mp-15433-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.7822385900000004, 0.0000000000000000, 0.0094330200000000 ] # a
- [ 0.0000000000000000, 7.1381320700000002, 0.0000000000000000 ] # b
- [ -0.1380216700000000, 0.0000000000000000, 16.5876048900000015 ] # c
points:
- symbol: K # 1
coordinates: [ 0.1435617400000000, 0.0201331400000000, 0.9910354099999999 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.8564382600000000, 0.5201331400000000, 0.5089645900000001 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.8564382600000000, 0.9798668600000000, 0.0089645900000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.1435617400000000, 0.4798668600000000, 0.4910354100000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.6526838000000000, 0.4641243000000000, 0.0211324200000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.3473162000000000, 0.9641243000000000, 0.4788675800000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.3473162000000000, 0.5358757000000000, 0.9788675800000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.6526838000000000, 0.0358757000000000, 0.5211324200000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.9267746900000000, 0.4757434200000000, 0.1122694000000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.0732253100000000, 0.9757434200000000, 0.3877306000000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.0732253100000000, 0.5242565800000000, 0.8877306000000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.9267746900000000, 0.0242565800000000, 0.6122694000000000 ]
mass: 39.098300
- symbol: K # 13
coordinates: [ 0.4429573400000000, 0.0394868600000000, 0.8941304100000000 ]
mass: 39.098300
- symbol: K # 14
coordinates: [ 0.5570426600000000, 0.5394868600000000, 0.6058695900000000 ]
mass: 39.098300
- symbol: K # 15
coordinates: [ 0.5570426600000000, 0.9605131400000000, 0.1058695900000000 ]
mass: 39.098300
- symbol: K # 16
coordinates: [ 0.4429573400000000, 0.4605131400000000, 0.3941304100000000 ]
mass: 39.098300
- symbol: Ga # 17
coordinates: [ 0.6844858300000000, 0.7146710400000000, 0.8328144400000000 ]
mass: 69.723000
- symbol: Ga # 18
coordinates: [ 0.3155141700000000, 0.2146710400000000, 0.6671855600000000 ]
mass: 69.723000
- symbol: Ga # 19
coordinates: [ 0.3155141700000000, 0.2853289600000000, 0.1671855600000000 ]
mass: 69.723000
- symbol: Ga # 20
coordinates: [ 0.6844858300000000, 0.7853289600000000, 0.3328144400000000 ]
mass: 69.723000
- symbol: Ga # 21
coordinates: [ 0.0915230800000000, 0.2106724700000000, 0.7305223300000000 ]
mass: 69.723000
- symbol: Ga # 22
coordinates: [ 0.9084769200000000, 0.7106724700000000, 0.7694776700000000 ]
mass: 69.723000
- symbol: Ga # 23
coordinates: [ 0.9084769200000000, 0.7893275300000000, 0.2694776700000000 ]
mass: 69.723000
- symbol: Ga # 24
coordinates: [ 0.0915230800000000, 0.2893275300000000, 0.2305223300000000 ]
mass: 69.723000
- symbol: Ga # 25
coordinates: [ 0.8189747400000000, 0.2291172300000000, 0.8251556700000000 ]
mass: 69.723000
- symbol: Ga # 26
coordinates: [ 0.1810252600000000, 0.7291172299999999, 0.6748443300000000 ]
mass: 69.723000
- symbol: Ga # 27
coordinates: [ 0.1810252600000000, 0.7708827700000001, 0.1748443300000000 ]
mass: 69.723000
- symbol: Ga # 28
coordinates: [ 0.8189747400000000, 0.2708827700000000, 0.3251556700000000 ]
mass: 69.723000
- symbol: Ga # 29
coordinates: [ 0.5920681700000000, 0.2317000100000000, 0.7592758200000000 ]
mass: 69.723000
- symbol: Ga # 30
coordinates: [ 0.4079318300000000, 0.7317000100000000, 0.7407241800000000 ]
mass: 69.723000
- symbol: Ga # 31
coordinates: [ 0.4079318300000000, 0.7682999900000000, 0.2407241800000000 ]
mass: 69.723000
- symbol: Ga # 32
coordinates: [ 0.5920681700000000, 0.2682999900000000, 0.2592758200000000 ]
mass: 69.723000
- symbol: Sb # 33
coordinates: [ 0.9750765500000000, 0.0332568100000000, 0.8282436500000000 ]
mass: 121.760000
- symbol: Sb # 34
coordinates: [ 0.0249234500000000, 0.5332568100000000, 0.6717563500000000 ]
mass: 121.760000
- symbol: Sb # 35
coordinates: [ 0.0249234500000000, 0.9667431900000000, 0.1717563500000000 ]
mass: 121.760000
- symbol: Sb # 36
coordinates: [ 0.9750765500000000, 0.4667431900000000, 0.3282436500000000 ]
mass: 121.760000
- symbol: Sb # 37
coordinates: [ 0.8363286900000000, 0.5528578500000000, 0.9020907900000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.1636713100000000, 0.0528578500000000, 0.5979092100000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.1636713100000000, 0.4471421500000000, 0.0979092100000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.8363286900000000, 0.9471421500000000, 0.4020907900000000 ]
mass: 121.760000
- symbol: Sb # 41
coordinates: [ 0.6703361500000000, 0.0613816600000000, 0.8880093000000000 ]
mass: 121.760000
- symbol: Sb # 42
coordinates: [ 0.3296638500000000, 0.5613816600000000, 0.6119907000000000 ]
mass: 121.760000
- symbol: Sb # 43
coordinates: [ 0.3296638500000000, 0.9386183400000000, 0.1119907000000000 ]
mass: 121.760000
- symbol: Sb # 44
coordinates: [ 0.6703361500000000, 0.4386183400000000, 0.3880093000000000 ]
mass: 121.760000
- symbol: Sb # 45
coordinates: [ 0.7491172900000000, 0.1821617100000000, 0.1794047400000000 ]
mass: 121.760000
- symbol: Sb # 46
coordinates: [ 0.2508827100000000, 0.6821617100000000, 0.3205952600000000 ]
mass: 121.760000
- symbol: Sb # 47
coordinates: [ 0.2508827100000000, 0.8178382900000000, 0.8205952600000000 ]
mass: 121.760000
- symbol: Sb # 48
coordinates: [ 0.7491172900000000, 0.3178382900000000, 0.6794047400000000 ]
mass: 121.760000
- symbol: Sb # 49
coordinates: [ 0.5241580800000000, 0.5324914700000000, 0.8360462300000000 ]
mass: 121.760000
- symbol: Sb # 50
coordinates: [ 0.4758419200000000, 0.0324914700000000, 0.6639537700000000 ]
mass: 121.760000
- symbol: Sb # 51
coordinates: [ 0.4758419200000000, 0.4675085300000000, 0.1639537700000000 ]
mass: 121.760000
- symbol: Sb # 52
coordinates: [ 0.5241580800000000, 0.9675085300000000, 0.3360462300000000 ]
mass: 121.760000
- symbol: Sb # 53
coordinates: [ 0.7519787800000000, 0.7793261300000000, 0.1841068700000000 ]
mass: 121.760000
- symbol: Sb # 54
coordinates: [ 0.2480212200000000, 0.2793261300000000, 0.3158931300000000 ]
mass: 121.760000
- symbol: Sb # 55
coordinates: [ 0.2480212200000000, 0.2206738700000000, 0.8158931300000000 ]
mass: 121.760000
- symbol: Sb # 56
coordinates: [ 0.7519787800000000, 0.7206738700000000, 0.6841068700000000 ]
mass: 121.760000
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.