Materials id 12193 / Nd2Ti2O7 / P2_1 (4) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_1 (4) / P 2yb - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-12193-20180417.tar.lzma <./mp-12193-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-12193/ `_ Phonon band structure ---------------------- .. image:: mp-12193-band.png Phonon DOS ----------- .. image:: mp-12193-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-12193-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.6406336599999998, 0.0000000000000000, 0.0013101100000000 ] # a - [ 0.0000000000000000, 5.4497723799999997, 0.0000000000000000 ] # b - [ -1.9315804800000000, 0.0000000000000000, 12.9035605400000009 ] # c points: - symbol: O # 1 coordinates: [ 0.4557545700000000, 0.9805260600000000, 0.4808361900000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.5442454300000000, 0.4805260600000000, 0.5191638100000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.0339681400000000, 0.9816063700000000, 0.4792108600000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.9660318600000000, 0.4816063700000000, 0.5207891400000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.2772771800000000, 0.6878215400000000, 0.6093758100000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.7227228200000000, 0.1878215400000000, 0.3906241900000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.7727023400000000, 0.8336017300000000, 0.5914482800000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.2272976600000000, 0.3336017300000000, 0.4085517200000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.0675279900000000, 0.0648523500000000, 0.6809752300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.9324720100000000, 0.5648523500000000, 0.3190247700000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.5219598600000001, 0.0611368300000000, 0.6823796300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.4780401400000000, 0.5611368300000000, 0.3176203700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.9950485300000000, 0.5501715500000000, 0.7311165800000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.0049514700000000, 0.0501715500000000, 0.2688834200000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.6190392800000000, 0.5462491400000000, 0.7282336400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.3809607200000000, 0.0462491400000000, 0.2717663600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3256334900000000, 0.3141805000000000, 0.8043839500000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.6743665100000000, 0.8141805000000000, 0.1956160500000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.8271806600000000, 0.1496451500000000, 0.8062117400000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.1728193400000000, 0.6496451500000000, 0.1937882600000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.1271279600000000, 0.9254132500000000, 0.8881263800000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.3690869800000000, 0.9375236400000000, 0.0706303900000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.8728720400000000, 0.4254132500000000, 0.1118736200000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.4220472500000000, 0.4499910700000000, 0.0936499400000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.0904413700000000, 0.4203148600000000, 0.9424724300000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.9095586300000000, 0.9203148600000000, 0.0575275700000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.6309130200000000, 0.4375236400000000, 0.9293696100000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.5779527500000000, 0.9499910700000000, 0.9063500600000000 ] mass: 15.999400 - symbol: Ti # 29 coordinates: [ 0.0280871800000000, 0.7442130500000000, 0.6215767500000000 ] mass: 47.867000 - symbol: Ti # 30 coordinates: [ 0.9719128200000000, 0.2442130500000000, 0.3784232500000000 ] mass: 47.867000 - symbol: Ti # 31 coordinates: [ 0.5311947100000000, 0.7424124300000000, 0.6189793700000000 ] mass: 47.867000 - symbol: Ti # 32 coordinates: [ 0.4688052900000000, 0.2424124300000000, 0.3810206300000000 ] mass: 47.867000 - symbol: Ti # 33 coordinates: [ 0.0851105500000000, 0.2122789600000000, 0.8257879000000000 ] mass: 47.867000 - symbol: Ti # 34 coordinates: [ 0.9148894500000000, 0.7122789600000000, 0.1742121000000000 ] mass: 47.867000 - symbol: Ti # 35 coordinates: [ 0.5725188300000000, 0.2204391100000000, 0.8200117099999999 ] mass: 47.867000 - symbol: Ti # 36 coordinates: [ 0.4274811700000000, 0.7204391100000000, 0.1799882900000000 ] mass: 47.867000 - symbol: Nd # 37 coordinates: [ 0.2704377400000000, 0.2453709100000000, 0.5889921200000000 ] mass: 144.242000 - symbol: Nd # 38 coordinates: [ 0.7295622600000000, 0.7453709100000000, 0.4110078800000000 ] mass: 144.242000 - symbol: Nd # 39 coordinates: [ 0.7818341500000000, 0.2582683200000000, 0.6221478900000000 ] mass: 144.242000 - symbol: Nd # 40 coordinates: [ 0.2181658500000000, 0.7582683200000000, 0.3778521100000000 ] mass: 144.242000 - symbol: Nd # 41 coordinates: [ 0.3550544600000000, 0.6496479300000000, 0.9294019400000000 ] mass: 144.242000 - symbol: Nd # 42 coordinates: [ 0.6449455400000000, 0.1496479300000000, 0.0705980600000000 ] mass: 144.242000 - symbol: Nd # 43 coordinates: [ 0.8509161600000000, 0.7213352600000000, 0.8824107100000000 ] mass: 144.242000 - symbol: Nd # 44 coordinates: [ 0.1490838400000000, 0.2213352600000000, 0.1175892900000000 ] 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 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