Materials id 3928 / Na5P3O10 / C2/c (15) ============================================================================== - Date page updated: 2018-4-17 - Space group type: C2/c (15) / -C 2yc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-3928-20180417.tar.lzma <./mp-3928-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-3928/ `_ Phonon band structure ---------------------- .. image:: mp-3928-band.png Phonon DOS ----------- .. image:: mp-3928-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-3928-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 16.0074399800000009, 0.0000000000000000, 0.0649969800000000 ] # a - [ 0.0000000000000000, 5.2299083199999998, 0.0000000000000000 ] # b - [ -0.6387428900000000, 0.0000000000000000, 11.2258332900000006 ] # c points: - 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symbol: P # 61 coordinates: [ 0.1465499400000000, 0.8020748800000000, 0.9011025800000000 ] mass: 30.973762 - symbol: P # 62 coordinates: [ 0.3534500600000000, 0.3020748800000000, 0.5988974200000000 ] mass: 30.973762 - symbol: P # 63 coordinates: [ 0.3534500600000000, 0.6979251200000000, 0.0988974200000000 ] mass: 30.973762 - symbol: P # 64 coordinates: [ 0.1465499400000000, 0.1979251200000000, 0.4011025800000000 ] mass: 30.973762 - symbol: P # 65 coordinates: [ 0.0000000000000000, 0.6946996400000000, 0.7500000000000000 ] mass: 30.973762 - symbol: P # 66 coordinates: [ 0.0000000000000000, 0.3053003600000000, 0.2500000000000000 ] mass: 30.973762 - symbol: P # 67 coordinates: [ 0.6465499400000000, 0.3020748800000000, 0.9011025800000000 ] mass: 30.973762 - symbol: P # 68 coordinates: [ 0.8534500600000000, 0.8020748800000000, 0.5988974200000000 ] mass: 30.973762 - symbol: P # 69 coordinates: [ 0.8534500600000000, 0.1979251200000000, 0.0988974200000000 ] mass: 30.973762 - symbol: P # 70 coordinates: [ 0.6465499400000000, 0.6979251200000000, 0.4011025800000000 ] mass: 30.973762 - symbol: P # 71 coordinates: [ 0.5000000000000000, 0.1946996400000000, 0.7500000000000000 ] mass: 30.973762 - symbol: P # 72 coordinates: [ 0.5000000000000000, 0.8053003600000000, 0.2500000000000000 ] mass: 30.973762 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 - 53 - 54 - 55 - 56 - 57 - 58 - 59 - 60 - 61 - 62 - 63 - 64 - 65 - 66 - 67 - 68 - 69 - 70 - 71 - 72 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