Materials id 6290 / NaInP2O7 / 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-6290-20180417.tar.lzma <./mp-6290-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6290/ `_ Phonon band structure ---------------------- .. image:: mp-6290-band.png Phonon DOS ----------- .. image:: mp-6290-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6290-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.5281608499999999, 0.0000000000000000, -0.0101596000000000 ] # a - [ 0.0000000000000000, 8.2027126999999993, 0.0000000000000000 ] # b - [ -3.7057199800000000, 0.0000000000000000, 9.1393192299999999 ] # c points: - symbol: O # 1 coordinates: [ 0.6253874100000000, 0.8911660500000000, 0.8940652400000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.9683949700000000, 0.4111506300000000, 0.6271741600000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.0316050300000000, 0.9111506300000000, 0.8728258400000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.0316050300000000, 0.5888493700000000, 0.3728258400000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.9683949700000000, 0.0888493700000000, 0.1271741600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.1287057600000000, 0.1645290000000000, 0.5661988800000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.8712942400000000, 0.6645290000000000, 0.9338011200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.8712942400000000, 0.8354710000000000, 0.4338011200000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.8185587900000000, 0.3710905500000000, 0.0922869200000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.1814412100000000, 0.8710905500000000, 0.4077130800000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.1814412100000000, 0.6289094500000000, 0.9077130799999999 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.8185587900000000, 0.1289094500000000, 0.5922869200000001 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.8241995300000000, 0.2235004000000000, 0.8735359100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.1758004700000000, 0.7235004000000000, 0.6264640900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.1758004700000000, 0.7764996000000000, 0.1264640900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8241995300000000, 0.2764996000000000, 0.3735359100000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3005125400000000, 0.2119234400000000, 0.3868689100000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6994874599999999, 0.7119234400000000, 0.1131310900000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.6994874599999999, 0.7880765600000000, 0.6131310900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.5401356300000000, 0.5880644900000001, 0.8541700000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.3746125900000000, 0.1088339500000000, 0.1059347600000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.6253874100000000, 0.6088339500000000, 0.3940652400000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.3005125400000000, 0.2880765600000000, 0.8868689100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.3746125900000000, 0.3911660500000000, 0.6059347600000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.5401356300000000, 0.9119355099999999, 0.3541700000000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.4598643700000000, 0.4119355100000000, 0.1458300000000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.4598643700000000, 0.0880644900000000, 0.6458300000000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.1287057600000000, 0.3354710000000000, 0.0661988800000000 ] mass: 15.999400 - symbol: Na # 29 coordinates: [ 0.7147359800000000, 0.4780201100000000, 0.7133570000000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.7147359800000000, 0.0219798900000000, 0.2133570000000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.2852640200000000, 0.9780201100000000, 0.7866430000000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.2852640200000000, 0.5219798900000000, 0.2866430000000000 ] mass: 22.989769 - symbol: P # 33 coordinates: [ 0.6729505300000000, 0.7158923900000000, 0.9518712100000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.9250652800000000, 0.2479249700000000, 0.0384751400000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.0749347200000000, 0.7479249700000000, 0.4615248600000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.0749347200000000, 0.7520750300000000, 0.9615248600000000 ] mass: 30.973762 - symbol: P # 37 coordinates: [ 0.9250652800000000, 0.2520750300000000, 0.5384751400000000 ] mass: 30.973762 - symbol: P # 38 coordinates: [ 0.3270494700000000, 0.2841076100000000, 0.0481287900000000 ] mass: 30.973762 - symbol: P # 39 coordinates: [ 0.3270494700000000, 0.2158923900000000, 0.5481287900000000 ] mass: 30.973762 - symbol: P # 40 coordinates: [ 0.6729505300000000, 0.7841076100000000, 0.4518712100000000 ] mass: 30.973762 - symbol: In # 41 coordinates: [ 0.2534475800000000, 0.5034465600000000, 0.7506586500000000 ] mass: 114.818000 - symbol: In # 42 coordinates: [ 0.7465524200000000, 0.0034465600000000, 0.7493413500000000 ] mass: 114.818000 - symbol: In # 43 coordinates: [ 0.7465524200000000, 0.4965534400000000, 0.2493413500000000 ] mass: 114.818000 - symbol: In # 44 coordinates: [ 0.2534475800000000, 0.9965534400000000, 0.2506586500000000 ] 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 - 21 - 22 - 23 - 24 - 25 - 26 - 27 - 28 - 29 - 30 - 31 - 32 - 33 - 34 - 35 - 36 - 37 - 38 - 39 - 40 - 41 - 42 - 43 - 44 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