mp-8610-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.3990689500000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -2.6995344700000001, 4.6757308699999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.9093651800000000 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0094014300000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.6853788400000000, 0.7030231700000000, 0.2161291300000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.2969768300000000, 0.9823556600000000, 0.2161291300000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.0176443400000000, 0.3146211600000000, 0.2161291300000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.9812878300000000, 0.6303101600000000, 0.1172042100000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.3696898400000000, 0.3509776700000000, 0.1172042100000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3239319100000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.6490223300000000, 0.0187121700000000, 0.1172042100000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3427347600000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.3520455000000000, 0.0363565100000000, 0.5494624600000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.9636434900000000, 0.3156890000000000, 0.5494624600000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.6843110000000000, 0.6479545000000000, 0.5494624600000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.6479545000000000, 0.9636434900000000, 0.4505375400000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.0363565100000000, 0.6843110000000000, 0.4505375400000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6572652400000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.3156890000000000, 0.3520455000000000, 0.4505375400000000 ]
mass: 6.941000
- symbol: Li # 17
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6760680900000000 ]
mass: 6.941000
- symbol: Li # 18
coordinates: [ 0.0187121700000000, 0.3696898400000000, 0.8827957900000000 ]
mass: 6.941000
- symbol: Li # 19
coordinates: [ 0.6303101600000000, 0.6490223300000000, 0.8827957900000000 ]
mass: 6.941000
- symbol: Li # 20
coordinates: [ 0.3509776700000000, 0.9812878300000000, 0.8827957900000000 ]
mass: 6.941000
- symbol: Li # 21
coordinates: [ 0.3146211600000000, 0.2969768300000000, 0.7838708700000000 ]
mass: 6.941000
- symbol: Li # 22
coordinates: [ 0.7030231700000000, 0.0176443400000000, 0.7838708700000000 ]
mass: 6.941000
- symbol: Li # 23
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9905985700000000 ]
mass: 6.941000
- symbol: Li # 24
coordinates: [ 0.9823556600000000, 0.6853788400000000, 0.7838708700000000 ]
mass: 6.941000
- symbol: O # 25
coordinates: [ 0.6535358300000000, 0.0166370400000000, 0.2533051300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3035654600000000, 0.9868691600000000, 0.0800282000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.0131308400000000, 0.3166963000000000, 0.0800282000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9833629600000000, 0.6368987900000000, 0.2533051300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3631012100000000, 0.3464641700000000, 0.2533051300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6833037000000000, 0.6964345400000000, 0.0800282000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3202024900000000, 0.3499703700000000, 0.5866384600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9702321300000000, 0.3202024900000000, 0.4133615400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6797975100000000, 0.6500296300000000, 0.4133615400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6500296300000000, 0.9702321300000000, 0.5866384600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.0297678700000000, 0.6797975100000000, 0.5866384600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3499703700000000, 0.0297678700000000, 0.4133615400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.9868691600000000, 0.6833037000000000, 0.9199718000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6368987900000000, 0.6535358300000000, 0.7466948700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3464641700000000, 0.9833629600000000, 0.7466948700000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3166963000000000, 0.3035654600000000, 0.9199718000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6964345400000000, 0.0131308400000000, 0.9199718000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.0166370400000000, 0.3631012100000000, 0.7466948700000000 ]
mass: 15.999400
- symbol: Pt # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 195.084000
- symbol: Pt # 44
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 195.084000
- symbol: Pt # 45
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 195.084000
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
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.