mp-22694-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.9084540099999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 18.6263725800000017, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.9478324300000001 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.3246421100000000, 0.3495485100000000, 0.7005730300000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.6753578900000000, 0.6504514900000000, 0.2005730300000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.1753578900000000, 0.8495485100000000, 0.2005730300000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.8246421100000000, 0.1504514900000000, 0.7005730300000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.4880321900000000, 0.9428328700000000, 0.1982792100000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.5119678100000000, 0.0571671300000000, 0.6982792100000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.0119678100000000, 0.4428328700000000, 0.6982792100000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.9880321900000000, 0.5571671300000000, 0.1982792100000000 ]
mass: 6.941000
- symbol: O # 9
coordinates: [ 0.2476189900000000, 0.3510168200000000, 0.0828784300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.7523810100000000, 0.6489831800000000, 0.5828784299999999 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2523810100000000, 0.8510168200000000, 0.5828784299999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7476189900000000, 0.1489831800000000, 0.0828784300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3978115000000000, 0.4712577000000000, 0.1093180500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6021885000000000, 0.5287423000000000, 0.6093180500000001 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1021885000000000, 0.9712577000000000, 0.6093180500000001 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8978115000000000, 0.0287423000000000, 0.1093180500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2351412900000000, 0.2585911000000000, 0.5798049700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7648587100000001, 0.7414089000000000, 0.0798049700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.2648587100000000, 0.7585911000000000, 0.0798049700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7351412899999999, 0.2414089000000000, 0.5798049700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0563817300000000, 0.1478521800000000, 0.5572118000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9436182700000000, 0.8521478200000000, 0.0572118000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4436182700000000, 0.6478521800000000, 0.0572118000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5563817300000000, 0.3521478200000000, 0.5572118000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.2035118700000000, 0.1812500400000000, 0.0009465900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7964881300000000, 0.8187499600000000, 0.5009465900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2964881300000000, 0.6812500400000000, 0.5009465900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7035118700000000, 0.3187499600000000, 0.0009465900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3737964900000000, 0.1364164100000000, 0.5979243000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6262035100000000, 0.8635835900000000, 0.0979243000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1262035100000000, 0.6364164100000000, 0.0979243000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8737964900000000, 0.3635835900000000, 0.5979243000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7212118500000000, 0.0716588800000000, 0.5058330599999999 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2787881500000000, 0.9283411200000000, 0.0058330600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7787881500000000, 0.5716588800000000, 0.0058330600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2212118500000000, 0.4283411200000000, 0.5058330599999999 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5831539500000000, 0.0319605500000000, 0.0635511200000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.4168460500000000, 0.9680394500000000, 0.5635511200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9168460500000000, 0.5319605500000000, 0.5635511200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0831539500000000, 0.4680394500000000, 0.0635511200000000 ]
mass: 15.999400
- symbol: P # 41
coordinates: [ 0.2345152500000000, 0.4287478600000000, 0.1947152900000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.7654847500000000, 0.5712521400000000, 0.6947152900000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.2654847500000000, 0.9287478600000000, 0.6947152900000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.7345152500000000, 0.0712521400000000, 0.1947152900000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.7184109600000000, 0.3197340500000000, 0.6888764900000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.2815890400000000, 0.6802659500000000, 0.1888764900000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.7815890400000000, 0.8197340500000000, 0.1888764900000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.2184109600000000, 0.1802659500000000, 0.6888764900000000 ]
mass: 30.973762
- symbol: Pb # 49
coordinates: [ 0.5234901700000000, 0.2315012300000000, 0.2384273100000000 ]
mass: 207.200000
- symbol: Pb # 50
coordinates: [ 0.4765098300000000, 0.7684987700000000, 0.7384273099999999 ]
mass: 207.200000
- symbol: Pb # 51
coordinates: [ 0.9765098300000000, 0.7315012300000000, 0.7384273099999999 ]
mass: 207.200000
- symbol: Pb # 52
coordinates: [ 0.0234901700000000, 0.2684987700000000, 0.2384273100000000 ]
mass: 207.200000
- symbol: Pb # 53
coordinates: [ 0.6811193700000000, 0.4468308600000000, 0.2496602900000000 ]
mass: 207.200000
- symbol: Pb # 54
coordinates: [ 0.3188806300000000, 0.5531691399999999, 0.7496602900000000 ]
mass: 207.200000
- symbol: Pb # 55
coordinates: [ 0.8188806300000000, 0.9468308600000001, 0.7496602900000000 ]
mass: 207.200000
- symbol: Pb # 56
coordinates: [ 0.1811193700000000, 0.0531691400000000, 0.2496602900000000 ]
mass: 207.200000
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.