Materials id 6772 / CaBe2(PO4)2 / 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-6772-20180417.tar.lzma <./mp-6772-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-6772/ `_ Phonon band structure ---------------------- .. image:: mp-6772-band.png Phonon DOS ----------- .. image:: mp-6772-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-6772-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.7890754600000003, 0.0000000000000000, -0.0001560200000000 ] # a - [ 0.0000000000000000, 8.7898113599999999, 0.0000000000000000 ] # b - [ -0.0657011900000000, 0.0000000000000000, 8.3089208100000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.4299920200000000, 0.1945033300000000, 0.9449727700000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.9305903200000000, 0.0779216500000000, 0.2336826300000000 ] mass: 9.012182 - symbol: Be # 3 coordinates: [ 0.0694096800000000, 0.5779216500000000, 0.2663173700000000 ] mass: 9.012182 - symbol: Be # 4 coordinates: [ 0.0694096800000000, 0.9220783500000000, 0.7663173700000000 ] mass: 9.012182 - symbol: Be # 5 coordinates: [ 0.9305903200000000, 0.4220783500000000, 0.7336826300000000 ] mass: 9.012182 - symbol: Be # 6 coordinates: [ 0.5700079800000000, 0.6945033300000000, 0.5550272300000000 ] mass: 9.012182 - symbol: Be # 7 coordinates: [ 0.5700079800000000, 0.8054966700000000, 0.0550272300000000 ] mass: 9.012182 - symbol: Be # 8 coordinates: [ 0.4299920200000000, 0.3054966700000000, 0.4449727700000000 ] mass: 9.012182 - symbol: O # 9 coordinates: [ 0.7417637600000000, 0.0777200100000000, 0.3178918100000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.7417637600000000, 0.4222799900000000, 0.8178918100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2582362400000000, 0.9222799900000000, 0.6821081900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.2582362400000000, 0.5777200100000000, 0.1821081900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.2398032600000000, 0.3475185300000000, 0.4983730400000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.7601967400000000, 0.8475185300000000, 0.0016269600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.7601967400000000, 0.6524814700000000, 0.5016269600000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.2398032600000000, 0.1524814700000000, 0.9983730400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.9307628600000000, 0.1917286500000000, 0.0814097300000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.0692371400000000, 0.6917286499999999, 0.4185902700000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.0692371400000000, 0.8082713500000001, 0.9185902700000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.9307628600000000, 0.3082713500000000, 0.5814097300000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.5070795500000000, 0.0753259000000000, 0.8120356100000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.4929204500000000, 0.5753258999999999, 0.6879643900000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.4929204500000000, 0.9246741000000001, 0.1879643900000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.5070795500000000, 0.4246741000000000, 0.3120356100000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.9943094400000000, 0.0884895400000000, 0.8078357500000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.0056905600000000, 0.5884895400000000, 0.6921642500000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.0056905600000000, 0.9115104600000000, 0.1921642500000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.9943094400000000, 0.4115104600000000, 0.3078357500000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.4354726000000000, 0.3675074500000000, 0.8728880700000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.5645274000000000, 0.8675074500000000, 0.6271119300000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.5645274000000000, 0.6324925500000000, 0.1271119300000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.4354726000000000, 0.1324925500000000, 0.3728880700000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.0579757700000000, 0.3640844100000000, 0.8781660900000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.9420242300000000, 0.8640844100000000, 0.6218339100000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.9420242300000000, 0.6359155900000000, 0.1218339100000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.0579757700000000, 0.1359155900000000, 0.3781660900000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.5653401300000001, 0.3062894600000000, 0.5966319200000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.4346598700000000, 0.8062894600000000, 0.9033680800000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.4346598700000000, 0.6937105400000000, 0.4033680800000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.5653401300000001, 0.1937105400000000, 0.0966319200000000 ] mass: 15.999400 - symbol: P # 41 coordinates: [ 0.0607655400000000, 0.3024876800000000, 0.4416538300000000 ] mass: 30.973762 - symbol: P # 42 coordinates: [ 0.9392344600000000, 0.8024876800000000, 0.0583461700000000 ] mass: 30.973762 - symbol: P # 43 coordinates: [ 0.9392344600000000, 0.6975123200000000, 0.5583461700000000 ] mass: 30.973762 - symbol: P # 44 coordinates: [ 0.0607655400000000, 0.1975123200000000, 0.9416538300000000 ] mass: 30.973762 - symbol: P # 45 coordinates: [ 0.5604955400000000, 0.0818145300000000, 0.2387269400000000 ] mass: 30.973762 - symbol: P # 46 coordinates: [ 0.4395044600000000, 0.5818145300000001, 0.2612730600000000 ] mass: 30.973762 - symbol: P # 47 coordinates: [ 0.4395044600000000, 0.9181854699999999, 0.7612730599999999 ] mass: 30.973762 - symbol: P # 48 coordinates: [ 0.5604955400000000, 0.4181854700000000, 0.7387269400000001 ] mass: 30.973762 - symbol: Ca # 49 coordinates: [ 0.7560583100000000, 0.4141926100000000, 0.1148231200000000 ] mass: 40.078000 - symbol: Ca # 50 coordinates: [ 0.2439416900000000, 0.9141926100000000, 0.3851768800000000 ] mass: 40.078000 - symbol: Ca # 51 coordinates: [ 0.2439416900000000, 0.5858073900000000, 0.8851768800000001 ] mass: 40.078000 - symbol: Ca # 52 coordinates: [ 0.7560583100000000, 0.0858073900000000, 0.6148231199999999 ] mass: 40.078000 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 - 49 - 50 - 51 - 52 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