mp-14429-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.