Materials id 14890 / Rb9Fe2S7 / P2_13 (198) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_13 (198) / P 2ac 2ab 3 - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-14890-20180417.tar.lzma <./mp-14890-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-14890/ `_ Phonon band structure ---------------------- .. image:: mp-14890-band.png Phonon DOS ----------- .. image:: mp-14890-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-14890-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 12.9458043499999995, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 12.9458043499999995, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 12.9458043499999995 ] # c points: - symbol: S # 1 coordinates: [ 0.1968606000000000, 0.3031394000000000, 0.6968606000000001 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.3031394000000000, 0.6968606000000001, 0.1968606000000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.6968606000000001, 0.1968606000000000, 0.3031394000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.8031393999999999, 0.8031393999999999, 0.8031393999999999 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.4204614500000000, 0.9523663000000000, 0.8169026900000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.9204614500000000, 0.5476337000000000, 0.1830973100000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.5795385500000000, 0.4523663000000000, 0.6830973100000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.5476337000000000, 0.1830973100000000, 0.9204614500000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.6830973100000000, 0.5795385500000000, 0.4523663000000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.1830973100000000, 0.9204614500000000, 0.5476337000000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.9523663000000000, 0.8169026900000000, 0.4204614500000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.8169026900000000, 0.4204614500000000, 0.9523663000000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.4523663000000000, 0.6830973100000000, 0.5795385500000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.0476337000000000, 0.3169026900000000, 0.0795385500000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.3169026900000000, 0.0795385500000000, 0.0476337000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.0795385500000000, 0.0476337000000000, 0.3169026900000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.5896475400000000, 0.9447721800000000, 0.3390144000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.0896475400000000, 0.5552278200000000, 0.6609856000000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.9103524600000000, 0.0552278200000000, 0.8390144000000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.5552278200000000, 0.6609856000000000, 0.0896475400000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.1609856000000000, 0.4103524600000000, 0.4447721800000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.6609856000000000, 0.0896475400000000, 0.5552278200000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.9447721800000000, 0.3390144000000000, 0.5896475400000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.3390144000000000, 0.5896475400000000, 0.9447721800000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.4447721800000000, 0.1609856000000000, 0.4103524600000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.0552278200000000, 0.8390144000000000, 0.9103524600000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.8390144000000000, 0.9103524600000000, 0.0552278200000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.4103524600000000, 0.4447721800000000, 0.1609856000000000 ] mass: 32.065000 - symbol: Fe # 29 coordinates: [ 0.0995783800000000, 0.4004216200000000, 0.5995783800000000 ] mass: 55.845000 - symbol: Fe # 30 coordinates: [ 0.4004216200000000, 0.5995783800000000, 0.0995783800000000 ] mass: 55.845000 - symbol: Fe # 31 coordinates: [ 0.5995783800000000, 0.0995783800000000, 0.4004216200000000 ] mass: 55.845000 - symbol: Fe # 32 coordinates: [ 0.9004216200000000, 0.9004216200000000, 0.9004216200000000 ] mass: 55.845000 - symbol: Fe # 33 coordinates: [ 0.4213412200000000, 0.0786587800000000, 0.9213412200000000 ] mass: 55.845000 - symbol: Fe # 34 coordinates: [ 0.0786587800000000, 