mp-3978-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.3239523500000008, 0.0000000000000000, -0.0047582000000000 ] # a
- [ 0.0000000000000000, 7.1374158699999999, 0.0000000000000000 ] # b
- [ -4.0077942100000001, 0.0000000000000000, 10.1135590799999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.6336830000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.3663170000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0477287900000000, 0.0644461800000000, 0.8909018800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9522712100000000, 0.0644461800000000, 0.6090981200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9522712100000000, 0.9355538200000000, 0.1090981200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0477287900000000, 0.9355538200000000, 0.3909018800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1078899900000000, 0.3092747200000000, 0.7483140800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8921100100000000, 0.3092747200000000, 0.7516859200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8921100100000000, 0.6907252800000000, 0.2516859200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1078899900000000, 0.6907252800000000, 0.2483140800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2233689300000000, 0.5945801500000000, 0.8864815500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7766310700000000, 0.5945801500000000, 0.6135184500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1270243700000000, 0.4074422300000000, 0.1035782200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8729756300000000, 0.4074422300000000, 0.3964217800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8729756300000000, 0.5925577700000000, 0.8964217799999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1270243700000000, 0.5925577700000000, 0.6035782200000001 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2233689300000000, 0.4054198500000000, 0.3864815500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7766310700000000, 0.4054198500000000, 0.1135184500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5000000000000000, 0.1336830000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5000000000000000, 0.8663170000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5477287900000000, 0.5644461800000000, 0.8909018800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4522712100000000, 0.5644461800000000, 0.6090981200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4522712100000000, 0.4355538200000000, 0.1090981200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5477287900000000, 0.4355538200000000, 0.3909018800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6078899900000000, 0.8092747200000000, 0.7483140800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3921100100000000, 0.8092747200000000, 0.7516859200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3921100100000000, 0.1907252800000000, 0.2516859200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6078899900000000, 0.1907252800000000, 0.2483140800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7233689300000000, 0.0945801500000000, 0.8864815500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2766310700000000, 0.0945801500000000, 0.6135184500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6270243700000000, 0.9074422300000000, 0.1035782200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3729756300000000, 0.9074422300000000, 0.3964217800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3729756300000000, 0.0925577700000000, 0.8964217799999999 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6270243700000000, 0.0925577700000000, 0.6035782200000001 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7233689300000000, 0.9054198500000000, 0.3864815500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2766310700000000, 0.9054198500000000, 0.1135184500000000 ]
mass: 15.999400
- symbol: Si # 37
coordinates: [ 0.0000000000000000, 0.1669637800000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.0000000000000000, 0.8330362200000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.1246280300000000, 0.5427308100000000, 0.7464318500000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.8753719700000000, 0.5427308100000000, 0.7535681500000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.8753719700000000, 0.4572691900000000, 0.2535681500000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.1246280300000000, 0.4572691900000000, 0.2464318500000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.5000000000000000, 0.6669637800000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.5000000000000000, 0.3330362200000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.6246280300000000, 0.0427308100000000, 0.7464318500000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.3753719700000000, 0.0427308100000000, 0.7535681500000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.3753719700000000, 0.9572691900000000, 0.2535681500000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.6246280300000000, 0.9572691900000000, 0.2464318500000000 ]
mass: 28.085500
- symbol: Sr # 49
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.0865701900000000, 0.7587355099999999, 0.9991837400000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.9134298100000000, 0.7587355099999999, 0.5008162600000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.9134298100000000, 0.2412644900000000, 0.0008162600000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.0865701900000000, 0.2412644900000000, 0.4991837400000000 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 57
coordinates: [ 0.5865701900000000, 0.2587355100000000, 0.9991837400000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.4134298100000000, 0.2587355100000000, 0.5008162600000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.4134298100000000, 0.7412644900000001, 0.0008162600000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.5865701900000000, 0.7412644900000001, 0.4991837400000000 ]
mass: 87.620000
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
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.