Materials id 17100 / In2P2O7 / 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-17100-20180417.tar.lzma <./mp-17100-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-17100/ `_ Phonon band structure ---------------------- .. image:: mp-17100-band.png Phonon DOS ----------- .. image:: mp-17100-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-17100-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.5079789400000001, 0.0000000000000000, -0.0105567300000000 ] # a - [ 0.0000000000000000, 10.5051949100000002, 0.0000000000000000 ] # b - [ -2.3925398900000001, 0.0000000000000000, 8.1579318000000001 ] # c points: - symbol: O # 1 coordinates: [ 0.1854817800000000, 0.3938096900000000, 0.9778729100000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.8145182200000000, 0.8938096900000000, 0.5221270900000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.8145182200000000, 0.6061903100000000, 0.0221270900000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.1854817800000000, 0.1061903100000000, 0.4778729100000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.8664028600000000, 0.4192726500000000, 0.7663126300000001 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.1335971400000000, 0.9192726500000000, 0.7336873699999999 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.1335971400000000, 0.5807273500000000, 0.2336873700000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.8664028600000000, 0.0807273500000000, 0.2663126300000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.1595528600000000, 0.4275127400000000, 0.6811813000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.8404471400000000, 0.9275127399999999, 0.8188187000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.8404471400000000, 0.5724872600000001, 0.3188187000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.1595528600000000, 0.0724872600000000, 0.1811813000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.4288051700000000, 0.2693700600000000, 0.7514641100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.5711948300000000, 0.7693700600000000, 0.7485358900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.5711948300000000, 0.7306299400000000, 0.2485358900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.4288051700000000, 0.2306299400000000, 0.2514641100000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3685645800000000, 0.0934817800000000, 0.9976389100000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6314354200000000, 0.5934817800000000, 0.5023610900000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.6314354200000000, 0.9065182200000000, 0.0023610900000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.3685645800000000, 0.4065182200000000, 0.4976389100000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.0414995800000000, 0.2191037700000000, 0.7668159300000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.9585004200000000, 0.7191037700000000, 0.7331840700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.9585004200000000, 0.7808962300000000, 0.2331840700000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.0414995800000000, 0.2808962300000000, 0.2668159300000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.5105513600000000, 0.0047553300000000, 0.7184984700000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.4894486400000000, 0.5047553299999999, 0.7815015300000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.4894486400000000, 0.9952446700000001, 0.2815015300000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.5105513600000000, 0.4952446700000000, 0.2184984700000000 ] mass: 15.999400 - symbol: P # 29 coordinates: [ 0.0603871900000000, 0.3615891600000000, 0.8080774100000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.9396128100000000, 0.8615891600000000, 0.6919225900000000 ] mass: 30.973762 - symbol: P # 31 coordinates: [ 0.9396128100000000, 0.6384108400000000, 0.1919225900000000 ] mass: 30.973762 - symbol: P # 32 coordinates: [ 0.0603871900000000, 0.1384108400000000, 0.3080774100000000 ] mass: 30.973762 - symbol: P # 33 coordinates: [ 0.3690271300000000, 0.4010402300000000, 0.6740911800000000 ] mass: 30.973762 - symbol: P # 34 coordinates: [ 0.6309728700000000, 0.9010402300000000, 0.8259088200000000 ] mass: 30.973762 - symbol: P # 35 coordinates: [ 0.6309728700000000, 0.5989597700000000, 0.3259088200000000 ] mass: 30.973762 - symbol: P # 36 coordinates: [ 0.3690271300000000, 0.0989597700000000, 0.1740911800000000 ] mass: 30.973762 - symbol: In # 37 coordinates: [ 0.6666427900000000, 0.3222442500000000, 0.0628510400000000 ] mass: 114.818000 - symbol: In # 38 coordinates: [ 0.3333572100000000, 0.8222442500000000, 0.4371489600000000 ] mass: 114.818000 - symbol: In # 39 coordinates: [ 0.3333572100000000, 0.6777557500000000, 0.9371489600000000 ] mass: 114.818000 - symbol: In # 40 coordinates: [ 0.6666427900000000, 0.1777557500000000, 0.5628510400000000 ] mass: 114.818000 - symbol: In # 41 coordinates: [ 0.2613304400000000, 0.4008122700000000, 0.2404025200000000 ] mass: 114.818000 - symbol: In # 42 coordinates: [ 0.7386695599999999, 0.9008122700000000, 0.2595974800000000 ] mass: 114.818000 - symbol: In # 43 coordinates: [ 0.7386695599999999, 0.5991877300000000, 0.7595974800000000 ] mass: 114.818000 - symbol: In # 44 coordinates: [ 0.2613304400000000, 0.0991877300000000, 0.7404025200000000 ] 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