mp-2931-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.0339511899999998, 0.0000000000000000, 0.0024010000000000 ] # a
- [ 0.0000000000000000, 8.7361765699999996, 0.0000000000000000 ] # b
- [ -1.7154035800000000, 0.0000000000000000, 9.5116129600000008 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.7603436300000000, 0.0797539200000000, 0.0003827700000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.2396563700000000, 0.0797539200000000, 0.4996172300000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.7396563700000000, 0.4202460800000000, 0.9996172300000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.2603436300000000, 0.4202460800000000, 0.5003827700000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.0000000000000000, 0.0840799400000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.5000000000000000, 0.4159200600000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.2603436300000000, 0.5797539200000000, 0.0003827700000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.7396563700000000, 0.5797539200000000, 0.4996172300000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.2396563700000000, 0.9202460800000000, 0.9996172300000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.7603436300000000, 0.9202460800000000, 0.5003827700000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.5000000000000000, 0.5840799400000000, 0.7500000000000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.0000000000000000, 0.9159200600000000, 0.2500000000000000 ]
mass: 6.941000
- symbol: O # 17
coordinates: [ 0.8618421500000000, 0.0934307100000000, 0.3663171400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8606557900000000, 0.2621453100000000, 0.8642219400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1381578500000000, 0.0934307100000000, 0.1336828600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6381578500000000, 0.4065692900000000, 0.6336828600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3932139500000000, 0.0840693700000000, 0.8641610300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1393442100000000, 0.2621453100000000, 0.6357780600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6393442100000000, 0.2378546900000000, 0.1357780600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3606557900000000, 0.2378546900000000, 0.3642219400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8932139500000000, 0.4159306300000000, 0.3641610300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6067860500000000, 0.0840693700000000, 0.6358389700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1067860500000000, 0.4159306300000000, 0.1358389700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3618421500000000, 0.4065692900000000, 0.8663171400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3618421500000000, 0.5934307100000000, 0.3663171400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3606557900000000, 0.7621453100000000, 0.8642219400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6381578500000000, 0.5934307100000000, 0.1336828600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1381578500000000, 0.9065692900000000, 0.6336828600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8932139500000000, 0.5840693700000000, 0.8641610300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6393442100000000, 0.7621453100000000, 0.6357780600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1393442100000000, 0.7378546900000000, 0.1357780600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8606557900000000, 0.7378546900000000, 0.3642219400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3932139500000000, 0.9159306300000000, 0.3641610300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1067860500000000, 0.5840693700000000, 0.6358389700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6067860500000000, 0.9159306300000000, 0.1358389700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8618421500000000, 0.9065692900000000, 0.8663171400000000 ]
mass: 15.999400
- symbol: Ti # 41
coordinates: [ 0.0000000000000000, 0.4171079000000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.0000000000000000, 0.2506055100000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 43
coordinates: [ 0.5000000000000000, 0.2493944900000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 44
coordinates: [ 0.5000000000000000, 0.0828921000000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 45
coordinates: [ 0.5000000000000000, 0.9171079000000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 46
coordinates: [ 0.5000000000000000, 0.7506055100000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 47
coordinates: [ 0.0000000000000000, 0.7493944900000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 48
coordinates: [ 0.0000000000000000, 0.5828921000000000, 0.2500000000000000 ]
mass: 47.867000
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
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.