Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14429-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14429/
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:
- [     6.6982842399999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    20.9219055400000009,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.5380408299999999 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2750031700000000,  0.7973687500000000,  0.8831419600000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7750031700000000,  0.7026312500000000,  0.1168580400000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2249968300000000,  0.2026312500000000,  0.3831419600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7249968300000000,  0.2973687500000000,  0.6168580400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7249968300000000,  0.2026312500000000,  0.1168580400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2249968300000000,  0.2973687500000000,  0.8831419600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7750031700000000,  0.7973687500000000,  0.6168580400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2750031700000000,  0.7026312500000000,  0.3831419600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.3121711200000000,  0.5557175400000000,  0.3944267600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8121711200000000,  0.9442824600000000,  0.6055732400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8121711200000000,  0.5557175400000000,  0.1055732400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3121711200000000,  0.9442824600000000,  0.8944267600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6878288800000000,  0.4442824600000000,  0.6055732400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1878288800000000,  0.0557175400000000,  0.3944267600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0877474800000000,  0.3796652800000000,  0.5398368600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5877474800000000,  0.1203347200000000,  0.4601631400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4122525200000000,  0.6203347200000000,  0.0398368600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9122525200000000,  0.8796652800000000,  0.9601631400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9122525200000000,  0.6203347200000000,  0.4601631400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4122525200000000,  0.8796652800000000,  0.5398368600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1878288800000000,  0.4442824600000000,  0.8944267600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5877474800000000,  0.3796652800000000,  0.9601631400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0877474800000000,  0.1203347200000000,  0.0398368600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7257602600000000,  0.3652536600000000,  0.3767110500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2257602600000000,  0.1347463400000000,  0.6232889500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7742397400000000,  0.6347463400000000,  0.8767110500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2742397400000000,  0.8652536600000000,  0.1232889500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2742397400000000,  0.6347463400000000,  0.6232889500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7742397400000000,  0.8652536600000000,  0.3767110500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2257602600000000,  0.3652536600000000,  0.1232889500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7257602600000000,  0.1347463400000000,  0.8767110500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6878288800000000,  0.0557175400000000,  0.1055732400000000 ]
  mass: 15.999400
- symbol: K  # 33
  coordinates: [  0.5934115800000000,  0.2526541000000000,  0.9194503500000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.0934115800000000,  0.2473459000000000,  0.0805496500000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.9065884200000000,  0.7473459000000000,  0.4194503500000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.4065884200000000,  0.7526541000000000,  0.5805496500000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.4065884200000000,  0.7473459000000000,  0.0805496500000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.9065884200000000,  0.7526541000000000,  0.9194503500000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.0934115800000000,  0.2526541000000000,  0.5805496500000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.5934115800000000,  0.2473459000000000,  0.4194503500000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.4079133600000000,  0.0668795400000000,  0.9402331400000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.5920866400000000,  0.5668795400000000,  0.5597668600000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.0920866400000000,  0.9331204600000000,  0.4402331400000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.0920866400000000,  0.5668795400000000,  0.9402331400000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.5920866400000000,  0.9331204600000000,  0.0597668600000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.4079133600000000,  0.4331204600000000,  0.4402331400000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.9079133600000000,  0.0668795400000000,  0.5597668600000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.0932989800000000,  0.3223956700000000,  0.3271144500000000 ]
  mass: 39.098300
- symbol: K  # 49
  coordinates: [  0.5932989800000000,  0.1776043300000000,  0.6728855500000001 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.4067010200000000,  0.6776043300000000,  0.8271144499999999 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.9067010200000000,  0.6776043300000000,  0.6728855500000001 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.4067010200000000,  0.8223956700000000,  0.3271144500000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.5932989800000000,  0.3223956700000000,  0.1728855500000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.0932989800000000,  0.1776043300000000,  0.8271144499999999 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.4103218900000000,  0.3621978200000000,  0.7031961700000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.9103218900000000,  0.1378021800000000,  0.2968038300000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.0896781100000000,  0.6378021800000000,  0.2031961700000000 ]
  mass: 39.098300
- symbol: K  # 58
  coordinates: [  0.5896781100000000,  0.8621978200000000,  0.7968038300000000 ]
  mass: 39.098300
- symbol: K  # 59
  coordinates: [  0.5896781100000000,  0.6378021800000000,  0.2968038300000000 ]
  mass: 39.098300
- symbol: K  # 60
  coordinates: [  0.0896781100000000,  0.8621978200000000,  0.7031961700000000 ]
  mass: 39.098300
- symbol: K  # 61
  coordinates: [  0.9103218900000000,  0.3621978200000000,  0.7968038300000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.4103218900000000,  0.1378021800000000,  0.2031961700000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.9079133600000000,  0.4331204600000000,  0.0597668600000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.9067010200000000,  0.8223956700000000,  0.1728855500000000 ]
  mass: 39.098300
- symbol: Ga # 65
  coordinates: [  0.8059506800000000,  0.3720675000000000,  0.5339947000000000 ]
  mass: 69.723000
- symbol: Ga # 66
  coordinates: [  0.3059506800000000,  0.1279325000000000,  0.4660053000000000 ]
  mass: 69.723000
- symbol: Ga # 67
  coordinates: [  0.6940493200000000,  0.6279325000000000,  0.0339947000000000 ]
  mass: 69.723000
- symbol: Ga # 68
  coordinates: [  0.1940493200000000,  0.8720675000000000,  0.9660053000000000 ]
  mass: 69.723000
- symbol: Ga # 69
  coordinates: [  0.1940493200000000,  0.6279325000000000,  0.4660053000000000 ]
  mass: 69.723000
- symbol: Ga # 70
  coordinates: [  0.6940493200000000,  0.8720675000000000,  0.5339947000000000 ]
  mass: 69.723000
- symbol: Ga # 71
  coordinates: [  0.3059506800000000,  0.3720675000000000,  0.9660053000000000 ]
  mass: 69.723000
- symbol: Ga # 72
  coordinates: [  0.8059506800000000,  0.1279325000000000,  0.0339947000000000 ]
  mass: 69.723000
- symbol: Cs # 73
  coordinates: [  0.4219225000000000,  0.4976605900000000,  0.1539974400000000 ]
  mass: 132.905452
- symbol: Cs # 74
  coordinates: [  0.9219225000000000,  0.0023394100000000,  0.8460025600000000 ]
  mass: 132.905452
- symbol: Cs # 75
  coordinates: [  0.0780775000000000,  0.5023394100000000,  0.6539974400000000 ]
  mass: 132.905452
- symbol: Cs # 76
  coordinates: [  0.5780775000000000,  0.9976605900000000,  0.3460025600000000 ]
  mass: 132.905452
- symbol: Cs # 77
  coordinates: [  0.5780775000000000,  0.5023394100000000,  0.8460025600000000 ]
  mass: 132.905452
- symbol: Cs # 78
  coordinates: [  0.0780775000000000,  0.9976605900000000,  0.1539974400000000 ]
  mass: 132.905452
- symbol: Cs # 79
  coordinates: [  0.9219225000000000,  0.4976605900000000,  0.3460025600000000 ]
  mass: 132.905452
- symbol: Cs # 80
  coordinates: [  0.4219225000000000,  0.0023394100000000,  0.6539974400000000 ]
  mass: 132.905452
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
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.