0.146315162388277, -0.084475095537285, -2.332847420000000 ]- # 16 (O) - [ -1.707896040000000, -0.602342780000000, 0.114413220000000 ] - [ -0.602342780000000, -2.403421580000000, -0.066056500000000 ] - [ 0.146315160000000, -0.084475100000000, -2.332847420000000 ]- # 17 (O) - [ -2.751184344266141, -0.000000001672358, -0.000000002759338 ] - [ -0.000000004948532, -1.360133275733859, 0.132113005034311 ] - [ 0.000000002388277, 0.168950195537285, -2.332847420000000 ]- # 18 (O) - [ -1.707896045733859, 0.602342784261403, -0.114413217240662 ] - [ 0.602342782359487, -2.403421574266141, -0.066056505034311 ] - [ -0.146315162388277, -0.084475095537285, -2.332847420000000 ]- # 19 (Mg) - [ 2.429005790000000, 0.067311410000000, 0.000000000000000 ] - [ -0.067311410000000, 2.429005790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.880063610000000 ]- # 20 (Mg) - [ 2.429005790083521, -0.067311410144662, 0.000000000000000 ] - [ 0.067311409855338, 2.429005789916479, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.880063610000000 ]- # 21 (Mg) - [ 2.429005790000000, 0.067311410000000, 0.000000000000000 ] - [ -0.067311410000000, 2.429005790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.880063610000000 ]- # 22 (Mg) - [ 2.429005790083521, -0.067311410144662, 0.000000000000000 ] - [ 0.067311409855338, 2.429005789916479, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.880063610000000 ]- # 23 (Mg) - [ 2.406153210000000, 0.039615700000000, 0.000000000000000 ] - [ -0.039615700000000, 2.406153210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.467664610000000 ]- # 24 (Mg) - [ 2.406153210049156, -0.039615700085140, 0.000000000000000 ] - [ 0.039615699914860, 2.406153209950844, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.467664610000000 ]- # 25 (Mg) - [ 2.406153210000000, 0.039615700000000, 0.000000000000000 ] - [ -0.039615700000000, 2.406153210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.467664610000000 ]- # 26 (Mg) - [ 2.406153210049156, -0.039615700085140, 0.000000000000000 ] - [ 0.039615699914860, 2.406153209950844, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.467664610000000 ]- # 27 (Nb) - [ 5.160162520000000, 0.082733670000000, 0.000000000000000 ] - [ -0.082733670000000, 5.160162520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.205664700000000 ]- # 28 (Nb) - [ 5.160162520102658, -0.082733670177806, 0.000000000000000 ] - [ 0.082733669822193, 5.160162519897343, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.205664700000000 ]- # 29 (Nb) - [ 5.160162520000000, 0.082733670000000, 0.000000000000000 ] - 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