Materials id 18194 / TbLi(PO3)4 / C2/c (15) ============================================================================== - Date page updated: 2018-4-17 - Space group type: C2/c (15) / -C 2yc - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-18194-20180417.tar.lzma <./mp-18194-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-18194/ `_ Phonon band structure ---------------------- .. image:: mp-18194-band.png Phonon DOS ----------- .. image:: mp-18194-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-18194-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 16.2678319299999998, 0.0000000000000000, 0.0028889600000000 ] # a - [ 0.0000000000000000, 7.0148337900000000, 0.0000000000000000 ] # b - [ -5.6575783599999996, 0.0000000000000000, 7.7461136000000002 ] # c points: - symbol: Li # 1 coordinates: [ 0.5000000000000000, 0.2070524900000000, 0.2500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.5000000000000000, 0.7929475100000000, 0.7500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.0000000000000000, 0.7070524900000000, 0.2500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.0000000000000000, 0.2929475100000000, 0.7500000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.6124029200000000, 0.2172047400000000, 0.6824536600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.5641673600000000, 0.9985629900000000, 0.9259948800000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.4358326400000000, 0.9985629900000000, 0.5740051200000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.4358326400000000, 0.0014370100000000, 0.0740051200000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5641673600000000, 0.0014370100000000, 0.4259948800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.2551495000000000, 0.9237000900000000, 0.3522032100000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2448505000000000, 0.4237000900000000, 0.1477967900000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.7448505000000000, 0.0762999100000000, 0.6477967900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.7551495000000000, 0.5762999100000000, 0.8522032100000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.1557731200000000, 0.6264304500000000, 0.2344248200000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.4301622400000000, 0.4185576900000000, 0.2750552900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.8875970800000000, 0.7172047400000000, 0.8175463400000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3875970800000000, 0.7827952600000000, 0.3175463400000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.1124029200000000, 0.2827952600000000, 0.1824536600000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.5698377600000000, 0.5814423100000000, 0.7249447100000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.4301622400000000, 0.5814423100000000, 0.7750552900000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.5698377600000000, 0.4185576900000000, 0.2249447100000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.8442268800000000, 0.3735695500000000, 0.7655751800000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.6273593700000000, 0.6147665500000000, 0.5248189300000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.8726406300000000, 0.1147665500000000, 0.9751810700000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.3726406300000000, 0.3852334500000000, 0.4751810700000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.1273593700000000, 0.8852334500000000, 0.0248189300000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.6557731200000000, 0.8735695500000000, 0.7344248200000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.3442268800000000, 0.1264304500000000, 0.2655751800000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.1124029200000000, 0.7172047400000000, 0.6824536600000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.0641673600000000, 0.4985629900000000, 0.9259948800000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.9358326400000000, 0.4985629900000000, 0.5740051200000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.9358326400000000, 0.5014370100000000, 0.0740051200000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.0641673600000000, 0.5014370100000000, 0.4259948800000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.7551495000000000, 0.4237000900000000, 0.3522032100000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.7448505000000000, 0.9237000900000000, 0.1477967900000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.2448505000000000, 0.5762999100000000, 0.6477967900000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.2551495000000000, 0.0762999100000000, 0.8522032100000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.6557731200000000, 0.1264304500000000, 0.2344248200000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.9301622400000000, 0.9185576900000000, 0.2750552900000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.3875970800000000, 0.2172047400000000, 0.8175463400000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.8875970800000000, 0.2827952600000000, 0.3175463400000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.6124029200000000, 0.7827952600000000, 0.1824536600000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.0698377600000000, 0.0814423100000000, 0.7249447100000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.9301622400000000, 0.0814423100000000, 0.7750552900000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.0698377600000000, 0.9185576900000000, 0.2249447100000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.3442268800000000, 0.8735695500000000, 0.7655751800000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.1273593700000000, 0.1147665500000000, 0.5248189300000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.3726406300000000, 0.6147665500000000, 0.9751810700000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.8726406300000000, 0.8852334500000000, 0.4751810700000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.6273593700000000, 0.3852334500000000, 0.0248189300000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.1557731200000000, 0.3735695500000000, 0.7344248200000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.8442268800000000, 0.6264304500000000, 0.2655751800000000 ] mass: 15.999400 - symbol: P # 53 coordinates: [ 0.1366870300000000, 0.4487251800000000, 0.1147550100000000 ] mass: 30.973762 - symbol: P # 54 coordinates: [ 0.1456285600000000, 0.8520250400000000, 0.1947331200000000 ] mass: 30.973762 - symbol: P # 55 coordinates: [ 0.3543714400000000, 0.3520250400000000, 0.3052668800000000 ] mass: 30.973762 - symbol: P # 56 coordinates: [ 0.8543714400000000, 0.1479749600000000, 0.8052668800000000 ] mass: 30.973762 - symbol: P # 57 coordinates: [ 0.6456285600000000, 0.6479749600000000, 0.6947331200000000 ] mass: 30.973762 - symbol: P # 58 coordinates: [ 0.8633129700000000, 0.5512748200000001, 0.8852449900000000 ] mass: 30.973762 - symbol: P # 59 coordinates: [ 0.3633129700000000, 0.9487251799999999, 0.3852449900000000 ] mass: 30.973762 - symbol: P # 60 coordinates: [ 0.6366870300000000, 0.0512748200000000, 0.6147550100000000 ] mass: 30.973762 - symbol: P # 61 coordinates: [ 0.6366870300000000, 0.9487251799999999, 0.1147550100000000 ] mass: 30.973762 - symbol: P # 62 coordinates: [ 0.6456285600000000, 0.3520250400000000, 0.1947331200000000 ] mass: 30.973762 - symbol: P # 63 coordinates: [ 0.8543714400000000, 0.8520250400000000, 0.3052668800000000 ] mass: 30.973762 - symbol: P # 64 coordinates: [ 0.3543714400000000, 0.6479749600000000, 0.8052668800000000 ] mass: 30.973762 - symbol: P # 65 coordinates: [ 0.1456285600000000, 0.1479749600000000, 0.6947331200000000 ] mass: 30.973762 - symbol: P # 66 coordinates: [ 0.3633129700000000, 0.0512748200000000, 0.8852449900000000 ] mass: 30.973762 - symbol: P # 67 coordinates: [ 0.8633129700000000, 0.4487251800000000, 0.3852449900000000 ] mass: 30.973762 - symbol: P # 68 coordinates: [ 0.1366870300000000, 0.5512748200000001, 0.6147550100000000 ] mass: 30.973762 - symbol: Tb # 69 coordinates: [ 0.5000000000000000, 0.7048080600000000, 0.2500000000000000 ] mass: 158.925350 - symbol: Tb # 70 coordinates: [ 0.5000000000000000, 0.2951919400000000, 0.7500000000000000 ] mass: 158.925350 - symbol: Tb # 71 coordinates: [ 0.0000000000000000, 0.2048080600000000, 0.2500000000000000 ] mass: 158.925350 - symbol: Tb # 72 coordinates: [ 0.0000000000000000, 0.7951919400000000, 0.7500000000000000 ] mass: 158.925350 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 - 53 - 54 - 55 - 56 - 57 - 58 - 59 - 60 - 61 - 62 - 63 - 64 - 65 - 66 - 67 - 68 - 69 - 70 - 71 - 72 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