Materials id 16690 / K2NdP2S7 / 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-16690-20180417.tar.lzma <./mp-16690-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-16690/ `_ Phonon band structure ---------------------- .. image:: mp-16690-band.png Phonon DOS ----------- .. image:: mp-16690-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-16690-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 9.0310053799999999, 0.0000000000000000, 0.0901882200000000 ] # a - [ 0.0000000000000000, 6.8213801099999998, 0.0000000000000000 ] # b - [ -6.8775368099999996, 0.0000000000000000, 19.5496626199999994 ] # c points: - symbol: P # 1 coordinates: [ 0.9620321900000000, 0.0106867900000000, 0.0453297500000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.0379678100000000, 0.9893132100000001, 0.9546702500000001 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.9620321900000000, 0.4893132100000000, 0.5453297499999999 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.0379678100000000, 0.5106867899999999, 0.4546702500000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.5699716900000000, 0.5142030900000000, 0.1694003500000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.4300283100000000, 0.0142030900000000, 0.3305996500000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.4300283100000000, 0.4857969100000000, 0.8305996500000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.5699716900000000, 0.9857969100000000, 0.6694003500000000 ] mass: 30.973762 - symbol: S # 9 coordinates: [ 0.2718796800000000, 0.9644114800000000, 0.9936805600000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.7281203200000000, 0.4644114800000000, 0.5063194400000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.7281203200000000, 0.0355885200000000, 0.0063194400000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.2718796800000000, 0.5355885200000000, 0.4936805600000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.9235961300000000, 0.7458194400000000, 0.4017545600000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.0764038700000000, 0.2458194400000000, 0.0982454400000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.0764038700000000, 0.2541805600000000, 0.5982454400000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.9235961300000000, 0.7541805600000000, 0.9017545600000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.0446817400000000, 0.7642349600000000, 0.1005587100000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.0446817400000000, 0.7357650400000000, 0.6005587100000001 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.9553182600000000, 0.2642349600000000, 0.3994412900000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.9553182600000000, 0.2357650400000000, 0.8994412899999999 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.4882104000000000, 0.7257367100000000, 0.8922592000000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.5117896000000000, 0.2257367100000000, 0.6077408000000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.5117896000000000, 0.2742632900000000, 0.1077408000000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.4882104000000000, 0.7742632900000000, 0.3922592000000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.5656405799999999, 0.7541498200000000, 0.6068406200000001 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.4343594200000000, 0.2541498200000000, 0.8931593799999999 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.4343594200000000, 0.2458501800000000, 0.3931593800000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.5656405799999999, 0.7458501800000000, 0.1068406200000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.2145666300000000, 0.9788038600000000, 0.2593818600000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.7854333700000000, 0.4788038600000000, 0.2406181400000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.7854333700000000, 0.0211961400000000, 0.7406181400000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.2145666300000000, 0.5211961400000000, 0.7593818600000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.4159247500000000, 0.9180665700000000, 0.7210631100000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.5840752500000000, 0.4180665700000000, 0.7789368900000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.5840752500000000, 0.0819334300000000, 0.2789368900000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.4159247500000000, 0.5819334300000000, 0.2210631100000000 ] mass: 32.065000 - symbol: K # 37 coordinates: [ 0.7535395200000000, 0.5098698300000000, 0.0101878000000000 ] mass: 39.098300 - symbol: K # 38 coordinates: [ 0.2464604800000000, 0.0098698300000000, 0.4898122000000000 ] mass: 39.098300 - symbol: K # 39 coordinates: [ 0.2464604800000000, 0.4901301700000000, 0.9898122000000000 ] mass: 39.098300 - symbol: K # 40 coordinates: [ 0.7535395200000000, 0.9901301700000000, 0.5101878000000000 ] mass: 39.098300 - symbol: K # 41 coordinates: [ 0.1611514200000000, 0.9647904800000000, 0.8111860200000000 ] mass: 39.098300 - symbol: K # 42 coordinates: [ 0.8388485800000000, 0.4647904800000000, 0.6888139800000000 ] mass: 39.098300 - symbol: K # 43 coordinates: [ 0.8388485800000000, 0.0352095200000000, 0.1888139800000000 ] mass: 39.098300 - symbol: K # 44 coordinates: [ 0.1611514200000000, 0.5352095200000000, 0.3111860200000000 ] mass: 39.098300 - symbol: Nd # 45 coordinates: [ 0.3417580300000000, 0.5309651200000000, 0.6500519200000000 ] mass: 144.242000 - symbol: Nd # 46 coordinates: [ 0.6582419700000000, 0.0309651200000000, 0.8499480800000000 ] mass: 144.242000 - symbol: Nd # 47 coordinates: [ 0.6582419700000000, 0.4690348800000000, 0.3499480800000000 ] mass: 144.242000 - symbol: Nd # 48 coordinates: [ 0.3417580300000000, 0.9690348800000000, 0.1500519200000000 ] mass: 144.242000 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 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