# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74cd3ecc-2634-4d0a-acc4-860254a09342/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 Nb2Zn4O9 / P-3c1 (165) / materials id 17808](https://mdr.nims.go.jp/datasets/c54f5dcd-c977-4836-a33e-d60835bd272d) ## 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: - [ 5.187421310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.593710660000000, 4.492438650000000, 0.000000000000000 ] # b - 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symbol: Nb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139424350000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.139424350000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.139424350000000 ] mass: 92.906380 reduced_to: 117 - symbol: Nb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.139424350000000 ] mass: 92.906380 reduced_to: 117born_effective_charge:- # 1 (O) - [ -2.008445030000000, 0.656194580000000, -0.243194810000000 ] - [ 0.656194580000000, -2.766153260000000, -0.140408590000000 ] - [ -0.266769570000000, -0.154019480000000, -2.566291820000000 ]- # 2 (O) - [ -2.008445026394339, -0.656194582419235, 0.243194811032175 ] - [ -0.656194573417307, -2.766153263605660, -0.140408587670877 ] - [ 0.266769567157345, -0.154019485517443, -2.566291820000000 ]- # 3 (O) - [ -3.145007378605660, -0.000000003067239, -0.000000001032175 ] - [ -0.000000001096219, -1.629590911394340, 0.280817177670877 ] - [ 0.000000002842655, 0.308038965517443, -2.566291820000000 ]- # 4 (O) - [ -2.008445030000000, 0.656194580000000, -0.243194810000000 ] - [ 0.656194580000000, -2.766153260000000, -0.140408590000000 ] - [ -0.266769570000000, -0.154019480000000, -2.566291820000000 ]- # 5 (O) - [ -2.008445026394339, -0.656194582419235, 0.243194811032175 ] - [ -0.656194573417307, -2.766153263605660, -0.140408587670877 ] - [ 0.266769567157345, -0.154019485517443, -2.566291820000000 ]- # 6 (O) - [ -3.145007378605660, -0.000000003067239, -0.000000001032175 ] - [ -0.000000001096219, -1.629590911394340, 0.280817177670877 ] - [ 0.000000002842655, 0.308038965517443, -2.566291820000000 ]- # 7 (O) - [ -1.816766770000000, 0.867721310000000, 0.560214270000000 ] - [ 0.805189530000000, -3.288135670000000, -0.817366140000000 ] - [ 0.647398850000000, -0.850580060000000, -2.088014960000000 ]- # 8 (O) - [ -3.644685087812516, 0.250159602976614, -0.987966979400875 ] - [ 0.187627823143711, -1.460217352187484, -0.076476718506487 ] - [ -1.060323361762161, -0.135373821583833, -2.088014960000000 ]- # 9 (O) - [ -2.195901802291878, -1.024083248804629, 0.427752709400875 ] - [ -1.086615016672320, -2.909000637708122, 0.893842858506487 ] - [ 0.412924511762161, 0.985953881583833, -2.088014960000000 ]- # 10 (O) - [ -1.816766768068485, -0.867721310000000, -0.560214270000000 ] - [ -0.805189526724788, -3.288135671931515, -0.817366141247016 ] - [ -0.647398848106641, -0.850580060000000, -2.088014960000000 ]- # 11 (O) - [ -3.644685087255671, -0.250159602976614, 0.987966979400875 ] - [ -0.187627828006255, -1.460217352744329, -0.076476716307310 ] - [ 1.060323362063498, -0.135373821583833, -2.088014960000000 ]- # 12 (O) - [ -2.195901804571450, 1.024083248804630, -0.427752709400875 ] - [ 1.086615018259651, -2.909000635428550, 0.893842857554326 ] - [ -0.412924513956858, 0.985953881583833, -2.088014960000000 ]- # 13 (O) - [ -2.195901804571450, 1.024083248804630, -0.427752709400875 ] - [ 1.086615018259651, -2.909000635428550, 0.893842857554326 ] - [ -0.412924513956858, 0.985953881583833, -2.088014960000000 ]- # 14 (O) - [ -3.644685087255671, -0.250159602976614, 0.987966979400875 ] - [ -0.187627828006255, -1.460217352744329, -0.076476716307310 ] - [ 1.060323362063498, -0.135373821583833, -2.088014960000000 ]- # 15 (O) - [ -1.816766768068485, -0.867721310000000, -0.560214270000000 ] - [ -0.805189526724788, -3.288135671931515, -0.817366141247016 ] - [ -0.647398848106641, -0.850580060000000, -2.088014960000000 ]- # 16 (O) - [ -2.195901802291878, -1.024083248804629, 0.427752709400875 ] - [ -1.086615016672320, -2.909000637708122, 0.893842858506487 ] - [ 0.412924511762161, 0.985953881583833, -2.088014960000000 ]- # 17 (O) - [ -3.644685087812516, 0.250159602976614, -0.987966979400875 ] - [ 0.187627823143711, -1.460217352187484, -0.076476718506487 ] - [ -1.060323361762161, -0.135373821583833, -2.088014960000000 ]- # 18 (O) - [ -1.816766770000000, 0.867721310000000, 0.560214270000000 ] - [ 0.805189530000000, -3.288135670000000, -0.817366140000000 ] - [ 0.647398850000000, -0.850580060000000, -2.088014960000000 ]- # 19 (Zn) - [ 2.661735950000000, -0.048956520000000, 0.000000000000000 ] - [ 0.048956520000000, 2.661735950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.903159430000000 ]- # 20 (Zn) - [ 2.661735949827350, 0.048956520299039, 0.000000000000000 ] - [ -0.048956519700961, 2.661735950172651, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.903159430000000 ]- # 21 (Zn) - [ 2.661735950000000, -0.048956520000000, 0.000000000000000 ] - [ 0.048956520000000, 2.661735950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.903159430000000 ]- # 22 (Zn) - [ 2.661735949827350, 0.048956520299039, 0.000000000000000 ] - [ -0.048956519700961, 2.661735950172651, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.903159430000000 ]- # 23 (Zn) - [ 2.656860040000000, -0.080175200000000, 0.000000000000000 ] - [ 0.080175200000000, 2.656860040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880391670000000 ]- # 24 (Zn) - [ 2.656860039717254, 0.080175200489731, 0.000000000000000 ] - [ -0.080175199510269, 2.656860040282747, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880391670000000 ]- # 25 (Zn) - [ 2.656860040000000, -0.080175200000000, 0.000000000000000 ] - [ 0.080175200000000, 2.656860040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880391670000000 ]- # 26 (Zn) - [ 2.656860039717254, 0.080175200489731, 0.000000000000000 ] - [ -0.080175199510269, 2.656860040282747, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.880391670000000 ]- # 27 (Nb) - [ 5.919706380000000, 0.118081210000000, 0.000000000000000 ] - [ -0.118081220000000, 5.919706380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.329931520000000 ]- # 28 (Nb) - [ 5.919706384746553, -0.118081218221271, 0.000000000000000 ] - [ 0.118081211778729, 5.919706375253447, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.329931520000000 ]- # 29 (Nb) - [ 5.919706380000000, 0.118081210000000, 0.000000000000000 ] - 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