Pnma (62)¶

Date page updated: 2018-4-17
Space group type: Pnma (62) / -P 2ac 2n
Number of formula units (Z): 4
Phonon raw data: mp-16403-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-16403/

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:
- [    12.6329122500000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.8377016899999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4317882799999992 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.9646806999999999,  0.7500000000000000,  0.8375177300000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.0353193000000000,  0.2500000000000000,  0.1624822700000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.5353193000000001,  0.2500000000000000,  0.3375177300000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.4646807000000000,  0.7500000000000000,  0.6624822700000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.9233629000000000,  0.7500000000000000,  0.4098819900000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.0766371000000000,  0.2500000000000000,  0.5901180100000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.5766371000000000,  0.2500000000000000,  0.9098819900000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.4233629000000000,  0.7500000000000000,  0.0901180100000000 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.0351426700000000,  0.5757977100000000,  0.1506941400000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.9648573300000000,  0.0757977100000000,  0.8493058600000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.4648573300000000,  0.4242022900000000,  0.6506941400000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.5351426700000000,  0.9242022900000000,  0.3493058600000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.9648573300000000,  0.4242022900000000,  0.8493058600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.0351426700000000,  0.9242022900000000,  0.1506941400000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.5351426700000000,  0.5757977100000000,  0.3493058600000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.4648573300000000,  0.0757977100000000,  0.6506941400000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.0774995000000000,  0.0828821800000000,  0.2934087100000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.9225004999999999,  0.5828821800000000,  0.7065912900000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.4225005000000000,  0.9171178200000000,  0.7934087100000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.5774995000000001,  0.4171178200000000,  0.2065912900000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.9225004999999999,  0.9171178200000000,  0.7065912900000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.0774995000000000,  0.4171178200000000,  0.2934087100000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.5774995000000001,  0.0828821800000000,  0.2065912900000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.4225005000000000,  0.5828821800000000,  0.7934087100000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.0641902500000000,  0.5801388300000000,  0.5725460500000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.9358097500000000,  0.0801388300000000,  0.4274539500000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.4358097500000000,  0.4198611700000000,  0.0725460500000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.5641902500000000,  0.9198611700000000,  0.9274539500000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.9358097500000000,  0.4198611700000000,  0.4274539500000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.0641902500000000,  0.9198611700000000,  0.5725460500000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.5641902500000000,  0.5801388300000000,  0.9274539500000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.4358097500000000,  0.0801388300000000,  0.0725460500000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.3261840400000000,  0.5753125900000000,  0.1543580600000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.6738159600000000,  0.0753125900000000,  0.8456419400000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.1738159600000000,  0.4246874100000000,  0.6543580600000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.8261840400000000,  0.9246874100000000,  0.3456419400000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.6738159600000000,  0.4246874100000000,  0.8456419400000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.3261840400000000,  0.9246874100000000,  0.1543580600000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.8261840400000000,  0.5753125900000000,  0.3456419400000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.1738159600000000,  0.0753125900000000,  0.6543580600000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.3633696600000000,  0.5414670000000000,  0.3567874300000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.6366303400000000,  0.0414670000000000,  0.6432125700000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.1366303400000000,  0.4585330000000000,  0.8567874300000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.8633696600000000,  0.9585330000000000,  0.1432125700000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.6366303400000000,  0.4585330000000000,  0.6432125700000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.3633696600000000,  0.9585330000000000,  0.3567874300000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.8633696600000000,  0.5414670000000000,  0.1432125700000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.1366303400000000,  0.0414670000000000,  0.8567874300000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.0640613300000000,  0.7500000000000000,  0.2806719900000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.9359386700000000,  0.2500000000000000,  0.7193280100000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.4359386700000000,  0.2500000000000000,  0.7806719900000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.5640613300000000,  0.7500000000000000,  0.2193280100000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.1627957200000000,  0.7500000000000000,  0.6429605300000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.8372042800000000,  0.2500000000000000,  0.3570394700000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.3372042800000000,  0.2500000000000000,  0.1429605300000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.6627957200000000,  0.7500000000000000,  0.8570394700000000 ]
  mass: 30.973762
- symbol: Sn # 57
  coordinates: [  0.1708333100000000,  0.7500000000000000,  0.9004695900000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.8291666900000000,  0.2500000000000000,  0.0995304100000000 ]
  mass: 118.710000
- symbol: Sn # 59
  coordinates: [  0.3291666900000000,  0.2500000000000000,  0.4004695900000000 ]
  mass: 118.710000
- symbol: Sn # 60
  coordinates: [  0.6708333100000000,  0.7500000000000000,  0.5995304100000000 ]
  mass: 118.710000
- symbol: Hg # 61
  coordinates: [  0.8127621200000000,  0.7500000000000000,  0.0145887700000000 ]
  mass: 200.590000
- symbol: Hg # 62
  coordinates: [  0.1872378800000000,  0.2500000000000000,  0.9854112300000000 ]
  mass: 200.590000
- symbol: Hg # 63
  coordinates: [  0.6872378800000000,  0.2500000000000000,  0.5145887700000000 ]
  mass: 200.590000
- symbol: Hg # 64
  coordinates: [  0.3127621200000000,  0.7500000000000000,  0.4854112300000000 ]
  mass: 200.590000
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

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.