mp-13755-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.8015708200000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.0991114700000004, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.3289736399999992 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9911841000000000, 0.9409203300000000, 0.9269661800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4911841000000000, 0.5590796700000000, 0.0730338200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0088159000000000, 0.4409203300000000, 0.5730338200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5088159000000000, 0.0590796700000000, 0.4269661800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3312609600000000, 0.8752579400000000, 0.8031153700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8312609600000000, 0.6247420600000000, 0.1968846300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6687390400000000, 0.3752579400000000, 0.6968846300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1687390400000000, 0.1247420600000000, 0.3031153700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6847897900000000, 0.6946164100000000, 0.6257855900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1847897900000000, 0.8053835900000000, 0.3742144100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3152102100000000, 0.1946164100000000, 0.8742144100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8152102100000000, 0.3053835900000000, 0.1257855900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1233818200000000, 0.6973665100000001, 0.6143080000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6233818200000000, 0.8026334899999999, 0.3856920000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8766181800000000, 0.1973665100000000, 0.8856920000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3766181800000000, 0.3026334900000000, 0.1143080000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3405613500000000, 0.5598845200000000, 0.8204928100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8405613500000000, 0.9401154800000000, 0.1795071900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6594386500000000, 0.0598845200000000, 0.6795071900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1594386500000000, 0.4401154800000000, 0.3204928100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3926755900000000, 0.2770948600000000, 0.4194694700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8926755900000000, 0.2229051400000000, 0.5805305300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6073244100000000, 0.7770948600000001, 0.0805305300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1073244100000000, 0.7229051399999999, 0.9194694700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5855203600000000, 0.1788619600000000, 0.2587286000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0855203600000000, 0.3211380400000000, 0.7412714000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4144796400000000, 0.6788619600000000, 0.2412714000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9144796400000000, 0.8211380400000000, 0.7587286000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5823242900000000, 0.4019573200000000, 0.2758955300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0823242900000000, 0.0980426800000000, 0.7241044700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4176757100000000, 0.9019573200000000, 0.2241044700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9176757100000000, 0.5980426800000000, 0.7758955300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.4851405400000000, 0.4970088900000000, 0.4530588500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9851405400000000, 0.0029911100000000, 0.5469411500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5148594600000000, 0.9970088900000000, 0.0469411500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0148594600000000, 0.5029911100000000, 0.9530588500000000 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.3986656700000000, 0.5244678500000000, 0.6360078300000001 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.8986656700000000, 0.9755321500000000, 0.3639921700000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.6013343300000000, 0.0244678500000000, 0.8639921699999999 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.1013343300000000, 0.4755321500000000, 0.1360078300000000 ]
mass: 22.989769
- symbol: P # 41
coordinates: [ 0.1031385400000000, 0.8502891100000000, 0.8549272700000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.6031385400000000, 0.6497108900000000, 0.1450727300000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.8968614600000000, 0.3502891100000000, 0.6450727300000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.3968614600000000, 0.1497108900000000, 0.3549272700000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.9105403600000000, 0.7016493100000000, 0.6844693900000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.4105403600000000, 0.7983506900000000, 0.3155306100000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.0894596400000000, 0.2016493100000000, 0.8155306100000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.5894596400000000, 0.2983506900000000, 0.1844693900000000 ]
mass: 30.973762
- symbol: P # 49
coordinates: [ 0.1127949300000000, 0.5883582200000000, 0.8710439500000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.6127949300000000, 0.9116417800000000, 0.1289560500000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.8872050700000000, 0.0883582200000000, 0.6289560500000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.3872050700000000, 0.4116417800000000, 0.3710439500000000 ]
mass: 30.973762
- symbol: Ba # 53
coordinates: [ 0.4029174600000000, 0.8924279700000000, 0.5812724400000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.9029174599999999, 0.6075720300000000, 0.4187275600000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.5970825400000001, 0.3924279700000000, 0.9187275600000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.0970825400000000, 0.1075720300000000, 0.0812724400000000 ]
mass: 137.327000
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
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.