mp-11012-20180417.tar.lzma
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
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.