mp-16209-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.0528948499999995, 0.0000000000000000, 0.0387451700000000 ] # a
- [ 0.0000000000000000, 17.0961374200000016, 0.0000000000000000 ] # b
- [ -0.0576209800000000, 0.0000000000000000, 9.4877254200000003 ] # c
points:
- symbol: P # 1
coordinates: [ 0.0050291600000000, 0.6043350400000000, 0.2571629800000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.9949708400000000, 0.1043350400000000, 0.2428370200000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.9949708400000000, 0.3956649600000000, 0.7428370200000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.0050291600000000, 0.8956649600000000, 0.7571629800000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.4751317000000000, 0.4004386000000000, 0.2776830600000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.5248683000000000, 0.9004386000000000, 0.2223169400000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.5248683000000000, 0.5995614000000000, 0.7223169400000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.4751317000000000, 0.0995614000000000, 0.7776830600000000 ]
mass: 30.973762
- symbol: S # 9
coordinates: [ 0.6683703900000000, 0.6568731700000000, 0.5921745100000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.3316296100000000, 0.1568731700000000, 0.9078254900000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.3316296100000000, 0.3431268300000000, 0.4078254900000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.6683703900000000, 0.8431268300000000, 0.0921745100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.4327099700000000, 0.3744771200000000, 0.0746647800000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.5672900300000000, 0.8744771200000000, 0.4253352200000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.5672900300000000, 0.6255228800000000, 0.9253352200000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.4327099700000000, 0.1255228800000000, 0.5746647800000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.0368197000000000, 0.8726246900000000, 0.9684558400000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.9631803000000000, 0.3726246900000000, 0.5315441600000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.9631803000000000, 0.1273753100000000, 0.0315441600000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0368197000000000, 0.6273753100000000, 0.4684558400000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.9525519000000000, 0.9856185400000000, 0.2493025400000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.0474481000000000, 0.4856185400000000, 0.2506974600000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.0474481000000000, 0.0143814600000000, 0.7506974600000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.9525519000000000, 0.5143814600000000, 0.7493025400000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.4635997800000000, 0.9804079900000000, 0.8177598300000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.5364002200000000, 0.4804079900000000, 0.6822401700000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.5364002200000000, 0.0195920100000000, 0.1822401700000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.4635997800000000, 0.5195920100000000, 0.3177598300000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.6869586500000000, 0.1319015000000000, 0.8274561900000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.3130413500000000, 0.6319015000000000, 0.6725438100000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.3130413500000000, 0.8680985000000000, 0.1725438100000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.6869586500000000, 0.3680985000000000, 0.3274561900000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.7846437600000000, 0.8818012200000001, 0.7220928800000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.2153562400000000, 0.3818012200000000, 0.7779071200000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.2153562400000000, 0.1181987800000000, 0.2779071200000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.7846437600000000, 0.6181987799999999, 0.2220928800000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.1265336300000000, 0.8245325000000000, 0.6353349000000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.8734663700000000, 0.3245325000000000, 0.8646651000000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.8734663700000000, 0.1754675000000000, 0.3646651000000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.1265336300000000, 0.6754675000000000, 0.1353349000000000 ]
mass: 32.065000
- symbol: K # 41
coordinates: [ 0.7327405200000000, 0.4708256000000000, 0.0146320100000000 ]
mass: 39.098300
- symbol: K # 42
coordinates: [ 0.2672594800000000, 0.9708256000000000, 0.4853679900000000 ]
mass: 39.098300
- symbol: K # 43
coordinates: [ 0.2672594800000000, 0.5291744000000000, 0.9853679900000000 ]
mass: 39.098300
- symbol: K # 44
coordinates: [ 0.7327405200000000, 0.0291744000000000, 0.5146320100000000 ]
mass: 39.098300
- symbol: K # 45
coordinates: [ 0.6116566500000000, 0.2116299200000000, 0.1300973800000000 ]
mass: 39.098300
- symbol: K # 46
coordinates: [ 0.3883433500000000, 0.7116299200000000, 0.3699026200000000 ]
mass: 39.098300
- symbol: K # 47
coordinates: [ 0.3883433500000000, 0.7883700800000000, 0.8699026200000000 ]
mass: 39.098300
- symbol: K # 48
coordinates: [ 0.6116566500000000, 0.2883700800000000, 0.6300973800000000 ]
mass: 39.098300
- symbol: K # 49
coordinates: [ 0.8800689900000001, 0.7052633200000000, 0.8752062800000000 ]
mass: 39.098300
- symbol: K # 50
coordinates: [ 0.1199310100000000, 0.2052633200000000, 0.6247937200000000 ]
mass: 39.098300
- symbol: K # 51
coordinates: [ 0.1199310100000000, 0.2947366800000000, 0.1247937200000000 ]
mass: 39.098300
- symbol: K # 52
coordinates: [ 0.8800689900000001, 0.7947366800000000, 0.3752062800000000 ]
mass: 39.098300
- symbol: La # 53
coordinates: [ 0.7738238100000000, 0.5124267400000000, 0.4698114400000000 ]
mass: 138.905470
- symbol: La # 54
coordinates: [ 0.2261761900000000, 0.0124267400000000, 0.0301885600000000 ]
mass: 138.905470
- symbol: La # 55
coordinates: [ 0.2261761900000000, 0.4875732600000000, 0.5301885600000000 ]
mass: 138.905470
- symbol: La # 56
coordinates: [ 0.7738238100000000, 0.9875732600000000, 0.9698114400000000 ]
mass: 138.905470
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.