0.9213412200000000, 0.4213412200000000 ] mass: 55.845000 - symbol: Fe # 35 coordinates: [ 0.9213412200000000, 0.4213412200000000, 0.0786587800000000 ] mass: 55.845000 - symbol: Fe # 36 coordinates: [ 0.5786587800000000, 0.5786587800000000, 0.5786587800000000 ] mass: 55.845000 - symbol: Rb # 37 coordinates: [ 0.9529856900000000, 0.2900180100000000, 0.3251553100000000 ] mass: 85.467800 - symbol: Rb # 38 coordinates: [ 0.5594040000000000, 0.4405960000000000, 0.9405960000000000 ] mass: 85.467800 - symbol: Rb # 39 coordinates: [ 0.4405960000000000, 0.9405960000000000, 0.5594040000000000 ] mass: 85.467800 - symbol: Rb # 40 coordinates: [ 0.0594040000000000, 0.0594040000000000, 0.0594040000000000 ] mass: 85.467800 - symbol: Rb # 41 coordinates: [ 0.7643550400000000, 0.7356449600000000, 0.2643550400000000 ] mass: 85.467800 - symbol: Rb # 42 coordinates: [ 0.7356449600000000, 0.2643550400000000, 0.7643550400000000 ] mass: 85.467800 - symbol: Rb # 43 coordinates: [ 0.2643550400000000, 0.7643550400000000, 0.7356449600000000 ] mass: 85.467800 - symbol: Rb # 44 coordinates: [ 0.2356449600000000, 0.2356449600000000, 0.2356449600000000 ] mass: 85.467800 - symbol: Rb # 45 coordinates: [ 0.5773764100000000, 0.9226235900000000, 0.0773764100000000 ] mass: 85.467800 - symbol: Rb # 46 coordinates: [ 0.9226235900000000, 0.0773764100000000, 0.5773764100000000 ] mass: 85.467800 - symbol: Rb # 47 coordinates: [ 0.0773764100000000, 0.5773764100000000, 0.9226235900000000 ] mass: 85.467800 - symbol: Rb # 48 coordinates: [ 0.4226235900000000, 0.4226235900000000, 0.4226235900000000 ] mass: 85.467800 - symbol: Rb # 49 coordinates: [ 0.3251553100000000, 0.9529856900000000, 0.2900180100000000 ] mass: 85.467800 - symbol: Rb # 50 coordinates: [ 0.8251553100000000, 0.5470143100000000, 0.7099819900000000 ] mass: 85.467800 - symbol: Rb # 51 coordinates: [ 0.6748446900000000, 0.4529856900000000, 0.2099819900000000 ] mass: 85.467800 - symbol: Rb # 52 coordinates: [ 0.5470143100000000, 0.7099819900000000, 0.8251553100000000 ] mass: 85.467800 - symbol: Rb # 53 coordinates: [ 0.2099819900000000, 0.6748446900000000, 0.4529856900000000 ] mass: 85.467800 - symbol: Rb # 54 coordinates: [ 0.7099819900000000, 0.8251553100000000, 0.5470143100000000 ] mass: 85.467800 - symbol: Rb # 55 coordinates: [ 0.9405960000000000, 0.5594040000000000, 0.4405960000000000 ] mass: 85.467800 - symbol: Rb # 56 coordinates: [ 0.2900180100000000, 0.3251553100000000, 0.9529856900000000 ] mass: 85.467800 - symbol: Rb # 57 coordinates: [ 0.4529856900000000, 0.2099819900000000, 0.6748446900000000 ] mass: 85.467800 - symbol: Rb # 58 coordinates: [ 0.0470143100000000, 0.7900180100000000, 0.1748446900000000 ] mass: 85.467800 - symbol: Rb # 59 coordinates: [ 0.7900180100000000, 0.1748446900000000, 0.0470143100000000 ] mass: 85.467800 - symbol: Rb # 60 coordinates: [ 0.1748446900000000, 0.0470143100000000, 0.7900180100000000 ] mass: 85.467800 - symbol: Rb # 61 coordinates: [ 0.6640714800000000, 0.0014532500000000, 0.7937703800000000 ] mass: 85.467800 - symbol: Rb # 62 coordinates: [ 0.1640714800000000, 0.4985467500000000, 0.2062296200000000 ] mass: 85.467800 - symbol: Rb # 63 coordinates: [ 0.3359285200000000, 0.5014532500000000, 0.7062296200000000 ] mass: 85.467800 - symbol: Rb # 64 coordinates: [ 0.4985467500000000, 0.2062296200000000, 0.1640714800000000 ] mass: 85.467800 - symbol: Rb # 65 coordinates: [ 0.7062296200000000, 0.3359285200000000, 0.5014532500000000 ] mass: 85.467800 - symbol: Rb # 66 coordinates: [ 0.2062296200000000, 0.1640714800000000, 0.4985467500000000 ] mass: 85.467800 - symbol: Rb # 67 coordinates: [ 0.0014532500000000, 0.7937703800000000, 0.6640714800000000 ] mass: 85.467800 - symbol: Rb # 68 coordinates: [ 0.7937703800000000, 0.6640714800000000, 0.0014532500000000 ] mass: 85.467800 - symbol: Rb # 69 coordinates: [ 0.5014532500000000, 0.7062296200000000, 0.3359285200000000 ] mass: 85.467800 - symbol: Rb # 70 coordinates: [ 0.9985467500000000, 0.2937703800000000, 0.8359285200000000 ] mass: 85.467800 - symbol: Rb # 71 coordinates: [ 0.2937703800000000, 0.8359285200000000, 0.9985467500000000 ] mass: 85.467800 - symbol: Rb # 72 coordinates: [ 0.8359285200000000, 0.9985467500000000, 0.2937703800000000 ] mass: 85.467800 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