Materials id 2131 / SrN6 / Fddd (70) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Fddd (70) / F 2 2 -1d - Number of formula units (Z): 8 - Phonon raw data: :download:`mp-2131-20180417.tar.lzma <./mp-2131-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-2131/ `_ Phonon band structure ---------------------- .. image:: mp-2131-band.png Phonon DOS ----------- .. image:: mp-2131-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-2131-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.1046529999999999, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 11.5058771499999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 11.7027552400000001 ] # c points: - 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symbol: N # 11 coordinates: [ 0.8983413800000000, 0.1842094400000000, 0.6260562900000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.3983413800000000, 0.3157905600000000, 0.3739437100000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.6016586200000000, 0.8157905600000001, 0.1260562900000000 ] mass: 14.006700 - symbol: N # 14 coordinates: [ 0.1016586200000000, 0.6842094399999999, 0.8739437100000000 ] mass: 14.006700 - symbol: N # 15 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.8751223400000000 ] mass: 14.006700 - symbol: N # 16 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.1248776600000000 ] mass: 14.006700 - symbol: N # 17 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3748776600000000 ] mass: 14.006700 - symbol: N # 18 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1251223400000000 ] mass: 14.006700 - symbol: N # 19 coordinates: [ 0.8516586200000000, 0.0657905600000000, 0.1239437100000000 ] mass: 14.006700 - symbol: N # 20 coordinates: [ 0.3516586200000000, 0.9342094399999999, 0.3760562900000000 ] mass: 14.006700 - symbol: N # 21 coordinates: [ 0.6483413800000000, 0.0657905600000000, 0.3760562900000000 ] mass: 14.006700 - symbol: N # 22 coordinates: [ 0.1483413800000000, 0.9342094399999999, 0.1239437100000000 ] mass: 14.006700 - symbol: N # 23 coordinates: [ 0.8983413800000000, 0.6842094399999999, 0.1260562900000000 ] mass: 14.006700 - symbol: N # 24 coordinates: [ 0.3983413800000000, 0.8157905600000001, 0.8739437100000000 ] mass: 14.006700 - symbol: N # 25 coordinates: [ 0.1016586200000000, 0.3157905600000000, 0.1260562900000000 ] mass: 14.006700 - symbol: N # 26 coordinates: [ 0.6016586200000000, 0.1842094400000000, 0.8739437100000000 ] mass: 14.006700 - symbol: N # 27 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.8751223400000000 ] mass: 14.006700 - symbol: N # 28 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.1248776600000000 ] mass: 14.006700 - symbol: N # 29 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3748776600000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1251223400000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.3516586200000000, 0.5657905600000001, 0.1239437100000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.8516586200000000, 0.4342094400000000, 0.3760562900000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.1483413800000000, 0.5657905600000001, 0.3760562900000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.6483413800000000, 0.4342094400000000, 0.1239437100000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.3983413800000000, 0.1842094400000000, 0.1260562900000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.8983413800000000, 0.3157905600000000, 0.8739437100000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.1016586200000000, 0.8157905600000001, 0.6260562900000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.6016586200000000, 0.6842094399999999, 0.3739437100000000 ] mass: 14.006700 - symbol: N # 39 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.3751223400000000 ] mass: 14.006700 - symbol: N # 40 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.6248776600000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8748776600000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6251223400000000 ] mass: 14.006700 - symbol: N # 43 coordinates: [ 0.3516586200000000, 0.0657905600000000, 0.6239437100000000 ] mass: 14.006700 - symbol: N # 44 coordinates: [ 0.8516586200000000, 0.9342094399999999, 0.8760562900000000 ] mass: 14.006700 - symbol: N # 45 coordinates: [ 0.1483413800000000, 0.0657905600000000, 0.8760562900000000 ] mass: 14.006700 - symbol: N # 46 coordinates: [ 0.6483413800000000, 0.9342094399999999, 0.6239437100000000 ] mass: 14.006700 - symbol: N # 47 coordinates: [ 0.3983413800000000, 0.6842094399999999, 0.6260562900000000 ] mass: 14.006700 - symbol: N # 48 coordinates: [ 0.8983413800000000, 0.8157905600000001, 0.3739437100000000 ] mass: 14.006700 - symbol: Sr # 49 coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ] mass: 87.620000 - symbol: Sr # 50 coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ] mass: 87.620000 - symbol: Sr # 51 coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ] mass: 87.620000 - symbol: Sr # 52 coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 53 coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ] mass: 87.620000 - symbol: Sr # 54 coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ] mass: 87.620000 - symbol: Sr # 55 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ] mass: 87.620000 - symbol: Sr # 56 coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ] mass: 87.620000 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 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