Materials id 6089 / BaZn2(PO4)2 / P2_1/c (14) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1/c (14) / -P 2ybc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-6089-20180417.tar.lzma <./mp-6089-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6089/ `_ Phonon band structure ---------------------- .. image:: mp-6089-band.png Phonon DOS ----------- .. image:: mp-6089-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6089-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 8.5836990300000000, 0.0000000000000000, -0.0062449500000000 ] # a - [ 0.0000000000000000, 9.7773694399999993, 0.0000000000000000 ] # b - [ -0.2449729900000000, 0.0000000000000000, 9.1508246399999997 ] # c points: - symbol: O # 1 coordinates: [ 0.2722145600000000, 0.5779686800000000, 0.6935701200000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.7277854400000000, 0.0779686800000000, 0.8064298800000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.7277854400000000, 0.4220313200000000, 0.3064298800000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.2722145600000000, 0.9220313200000000, 0.1935701200000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.2049790300000000, 0.3485854800000000, 0.9904732500000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.7950209700000000, 0.8485854800000000, 0.5095267500000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.7950209700000000, 0.6514145200000000, 0.0095267500000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.2049790300000000, 0.1514145200000000, 0.4904732500000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5548125699999999, 0.3085336000000000, 0.1159842900000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.4451874300000000, 0.8085336000000000, 0.3840157100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.4451874300000000, 0.6914664000000000, 0.8840157100000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5548125699999999, 0.1914664000000000, 0.6159842900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.9229819200000000, 0.3041078400000000, 0.0459041800000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.0770180800000000, 0.8041078400000000, 0.4540958200000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.0770180800000000, 0.6958921600000000, 0.9540958200000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.9229819200000000, 0.1958921600000000, 0.5459041800000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.4557011900000000, 0.1324490300000000, 0.8718582300000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.5442988100000000, 0.6324490300000000, 0.6281417700000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.5442988100000000, 0.8675509700000000, 0.1281417700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.4557011900000000, 0.3675509700000000, 0.3718582300000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.9925464400000000, 0.1103054100000000, 0.2970446900000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.0074535600000000, 0.6103054100000000, 0.2029553100000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.0074535600000000, 0.8896945900000000, 0.7029553100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.9925464400000000, 0.3896945900000000, 0.7970446900000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.5072198900000000, 0.0524811600000000, 0.3061956100000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.4927801100000000, 0.5524811600000000, 0.1938043900000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.4927801100000000, 0.9475188400000000, 0.6938043900000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.5072198900000000, 0.4475188400000000, 0.8061956100000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.0581554000000000, 0.3541589400000000, 0.3752356500000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.9418446000000000, 0.8541589400000000, 0.1247643500000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.9418446000000000, 0.6458410600000000, 0.6247643500000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.0581554000000000, 0.1458410600000000, 0.8752356500000000 ] mass: 15.999400 - symbol: P # 33 coordinates: [ 0.5588485200000000, 0.4120495300000000, 0.2428957100000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.4411514800000000, 0.9120495300000000, 0.2571042900000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.5588485200000000, 0.0879504700000000, 0.7428957100000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.4411514800000000, 0.5879504700000000, 0.7571042900000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.0483957600000000, 0.2970327600000000, 0.9268891700000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.9516042400000000, 0.7970327600000000, 0.5731108300000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.9516042400000000, 0.7029672400000000, 0.0731108300000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.0483957600000000, 0.2029672400000000, 0.4268891700000000 ] mass: 30.973762 - symbol: Zn # 41 coordinates: [ 0.4167097600000000, 0.3187273200000000, 0.9414567000000000 ] mass: 65.409000 - symbol: Zn # 42 coordinates: [ 0.5832902400000000, 0.6812726800000000, 0.0585433000000000 ] mass: 65.409000 - symbol: Zn # 43 coordinates: [ 0.9276798300000000, 0.4251026300000000, 0.2098887900000000 ] mass: 65.409000 - symbol: Zn # 44 coordinates: [ 0.5832902400000000, 0.8187273200000000, 0.5585433000000000 ] mass: 65.409000 - symbol: Zn # 45 coordinates: [ 0.0723201700000000, 0.5748973700000000, 0.7901112100000000 ] mass: 65.409000 - symbol: Zn # 46 coordinates: [ 0.9276798300000000, 0.0748973700000000, 0.7098887900000000 ] mass: 65.409000 - symbol: Zn # 47 coordinates: [ 0.0723201700000000, 0.9251026300000000, 0.2901112100000000 ] mass: 65.409000 - symbol: Zn # 48 coordinates: [ 0.4167097600000000, 0.1812726800000000, 0.4414567000000000 ] mass: 65.409000 - symbol: Ba # 49 coordinates: [ 0.7464001300000001, 0.0835884700000000, 0.1046897300000000 ] mass: 137.327000 - symbol: Ba # 50 coordinates: [ 0.2535998700000000, 0.5835884700000000, 0.3953102700000000 ] mass: 137.327000 - symbol: Ba # 51 coordinates: [ 0.2535998700000000, 0.9164115300000000, 0.8953102700000000 ] mass: 137.327000 - symbol: Ba # 52 coordinates: [ 0.7464001300000001, 0.4164115300000000, 0.6046897300000000 ] mass: 137.327000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 - 45 - 46 - 47 - 48 - 49 - 50 - 51 - 52 Citation ----------- .. _the Materials Project: https://www.materialsproject.org/ .. _the Materials Project citation: https://materialsproject.org/citing .. _SeeK-path: http://materialscloud.org/tools/seekpath .. The initial crystal structure used to perform phonon calculation is obtained from `the Materials Project`_. The phonon band structure paths are determined using `SeeK-path`_. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at :ref:`crystal_structure_and_citation`. License -------------- The contents of this web page are licensed under a `Creative Commons 4.0 Attribution International License `_. .. image :: https://i.creativecommons.org/l/by/4.0/88x31.png :target: http://creativecommons.org/licenses/by/4.0/ :alt: license