Materials id 13791 / BaNaNd(SiO3)3 / P2_12_12_1 (19) ============================================================================== - Date page updated: 2018-4-17 - Space group type: P2_12_12_1 (19) / P 2ac 2ab - Number of formula units (Z): 4 - Phonon raw data: :download:`mp-13791-20180417.tar.lzma <./mp-13791-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-13791/ `_ Phonon band structure ---------------------- .. image:: mp-13791-band.png Phonon DOS ----------- .. image:: mp-13791-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-13791-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 5.6712252699999999, 0.0000000000000000, 0.0000000000000000 ] # a - [ 0.0000000000000000, 11.5045086100000002, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 12.6121166999999996 ] # c points: - symbol: O # 1 coordinates: [ 0.1427565300000000, 0.9406498700000000, 0.3263762300000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.6427565300000000, 0.5593501300000000, 0.6736237700000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.8572434700000000, 0.4406498700000000, 0.1736237700000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.3572434700000000, 0.0593501300000000, 0.8263762300000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.3466842600000000, 0.6850186400000000, 0.8771910600000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.8466842600000000, 0.8149813600000000, 0.1228089400000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.6533157400000000, 0.1850186400000000, 0.6228089400000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.1533157400000000, 0.3149813600000000, 0.3771910600000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.5065112400000000, 0.5032138500000000, 0.0355775800000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.0065112400000000, 0.9967861500000000, 0.9644224200000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.4934887600000000, 0.0032138500000000, 0.4644224200000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.9934887600000000, 0.4967861500000000, 0.5355775800000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.3935981200000000, 0.7766102800000000, 0.4273402700000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.8935981200000001, 0.7233897200000000, 0.5726597300000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.0963063200000000, 0.8212689600000000, 0.7414688000000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.6064018799999999, 0.2766102800000000, 0.0726597300000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.3725969100000000, 0.8088453700000000, 0.1123057600000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.8725969099999999, 0.6911546300000000, 0.8876942400000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.6274030900000001, 0.3088453700000000, 0.3876942400000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.1274030900000000, 0.1911546300000000, 0.6123057600000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.0979701600000000, 0.5958013900000000, 0.7186795100000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.5979701600000000, 0.9041986100000000, 0.2813204900000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.9020298400000000, 0.0958013900000000, 0.7813204900000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.4020298400000000, 0.4041986100000000, 0.2186795100000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.3593916200000000, 0.3739298800000000, 0.8142422100000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.8593916200000000, 0.1260701200000000, 0.1857577900000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.6406083800000000, 0.8739298800000000, 0.6857577900000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.1406083800000000, 0.6260701200000000, 0.3142422100000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.9679502200000000, 0.4444201800000000, 0.9303532700000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.4679502200000000, 0.0555798200000000, 0.0696467300000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.0320497800000000, 0.9444201800000001, 0.5696467300000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.5320497800000000, 0.5555798199999999, 0.4303532700000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.4036936800000000, 0.1787310400000000, 0.2414688000000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.9036936800000001, 0.3212689600000000, 0.7585312000000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.5963063199999999, 0.6787310400000000, 0.2585312000000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.1064018800000000, 0.2233897200000000, 0.9273402700000000 ] mass: 15.999400 - symbol: Na # 37 coordinates: [ 0.0710631000000000, 0.2857084100000000, 0.1063433900000000 ] mass: 22.989769 - symbol: Na # 38 coordinates: [ 0.5710631000000000, 0.2142915900000000, 0.8936566100000000 ] mass: 22.989769 - symbol: Na # 39 coordinates: [ 0.4289369000000000, 0.7142915900000000, 0.6063433900000000 ] mass: 22.989769 - symbol: Na # 40 coordinates: [ 0.9289369000000000, 0.7857084100000000, 0.3936566100000000 ] mass: 22.989769 - symbol: Si # 41 coordinates: [ 0.1026646600000000, 0.0873400000000000, 0.8781858600000000 ] mass: 28.085500 - symbol: Si # 42 coordinates: [ 0.6030747500000000, 0.8016397100000000, 0.1872031000000000 ] mass: 28.085500 - symbol: Si # 43 coordinates: [ 0.8969252500000000, 0.1983602900000000, 0.6872031000000000 ] mass: 28.085500 - symbol: Si # 44 coordinates: [ 0.1030747500000000, 0.6983602900000000, 0.8127969000000000 ] mass: 28.085500 - symbol: Si # 45 coordinates: [ 0.4042428300000000, 0.6511724900000000, 0.3572033200000000 ] mass: 28.085500 - symbol: Si # 46 coordinates: [ 0.9042428300000001, 0.8488275100000000, 0.6427966800000000 ] mass: 28.085500 - symbol: Si # 47 coordinates: [ 0.5957571699999999, 0.1511724900000000, 0.1427966800000000 ] mass: 28.085500 - symbol: Si # 48 coordinates: [ 0.0957571700000000, 0.3488275100000000, 0.8572033200000000 ] mass: 28.085500 - symbol: Si # 49 coordinates: [ 0.3973353400000000, 0.9126600000000000, 0.3781858600000000 ] mass: 28.085500 - symbol: Si # 50 coordinates: [ 0.8973353400000000, 0.5873400000000000, 0.6218141400000000 ] mass: 28.085500 - symbol: Si # 51 coordinates: [ 0.3969252500000000, 0.3016397100000000, 0.3127969000000000 ] mass: 28.085500 - symbol: Si # 52 coordinates: [ 0.6026646600000000, 0.4126600000000000, 0.1218141400000000 ] mass: 28.085500 - symbol: Ba # 53 coordinates: [ 0.1032758300000000, 0.6176631800000000, 0.0785483200000000 ] mass: 137.327000 - symbol: Ba # 54 coordinates: [ 0.6032758300000000, 0.8823368200000000, 0.9214516800000000 ] mass: 137.327000 - symbol: Ba # 55 coordinates: [ 0.8967241700000000, 0.1176631800000000, 0.4214516800000000 ] mass: 137.327000 - symbol: Ba # 56 coordinates: [ 0.3967241700000000, 0.3823368200000000, 0.5785483200000000 ] mass: 137.327000 - symbol: Nd # 57 coordinates: [ 0.3831469500000000, 0.0287512900000000, 0.6411610300000000 ] mass: 144.242000 - symbol: Nd # 58 coordinates: [ 0.8831469500000000, 0.4712487100000000, 0.3588389700000000 ] mass: 144.242000 - symbol: Nd # 59 coordinates: [ 0.6168530500000000, 0.5287512900000000, 0.8588389700000000 ] mass: 144.242000 - symbol: Nd # 60 coordinates: [ 0.1168530500000000, 0.9712487100000000, 0.1411610300000000 ] mass: 144.242000 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 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