Materials id 3978 / SrSiO3 / bdt

Phonon band structure

../../_images/mp-3978-band.png

Phonon DOS

../../_images/mp-3978-dos.png

Thermal properties at constant volume

../../_images/mp-3978-tprops.png

POSCAR.yaml

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

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.

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