Materials id 14428 / KNa4GaO4 / Pbca (61) ============================================================================== - Date page updated: 2018-4-17 - Space group type: Pbca (61) / -P 2ac 2ab - Number of formula units (Z): 8 - Phonon raw data: :download:`mp-14428-20180417.tar.lzma <./mp-14428-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-14428/ `_ Phonon band structure ---------------------- .. image:: mp-14428-band.png Phonon DOS ----------- .. image:: mp-14428-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-14428-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.9656899399999999, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 18.7335257900000016, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 10.5175715800000003 ] # c points: - 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symbol: Na # 41 coordinates: [ 0.4229130700000000, 0.3221350300000000, 0.6759649400000000 ] mass: 22.989769 - symbol: Na # 42 coordinates: [ 0.5770869300000000, 0.8221350300000000, 0.8240350600000000 ] mass: 22.989769 - symbol: Na # 43 coordinates: [ 0.0770869300000000, 0.6778649700000000, 0.1759649400000000 ] mass: 22.989769 - symbol: Na # 44 coordinates: [ 0.0770869300000000, 0.8221350300000000, 0.6759649400000000 ] mass: 22.989769 - symbol: Na # 45 coordinates: [ 0.5770869300000000, 0.6778649700000000, 0.3240350600000000 ] mass: 22.989769 - symbol: Na # 46 coordinates: [ 0.4229130700000000, 0.1778649700000000, 0.1759649400000000 ] mass: 22.989769 - symbol: Na # 47 coordinates: [ 0.9229130700000000, 0.3221350300000000, 0.8240350600000000 ] mass: 22.989769 - symbol: Na # 48 coordinates: [ 0.6091103000000000, 0.3542801600000000, 0.1951990200000000 ] mass: 22.989769 - symbol: Na # 49 coordinates: [ 0.1091103000000000, 0.1457198400000000, 0.8048009800000000 ] mass: 22.989769 - symbol: Na # 50 coordinates: [ 0.8908897000000000, 0.6457198400000000, 0.6951990200000000 ] mass: 22.989769 - 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symbol: Na # 61 coordinates: [ 0.4042987600000000, 0.5669352200000000, 0.0558815700000000 ] mass: 22.989769 - symbol: Na # 62 coordinates: [ 0.9042987600000000, 0.9330647800000000, 0.9441184300000000 ] mass: 22.989769 - symbol: Na # 63 coordinates: [ 0.9229130700000000, 0.1778649700000000, 0.3240350600000000 ] mass: 22.989769 - symbol: Na # 64 coordinates: [ 0.3908897000000000, 0.8542801600000000, 0.3048009800000000 ] mass: 22.989769 - symbol: K # 65 coordinates: [ 0.4088173000000000, 0.5029674300000000, 0.3438232000000000 ] mass: 39.098300 - symbol: K # 66 coordinates: [ 0.9088173000000001, 0.9970325700000000, 0.6561768000000000 ] mass: 39.098300 - symbol: K # 67 coordinates: [ 0.0911827000000000, 0.4970325700000000, 0.8438232000000000 ] mass: 39.098300 - symbol: K # 68 coordinates: [ 0.5911826999999999, 0.0029674300000000, 0.1561768000000000 ] mass: 39.098300 - symbol: K # 69 coordinates: [ 0.5911826999999999, 0.4970325700000000, 0.6561768000000000 ] mass: 39.098300 - symbol: K # 70 coordinates: [ 0.0911827000000000, 0.0029674300000000, 0.3438232000000000 ] mass: 39.098300 - symbol: K # 71 coordinates: [ 0.9088173000000001, 0.5029674300000000, 0.1561768000000000 ] mass: 39.098300 - symbol: K # 72 coordinates: [ 0.4088173000000000, 0.9970325700000000, 0.8438232000000000 ] mass: 39.098300 - symbol: Ga # 73 coordinates: [ 0.7002175200000000, 0.3716462900000000, 0.4627738200000000 ] mass: 69.723000 - symbol: Ga # 74 coordinates: [ 0.2002175200000000, 0.1283537100000000, 0.5372261800000000 ] mass: 69.723000 - symbol: Ga # 75 coordinates: [ 0.7997824800000000, 0.6283537100000000, 0.9627738200000000 ] mass: 69.723000 - symbol: Ga # 76 coordinates: [ 0.2997824800000000, 0.8716462900000000, 0.0372261800000000 ] mass: 69.723000 - symbol: Ga # 77 coordinates: [ 0.2997824800000000, 0.6283537100000000, 0.5372261800000000 ] mass: 69.723000 - symbol: Ga # 78 coordinates: [ 0.7997824800000000, 0.8716462900000000, 0.4627738200000000 ] mass: 69.723000 - symbol: Ga # 79 coordinates: [ 0.2002175200000000, 0.3716462900000000, 0.0372261800000000 ] mass: 69.723000 - symbol: Ga # 80 coordinates: [ 0.7002175200000000, 0.1283537100000000, 0.9627738200000000 ] mass: 69.723000 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 - 73 - 74 - 75 - 76 - 77 - 78 - 79 - 80 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