mp-21801-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.8115715400000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.0041269400000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 19.7161352500000007 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9565223000000000, 0.3567589000000000, 0.5684241500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4565223000000000, 0.1432411000000000, 0.4315758500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0434777000000000, 0.8567589000000000, 0.9315758500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5434777000000000, 0.6432411000000000, 0.0684241500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0434777000000000, 0.6432411000000000, 0.4315758500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.5434777000000000, 0.8567589000000000, 0.5684241500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9565223000000000, 0.1432411000000000, 0.0684241500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4565223000000000, 0.3567589000000000, 0.9315758500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5378717400000000, 0.3982933700000000, 0.1572176900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0378717400000000, 0.1017066300000000, 0.8427823100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4621282600000000, 0.8982933700000000, 0.3427823100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9621282600000000, 0.6017066300000000, 0.6572176900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4621282600000000, 0.6017066300000000, 0.8427823100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9621282600000000, 0.8982933700000000, 0.1572176900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5378717400000000, 0.1017066300000000, 0.6572176900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0378717400000000, 0.3982933700000000, 0.3427823100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8788689700000000, 0.4869532000000000, 0.8997728300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3788689700000000, 0.0130468000000000, 0.1002271700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1211310300000000, 0.9869532000000000, 0.6002271700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6211310300000000, 0.5130468000000000, 0.3997728300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1211310300000000, 0.5130468000000000, 0.1002271700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6211310300000000, 0.9869532000000000, 0.8997728300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8788689700000000, 0.0130468000000000, 0.3997728300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3788689700000000, 0.4869532000000000, 0.6002271700000000 ]
mass: 15.999400
- symbol: Rb # 25
coordinates: [ 0.9532016400000000, 0.3795025100000000, 0.2018672300000000 ]
mass: 85.467800
- symbol: Rb # 26
coordinates: [ 0.4532016400000000, 0.1204974900000000, 0.7981327700000000 ]
mass: 85.467800
- symbol: Rb # 27
coordinates: [ 0.0467983600000000, 0.8795025100000000, 0.2981327700000000 ]
mass: 85.467800
- symbol: Rb # 28
coordinates: [ 0.5467983600000000, 0.6204974900000000, 0.7018672300000000 ]
mass: 85.467800
- symbol: Rb # 29
coordinates: [ 0.0467983600000000, 0.6204974900000000, 0.7981327700000000 ]
mass: 85.467800
- symbol: Rb # 30
coordinates: [ 0.5467983600000000, 0.8795025100000000, 0.2018672300000000 ]
mass: 85.467800
- symbol: Rb # 31
coordinates: [ 0.9532016400000000, 0.1204974900000000, 0.7018672300000000 ]
mass: 85.467800
- symbol: Rb # 32
coordinates: [ 0.4532016400000000, 0.3795025100000000, 0.2981327700000000 ]
mass: 85.467800
- symbol: Rb # 33
coordinates: [ 0.7698406100000000, 0.1906488100000000, 0.9432762000000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.2698406100000000, 0.3093511900000000, 0.0567238000000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.2301593900000000, 0.6906488100000000, 0.5567238000000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.7301593900000000, 0.8093511900000000, 0.4432762000000000 ]
mass: 85.467800
- symbol: Rb # 37
coordinates: [ 0.2301593900000000, 0.8093511900000000, 0.0567238000000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.7301593900000000, 0.6906488100000000, 0.9432762000000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.7698406100000000, 0.3093511900000000, 0.4432762000000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.2698406100000000, 0.1906488100000000, 0.5567238000000000 ]
mass: 85.467800
- symbol: Rb # 41
coordinates: [ 0.7507375100000000, 0.0563048000000000, 0.5349468100000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.2507375100000000, 0.4436952000000000, 0.4650531900000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.2492624900000000, 0.5563048000000000, 0.9650531900000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.7492624900000000, 0.9436952000000000, 0.0349468100000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.2492624900000000, 0.9436952000000000, 0.4650531900000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.7492624900000000, 0.5563048000000000, 0.5349468100000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.7507375100000000, 0.4436952000000000, 0.0349468100000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.2507375100000000, 0.0563048000000000, 0.9650531900000000 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.6271459200000000, 0.1693923000000000, 0.1543939700000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.1271459200000000, 0.3306077000000000, 0.8456060300000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.3728540800000000, 0.6693923000000001, 0.3456060300000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.8728540800000000, 0.8306076999999999, 0.6543939700000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.3728540800000000, 0.8306076999999999, 0.8456060300000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.8728540800000000, 0.6693923000000001, 0.1543939700000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.6271459200000000, 0.3306077000000000, 0.6543939700000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.1271459200000000, 0.1693923000000000, 0.3456060300000000 ]
mass: 85.467800
- symbol: Pb # 57
coordinates: [ 0.6102155100000000, 0.0611944700000000, 0.3477291800000000 ]
mass: 207.200000
- symbol: Pb # 58
coordinates: [ 0.1102155100000000, 0.4388055300000000, 0.6522708200000000 ]
mass: 207.200000
- symbol: Pb # 59
coordinates: [ 0.3897844900000000, 0.5611944700000000, 0.1522708200000000 ]
mass: 207.200000
- symbol: Pb # 60
coordinates: [ 0.8897844900000000, 0.9388055300000000, 0.8477291800000000 ]
mass: 207.200000
- symbol: Pb # 61
coordinates: [ 0.3897844900000000, 0.9388055300000000, 0.6522708200000000 ]
mass: 207.200000
- symbol: Pb # 62
coordinates: [ 0.8897844900000000, 0.5611944700000000, 0.3477291800000000 ]
mass: 207.200000
- symbol: Pb # 63
coordinates: [ 0.6102155100000000, 0.4388055300000000, 0.8477291800000000 ]
mass: 207.200000
- symbol: Pb # 64
coordinates: [ 0.1102155100000000, 0.0611944700000000, 0.1522708200000000 ]
mass: 207.200000
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
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.