Materials id 11016 / RbCd(NO2)3 / R3 (146) ============================================================================== - Date page updated: 2018-4-17 - Space group type: R3 (146) / R 3 - Number of formula units (Z): 3 - Phonon raw data: :download:`mp-11016-20180417.tar.lzma <./mp-11016-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-11016/ `_ Phonon band structure ---------------------- .. image:: mp-11016-band.png Phonon DOS ----------- .. image:: mp-11016-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-11016-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 7.6403134599999998, 0.0000000000000000, 0.0000000000000000 ] # a - [ -3.8201567200000000, 6.6167055399999999, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 9.1944960400000006 ] # c points: - symbol: N # 1 coordinates: [ 0.2779180200000000, 0.1181153600000000, 0.1879157000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.8401973600000000, 0.7220819800000000, 0.1879157000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.8818846400000000, 0.1598026400000000, 0.1879157000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.9445846800000000, 0.4514487000000000, 0.5212490300000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.5068640200000000, 0.0554153200000000, 0.5212490300000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.5485513000000000, 0.4931359800000000, 0.5212490300000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.6112513500000000, 0.7847820300000000, 0.8545823700000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.1735306900000000, 0.3887486500000000, 0.8545823700000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.2152179700000000, 0.8264693100000000, 0.8545823700000000 ] mass: 14.006700 - symbol: O # 10 coordinates: [ 0.9372943400000000, 0.7124477800000000, 0.2938693300000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.2875522200000000, 0.2248465600000000, 0.2938693300000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.5633013300000000, 0.6628171700000000, 0.4969861700000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.3371828300000000, 0.9004841600000000, 0.4969861700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.0995158400000000, 0.4366986700000000, 0.4969861700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.7751534400000000, 0.0627056600000000, 0.2938693300000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.6039610100000000, 0.0457811200000000, 0.6272026600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.9542188800000000, 0.5581798900000000, 0.6272026600000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.2299680000000000, 0.9961505000000000, 0.8303195000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.0038495000000000, 0.2338175000000000, 0.8303195000000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.7661825000000000, 0.7700320000000000, 0.8303195000000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.4418201100000000, 0.3960389900000000, 0.6272026600000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.2706276700000000, 0.3791144500000000, 0.9605359900000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.6208855500000000, 0.8915132300000000, 0.9605359900000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.8966346700000000, 0.3294838400000000, 0.1636528300000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.6705161600000000, 0.5671508300000000, 0.1636528300000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.4328491700000000, 0.1033653300000000, 0.1636528300000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.1084867700000000, 0.7293723300000000, 0.9605359900000000 ] mass: 15.999400 - symbol: Rb # 28 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5457152500000000 ] mass: 85.467800 - symbol: Rb # 29 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8790485800000000 ] mass: 85.467800 - symbol: Rb # 30 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2123819200000000 ] mass: 85.467800 - symbol: Cd # 31 coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0134044400000000 ] mass: 112.411000 - symbol: Cd # 32 coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3467377800000000 ] mass: 112.411000 - symbol: Cd # 33 coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6800711100000000 ] mass: 112.411000 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 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