I-42d (122)¶

Date page updated: 2018-4-17
Space group type: I-42d (122) / I -4 2bw
Number of formula units (Z): 12
Phonon raw data: mp-540900-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-540900/
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:
- [    11.6715868399999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.6715868399999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6971340300000000 ] # c
points:
- symbol: Pd # 1
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 106.420000
- symbol: Pd # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 106.420000
- symbol: Pd # 3
  coordinates: [  0.7500000000000000,  0.5806213700000000,  0.3750000000000000 ]
  mass: 106.420000
- symbol: Pd # 4
  coordinates: [  0.9193786300000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 106.420000
- symbol: Pd # 5
  coordinates: [  0.0806213700000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 106.420000
- symbol: Pd # 6
  coordinates: [  0.2500000000000000,  0.4193786300000000,  0.3750000000000000 ]
  mass: 106.420000
- symbol: Pd # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 106.420000
- symbol: Pd # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 106.420000
- symbol: Pd # 9
  coordinates: [  0.2500000000000000,  0.0806213700000000,  0.8750000000000000 ]
  mass: 106.420000
- symbol: Pd # 10
  coordinates: [  0.4193786300000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 106.420000
- symbol: Pd # 11
  coordinates: [  0.5806213700000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 106.420000
- symbol: Pd # 12
  coordinates: [  0.7500000000000000,  0.9193786300000000,  0.8750000000000000 ]
  mass: 106.420000
- symbol: O  # 13
  coordinates: [  0.0698698000000000,  0.1614512800000000,  0.5030889400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3385487200000000,  0.5698698000000000,  0.9969110600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6614512800000000,  0.4301302000000000,  0.9969110600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9301302000000000,  0.8385487200000000,  0.5030889400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0698698000000000,  0.3385487200000000,  0.7469110600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9301302000000000,  0.6614512800000000,  0.7469110600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1614512800000000,  0.5698698000000000,  0.7530889400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8385487200000000,  0.4301302000000000,  0.7530889400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7500000000000000,  0.7493431300000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7506568700000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2493431300000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2500000000000000,  0.2506568700000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0882727200000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2500000000000000,  0.5882727200000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7500000000000000,  0.4117272800000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9117272800000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6876392300000000,  0.5736171000000000,  0.7067240299999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9263829000000000,  0.1876392300000000,  0.7932759700000001 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0736171000000000,  0.8123607700000000,  0.7932759700000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3123607700000000,  0.4263829000000000,  0.7067240299999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1876392300000000,  0.4263829000000000,  0.0432759700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8123607700000000,  0.5736171000000000,  0.0432759700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0736171000000000,  0.6876392300000000,  0.4567240300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9263829000000000,  0.3123607700000000,  0.4567240300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5698698000000000,  0.6614512800000000,  0.0030889400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8385487200000000,  0.0698698000000000,  0.4969110600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1614512800000000,  0.9301302000000000,  0.4969110600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4301302000000000,  0.3385487200000000,  0.0030889400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5698698000000000,  0.8385487200000000,  0.2469110600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4301302000000000,  0.1614512800000000,  0.2469110600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6614512800000000,  0.0698698000000000,  0.2530889400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3385487200000000,  0.9301302000000000,  0.2530889400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2500000000000000,  0.2493431300000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2506568700000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7493431300000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7500000000000000,  0.7506568700000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5882727200000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7500000000000000,  0.0882727200000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2500000000000000,  0.9117272800000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4117272800000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1876392300000000,  0.0736171000000000,  0.2067240300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4263829000000000,  0.6876392300000000,  0.2932759700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5736171000000000,  0.3123607700000000,  0.2932759700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8123607700000000,  0.9263829000000000,  0.2067240300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6876392300000000,  0.9263829000000000,  0.5432759700000001 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3123607700000000,  0.0736171000000000,  0.5432759700000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5736171000000000,  0.1876392300000000,  0.9567240299999999 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4263829000000000,  0.8123607700000000,  0.9567240299999999 ]
  mass: 15.999400
- symbol: B  # 61
  coordinates: [  0.1480541300000000,  0.1844434600000000,  0.3032937700000000 ]
  mass: 10.811000
- symbol: B  # 62
  coordinates: [  0.3155565400000000,  0.6480541300000000,  0.1967062300000000 ]
  mass: 10.811000
- symbol: B  # 63
  coordinates: [  0.6844434600000000,  0.3519458700000000,  0.1967062300000000 ]
  mass: 10.811000
- symbol: B  # 64
  coordinates: [  0.8519458700000000,  0.8155565400000000,  0.3032937700000000 ]
  mass: 10.811000
- symbol: B  # 65
  coordinates: [  0.1480541300000000,  0.3155565400000000,  0.9467062300000000 ]
  mass: 10.811000
- symbol: B  # 66
  coordinates: [  0.8519458700000000,  0.6844434600000000,  0.9467062300000000 ]
  mass: 10.811000
- symbol: B  # 67
  coordinates: [  0.1844434600000000,  0.6480541300000000,  0.5532937700000000 ]
  mass: 10.811000
- symbol: B  # 68
  coordinates: [  0.8155565400000000,  0.3519458700000000,  0.5532937700000000 ]
  mass: 10.811000
- symbol: B  # 69
  coordinates: [  0.7500000000000000,  0.4990409200000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 70
  coordinates: [  0.0009590800000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 71
  coordinates: [  0.9990409200000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 72
  coordinates: [  0.2500000000000000,  0.5009590800000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 73
  coordinates: [  0.6480541300000000,  0.6844434600000000,  0.8032937700000000 ]
  mass: 10.811000
- symbol: B  # 74
  coordinates: [  0.8155565400000000,  0.1480541300000000,  0.6967062300000000 ]
  mass: 10.811000
- symbol: B  # 75
  coordinates: [  0.1844434600000000,  0.8519458700000000,  0.6967062300000000 ]
  mass: 10.811000
- symbol: B  # 76
  coordinates: [  0.3519458700000000,  0.3155565400000000,  0.8032937700000000 ]
  mass: 10.811000
- symbol: B  # 77
  coordinates: [  0.6480541300000000,  0.8155565400000000,  0.4467062300000000 ]
  mass: 10.811000
- symbol: B  # 78
  coordinates: [  0.3519458700000000,  0.1844434600000000,  0.4467062300000000 ]
  mass: 10.811000
- symbol: B  # 79
  coordinates: [  0.6844434600000000,  0.1480541300000000,  0.0532937700000000 ]
  mass: 10.811000
- symbol: B  # 80
  coordinates: [  0.3155565400000000,  0.8519458700000000,  0.0532937700000000 ]
  mass: 10.811000
- symbol: B  # 81
  coordinates: [  0.2500000000000000,  0.9990409200000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 82
  coordinates: [  0.5009590800000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 83
  coordinates: [  0.4990409200000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 84
  coordinates: [  0.7500000000000000,  0.0009590800000000,  0.3750000000000000 ]
  mass: 10.811000
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
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.