mp-18255-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8882991599999999, 0.0000000000000000, -0.0056590300000000 ] # a
- [ 0.0000000000000000, 12.7977851800000000, 0.0000000000000000 ] # b
- [ -3.8529591600000002, 0.0000000000000000, 9.8837088400000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5583244400000000, 0.2476881700000000, 0.6113929400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4416755600000000, 0.2476881700000000, 0.8886070600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4416755600000000, 0.7523118300000000, 0.3886070600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5583244400000000, 0.7523118300000000, 0.1113929400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2896449100000000, 0.8054957900000000, 0.8940490900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7103550900000000, 0.8054957900000000, 0.6059509100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7103550900000000, 0.1945042100000000, 0.1059509100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2896449100000000, 0.1945042100000000, 0.3940490900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1455684600000000, 0.0081118000000000, 0.9156924100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8544315400000000, 0.0081118000000000, 0.5843075900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8544315400000000, 0.9918882000000000, 0.0843075900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1455684600000000, 0.9918882000000000, 0.4156924100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3994392300000000, 0.1266139000000000, 0.0573801600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6005607700000000, 0.1266139000000000, 0.4426198400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6005607700000000, 0.8733861000000001, 0.9426198400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3994392300000000, 0.8733861000000001, 0.5573801600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5691117900000000, 0.9331992400000000, 0.4069879300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4308882100000000, 0.9331992400000000, 0.0930120700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4308882100000000, 0.0668007600000000, 0.5930120700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5691117900000000, 0.0668007600000000, 0.9069879300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2186337100000000, 0.0372336900000000, 0.1725812400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7813662900000000, 0.0372336900000000, 0.3274187600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7813662900000000, 0.9627663100000000, 0.8274187600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2186337100000000, 0.9627663100000000, 0.6725812400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0583244400000000, 0.7476881700000000, 0.6113929400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9416755600000000, 0.7476881700000000, 0.8886070600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9416755600000000, 0.2523118300000000, 0.3886070600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0583244400000000, 0.2523118300000000, 0.1113929400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7896449100000000, 0.3054957900000000, 0.8940490900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2103550900000000, 0.3054957900000000, 0.6059509100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.2103550900000000, 0.6945042100000000, 0.1059509100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7896449100000000, 0.6945042100000000, 0.3940490900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6455684600000000, 0.5081118000000000, 0.9156924100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3544315400000000, 0.5081118000000000, 0.5843075900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3544315400000000, 0.4918882000000000, 0.0843075900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6455684600000000, 0.4918882000000000, 0.4156924100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8994392300000000, 0.6266138999999999, 0.0573801600000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1005607700000000, 0.6266138999999999, 0.4426198400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.1005607700000000, 0.3733861000000000, 0.9426198400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8994392300000000, 0.3733861000000000, 0.5573801600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.0691117900000000, 0.4331992400000000, 0.4069879300000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9308882100000000, 0.4331992400000000, 0.0930120700000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.9308882100000000, 0.5668007600000000, 0.5930120700000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.0691117900000000, 0.5668007600000000, 0.9069879300000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.7186337100000000, 0.5372336900000000, 0.1725812400000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.2813662900000000, 0.5372336900000000, 0.3274187600000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.2813662900000000, 0.4627663100000000, 0.8274187600000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.7186337100000000, 0.4627663100000000, 0.6725812400000000 ]
mass: 15.999400
- symbol: P # 49
coordinates: [ 0.2799548700000000, 0.9749985900000000, 0.5564365400000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.7200451300000000, 0.9749985900000000, 0.9435634600000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.7200451300000000, 0.0250014100000000, 0.4435634600000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.2799548700000000, 0.0250014100000000, 0.0564365400000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.5413902300000000, 0.1658776800000000, 0.9894256000000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.4586097700000000, 0.1658776800000000, 0.5105744000000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.4586097700000000, 0.8341223200000000, 0.0105744000000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.5413902300000000, 0.8341223200000000, 0.4894256000000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.7799548700000000, 0.4749985900000000, 0.5564365400000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.2200451300000000, 0.4749985900000000, 0.9435634600000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.2200451300000000, 0.5250014100000000, 0.4435634600000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.7799548700000000, 0.5250014100000000, 0.0564365400000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.0413902300000000, 0.6658776800000000, 0.9894256000000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.9586097700000000, 0.6658776800000000, 0.5105744000000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.9586097700000000, 0.3341223200000000, 0.0105744000000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.0413902300000000, 0.3341223200000000, 0.4894256000000000 ]
mass: 30.973762
- symbol: Rb # 65
coordinates: [ 0.5000000000000000, 0.6892096400000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 66
coordinates: [ 0.5000000000000000, 0.3107903600000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Rb # 67
coordinates: [ 0.0000000000000000, 0.1892096400000000, 0.7500000000000000 ]
mass: 85.467800
- symbol: Rb # 68
coordinates: [ 0.0000000000000000, 0.8107903600000000, 0.2500000000000000 ]
mass: 85.467800
- symbol: Sm # 69
coordinates: [ 0.5000000000000000, 0.3784234900000000, 0.7500000000000000 ]
mass: 150.360000
- symbol: Sm # 70
coordinates: [ 0.5000000000000000, 0.6215765100000000, 0.2500000000000000 ]
mass: 150.360000
- symbol: Sm # 71
coordinates: [ 0.0000000000000000, 0.8784234900000000, 0.7500000000000000 ]
mass: 150.360000
- symbol: Sm # 72
coordinates: [ 0.0000000000000000, 0.1215765100000000, 0.2500000000000000 ]
mass: 150.360000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.