R-3 (148)¶

Date page updated: 2018-4-17
Space group type: R-3 (148) / -R 3
Number of formula units (Z): 9
Phonon raw data: mp-11012-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-11012/

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:
- [     8.6008023100000006,    -0.0000000200000000,     0.0000000000000000 ] # a
- [    -4.3004011400000000,     7.4485133000000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.4470534999999991 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.8163759700000000,  0.0337290700000000,  0.4191912400000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.9662709300000000,  0.7826469100000000,  0.4191912400000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.2173530900000000,  0.1836240300000000,  0.4191912400000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.7826469100000000,  0.8163759700000000,  0.5808087600000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.1836240300000000,  0.9662709300000000,  0.5808087600000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.0337290700000000,  0.2173530900000000,  0.5808087600000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.4830426400000000,  0.3670624000000000,  0.7525245699999999 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.6329376000000000,  0.1159802400000000,  0.7525245699999999 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.8840197600000000,  0.5169573600000000,  0.7525245699999999 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4493135700000000,  0.1497093100000000,  0.9141421000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8502906900000000,  0.2996042700000000,  0.9141421000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.7003957300000000,  0.5506864299999999,  0.9141421000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.1497093100000000,  0.7003957300000000,  0.0858579000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2996042700000000,  0.4493135700000000,  0.0858579000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.5506864299999999,  0.8502906900000000,  0.0858579000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.1159802400000000,  0.4830426400000000,  0.2474754300000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.5169573600000000,  0.6329376000000000,  0.2474754300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.3670624000000000,  0.8840197600000000,  0.2474754300000000 ]
  mass: 10.811000
- symbol: S  # 19
  coordinates: [  0.3808752100000000,  0.9473653800000000,  0.5733727400000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.9473653800000000,  0.5664901600000000,  0.4266272600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.4335098400000000,  0.3808752100000000,  0.4266272600000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.9641389000000000,  0.7670986300000000,  0.5847693400000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.8029597100000000,  0.0358611000000000,  0.5847693400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2329013700000000,  0.1970402900000000,  0.5847693400000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0358611000000000,  0.2329013700000000,  0.4152306600000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1970402900000000,  0.9641389000000000,  0.4152306600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.7670986300000000,  0.8029597100000000,  0.4152306600000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5664901600000000,  0.6191247900000000,  0.5733727400000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.6191247900000000,  0.0526346200000000,  0.4266272600000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0526346200000000,  0.4335098400000000,  0.5733727400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.0475418800000000,  0.2806987200000000,  0.9067060800000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6140320500000001,  0.8998234899999999,  0.7599605900000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.1001765100000000,  0.7142085500000001,  0.7599605900000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.6308055700000000,  0.1004319600000000,  0.9181026799999999 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4696263800000000,  0.3691944300000000,  0.9181026799999999 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.8995680400000000,  0.5303736200000000,  0.9181026799999999 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7025277599999999,  0.5662347000000000,  0.7485639900000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.8637069500000000,  0.2974722400000000,  0.7485639900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.4337653000000000,  0.1362930500000000,  0.7485639900000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.2331568300000000,  0.9524581200000000,  0.9067060800000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2857914500000000,  0.3859679500000000,  0.7599605900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.7193012800000000,  0.7668431700000000,  0.9067060800000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.7142085500000001,  0.6140320500000001,  0.2400394100000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.2806987200000000,  0.2331568300000000,  0.0932939200000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.7668431700000000,  0.0475418800000000,  0.0932939200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.2974722400000000,  0.4337653000000000,  0.2514360100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.1362930500000000,  0.7025277599999999,  0.2514360100000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.5662347000000000,  0.8637069500000000,  0.2514360100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.3691944300000000,  0.8995680400000000,  0.0818973200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.5303736200000000,  0.6308055700000000,  0.0818973200000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.1004319600000000,  0.4696263800000000,  0.0818973200000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.8998234899999999,  0.2857914500000000,  0.2400394100000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.9524581200000000,  0.7193012800000000,  0.0932939200000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.3859679500000000,  0.1001765100000000,  0.2400394100000000 ]
  mass: 32.065000
- symbol: Sr # 55
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5272635600000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4727364400000000 ]
  mass: 87.620000
- symbol: Sr # 57
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8605968899999999 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8060697800000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 87.620000
- symbol: Sr # 61
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1939302200000000 ]
  mass: 87.620000
- symbol: Sr # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1394031100000000 ]
  mass: 87.620000
- symbol: Sr # 63
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  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
- 61
- 62
- 63

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.