Materials id 7588 / CdGeO3 / I4_1/a (88) ============================================================================== - Date page updated: 2018-4-17 - Space group type: I4_1/a (88) / I 4bw -1bw - Number of formula units (Z): 32 - Phonon raw data: :download:`mp-7588-20180417.tar.lzma <./mp-7588-20180417.tar.lzma>` - Link to Materials Project: `https://www.materialsproject.org/materials/mp-7588/ `_ Phonon band structure ---------------------- .. image:: mp-7588-band.png Phonon DOS ----------- .. image:: mp-7588-dos.png Thermal properties at constant volume -------------------------------------- Imaginary modes are excluded if they exist. .. image:: mp-7588-tprops.png POSCAR.yaml ---------------- POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation. :: lattice: - [ 12.4570503899999991, 0.0000000200000000, 0.0000000000000000 ] # a - [ -0.0000000200000000, 12.4570503899999991, 0.0000000000000000 ] # b - [ 0.0000000000000000, 0.0000000000000000, 12.2915709599999996 ] # c points: - 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symbol: Cd # 157 coordinates: [ 0.6260955400000000, 0.2553048100000000, 0.3814980600000000 ] mass: 112.411000 - symbol: Cd # 158 coordinates: [ 0.7446951900000000, 0.1260955400000000, 0.6314980600000000 ] mass: 112.411000 - symbol: Cd # 159 coordinates: [ 0.2553048100000000, 0.8739044600000000, 0.6314980600000000 ] mass: 112.411000 - symbol: Cd # 160 coordinates: [ 0.8739044600000000, 0.2446951900000000, 0.8814980600000000 ] 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 - 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 - 81 - 82 - 83 - 84 - 85 - 86 - 87 - 88 - 89 - 90 - 91 - 92 - 93 - 94 - 95 - 96 - 97 - 98 - 99 - 100 - 101 - 102 - 103 - 104 - 105 - 106 - 107 - 108 - 109 - 110 - 111 - 112 - 113 - 114 - 115 - 116 - 117 - 118 - 119 - 120 - 121 - 122 - 123 - 124 - 125 - 126 - 127 - 128 - 129 - 130 - 131 - 132 - 133 - 134 - 135 - 136 - 137 - 138 - 139 - 140 - 141 - 142 - 143 - 144 - 145 - 146 - 147 - 148 - 149 - 150 - 151 - 152 - 153 - 154 - 155 - 156 - 157 - 158 - 159 - 160 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