Materials id 20902 / InAg(PSe3)2 / P-31c (163) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P-31c (163) / -P 3 2c - Number of formula units (Z): 2 - Phonon raw data: :download:`mp-20902-20180417.tar.lzma <./mp-20902-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-20902/ `_ Phonon band structure ---------------------- .. image:: mp-20902-band.png Phonon DOS ----------- .. image:: mp-20902-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-20902-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 6.4505132500000002, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.2252566300000001, 5.5863083500000004, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 13.2890981900000007 ] # c points: - symbol: P # 1 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3351382900000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1648617100000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6648617100000001 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8351382899999999 ] mass: 30.973762 - symbol: Se # 5 coordinates: [ 0.6748616700000000, 0.0103531800000000, 0.1170916700000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.6748616700000000, 0.6645084999999999, 0.3829083300000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.3354915000000000, 0.0103531800000000, 0.3829083300000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.9896468200000000, 0.3251383300000000, 0.3829083300000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.6645084999999999, 0.6748616700000000, 0.8829083300000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.0103531800000000, 0.3354915000000000, 0.8829083300000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.3251383300000000, 0.9896468200000000, 0.8829083300000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.3251383300000000, 0.3354915000000000, 0.6170916700000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.6645084999999999, 0.9896468200000000, 0.6170916700000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.0103531800000000, 0.6748616700000000, 0.6170916700000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.3354915000000000, 0.3251383300000000, 0.1170916700000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.9896468200000000, 0.6645084999999999, 0.1170916700000000 ] mass: 78.960000 - symbol: Ag # 17 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7500000000000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2500000000000000 ] mass: 107.868200 - symbol: In # 19 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ] mass: 114.818000 - symbol: In # 20 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ] mass: 114.818000 poscar_order: - 1 - 2 - 3 - 4 - 5 - 6 - 7 - 8 - 9 - 10 - 11 - 12 - 13 - 14 - 15 - 16 - 17 - 18 - 19 - 20 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