Cccm (66)¶

Date page updated: 2018-4-17
Space group type: Cccm (66) / -C 2 2c
Number of formula units (Z): 4
Phonon raw data: mp-6174-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6174/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [     0.0000000000000000,    17.1554773400000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.4005195199999996 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 3
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- symbol: O  # 4
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- symbol: O  # 5
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- symbol: O  # 6
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- symbol: O  # 26
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- symbol: O  # 27
  coordinates: [  0.0836505100000000,  0.5628647200000000,  0.1511146000000000 ]
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- symbol: O  # 28
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- symbol: O  # 29
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- symbol: O  # 33
  coordinates: [  0.9163494900000000,  0.5628647200000000,  0.6511146000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5836505100000000,  0.9371352800000000,  0.6511146000000000 ]
  mass: 15.999400
- symbol: O  # 35
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- symbol: O  # 36
  coordinates: [  0.6885977500000000,  0.8264967500000000,  0.8580614700000000 ]
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- symbol: O  # 37
  coordinates: [  0.4163494900000000,  0.0628647200000000,  0.3488854000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3114022500000000,  0.1735032500000000,  0.8580614700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8114022500000000,  0.3264967500000000,  0.3580614700000000 ]
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- symbol: O  # 40
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  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5798829400000000,  0.3350537200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9201170600000000,  0.1649462800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0798829400000000,  0.1649462800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4201170600000000,  0.3350537200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7493934799999999,  0.4567628900000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7506065200000001,  0.0432371100000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2493934800000000,  0.0432371100000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2506065200000000,  0.4567628900000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1854734900000000,  0.1227779300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3145265100000000,  0.3772220700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6854734900000000,  0.3772220700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8145265100000000,  0.1227779300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6885977500000000,  0.1735032500000000,  0.6419385300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8114022500000000,  0.3264967500000000,  0.6419385300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8975719500000000,  0.2478809100000000,  0.1416691200000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3114022500000000,  0.1735032500000000,  0.1419385300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3975719500000000,  0.2521190900000000,  0.3583308800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1024280500000000,  0.2478809100000000,  0.3583308800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6024280500000000,  0.2521190900000000,  0.8583308800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8975719500000000,  0.2478809100000000,  0.8583308800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1024280500000000,  0.2478809100000000,  0.6416691200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3975719500000000,  0.2521190900000000,  0.6416691200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5836505100000000,  0.0628647200000000,  0.1511146000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.9163494900000000,  0.4371352800000000,  0.1511146000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0836505100000000,  0.4371352800000000,  0.3488854000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.6024280500000000,  0.2521190900000000,  0.1416691200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.9163494900000000,  0.4371352800000000,  0.8488854000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.5836505100000000,  0.0628647200000000,  0.8488854000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.4163494900000000,  0.0628647200000000,  0.6511146000000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0836505100000000,  0.4371352800000000,  0.6511146000000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1885977500000000,  0.3264967500000000,  0.1419385300000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.1885977500000000,  0.3264967500000000,  0.8580614700000000 ]
  mass: 15.999400
- symbol: Mg # 73
  coordinates: [  0.0000000000000000,  0.6624163900000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 74
  coordinates: [  0.5000000000000000,  0.8375836100000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 75
  coordinates: [  0.5000000000000000,  0.8375836100000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 76
  coordinates: [  0.0000000000000000,  0.6624163900000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 77
  coordinates: [  0.5000000000000000,  0.1624163900000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 78
  coordinates: [  0.0000000000000000,  0.3375836100000000,  0.2500000000000000 ]
  mass: 24.305000
- symbol: Mg # 79
  coordinates: [  0.0000000000000000,  0.3375836100000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Mg # 80
  coordinates: [  0.5000000000000000,  0.1624163900000000,  0.7500000000000000 ]
  mass: 24.305000
- symbol: Al # 81
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2499087700000000 ]
  mass: 26.981539
- symbol: Al # 82
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500912300000000 ]
  mass: 26.981539
- symbol: Al # 83
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7499087700000000 ]
  mass: 26.981539
- symbol: Al # 84
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500912300000000 ]
  mass: 26.981539
- symbol: Al # 85
  coordinates: [  0.8084758700000000,  0.5509391400000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 86
  coordinates: [  0.6915241300000000,  0.9490608600000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 87
  coordinates: [  0.3084758700000000,  0.9490608600000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 88
  coordinates: [  0.1915241300000000,  0.5509391400000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 89
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2499087700000000 ]
  mass: 26.981539
- symbol: Al # 90
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500912300000000 ]
  mass: 26.981539
- symbol: Al # 91
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7499087700000000 ]
  mass: 26.981539
- symbol: Al # 92
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500912300000000 ]
  mass: 26.981539
- symbol: Al # 93
  coordinates: [  0.3084758700000000,  0.0509391400000000,  0.5000000000000000 ]
  mass: 26.981539
- symbol: Al # 94
  coordinates: [  0.1915241300000000,  0.4490608600000000,  0.5000000000000000 ]
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- symbol: Al # 95
  coordinates: [  0.8084758700000000,  0.4490608600000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Al # 96
  coordinates: [  0.6915241300000000,  0.0509391400000000,  0.0000000000000000 ]
  mass: 26.981539
- symbol: Si # 97
  coordinates: [  0.9218122500000000,  0.8069527600000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 98
  coordinates: [  0.5781877500000000,  0.6930472400000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 99
  coordinates: [  0.0781877500000000,  0.8069527600000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 100
  coordinates: [  0.4218122500000000,  0.6930472400000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 101
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 102
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 103
  coordinates: [  0.7618160100000000,  0.8645883599999999,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 104
  coordinates: [  0.7381839900000000,  0.6354116400000001,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 105
  coordinates: [  0.2618160100000000,  0.6354116400000001,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 106
  coordinates: [  0.2381839900000000,  0.8645883599999999,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 107
  coordinates: [  0.4218122500000000,  0.3069527600000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 108
  coordinates: [  0.0781877500000000,  0.1930472400000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 109
  coordinates: [  0.5781877500000000,  0.3069527600000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 110
  coordinates: [  0.9218122500000000,  0.1930472400000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 111
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 112
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 113
  coordinates: [  0.2618160100000000,  0.3645883600000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 114
  coordinates: [  0.2381839900000000,  0.1354116400000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 115
  coordinates: [  0.7618160100000000,  0.1354116400000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 116
  coordinates: [  0.7381839900000000,  0.3645883600000000,  0.5000000000000000 ]
  mass: 28.085500
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
Citation¶

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 References and citations.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.