mp-8704-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.5215643199999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.7607821699999997, 9.9779673899999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.3265063500000007 ] # c
points:
- symbol: K # 1
coordinates: [ 0.3268297500000000, 0.1313499400000000, 0.6726063400000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.8045201900000000, 0.6731702500000000, 0.6726063400000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.8686500600000000, 0.1954798100000000, 0.6726063400000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.9934964200000000, 0.5288131400000000, 0.5059396800000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.5353167200000000, 0.0065035800000000, 0.5059396800000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.4711868600000000, 0.4646832800000000, 0.5059396800000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.9934964200000000, 0.4646832800000000, 0.0059396800000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.4711868600000000, 0.0065035800000000, 0.0059396800000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.5353167200000000, 0.5288131400000000, 0.0059396800000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.6601630900000000, 0.8621464800000000, 0.8392730100000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.2019833900000000, 0.3398369100000000, 0.8392730100000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.1378535200000000, 0.7980166100000000, 0.8392730100000000 ]
mass: 39.098300
- symbol: K # 13
coordinates: [ 0.6601630900000000, 0.7980166100000000, 0.3392730100000000 ]
mass: 39.098300
- symbol: K # 14
coordinates: [ 0.1378535200000000, 0.3398369100000000, 0.3392730100000000 ]
mass: 39.098300
- symbol: K # 15
coordinates: [ 0.2019833900000000, 0.8621464800000000, 0.3392730100000000 ]
mass: 39.098300
- symbol: K # 16
coordinates: [ 0.3268297500000000, 0.1954798100000000, 0.1726063400000000 ]
mass: 39.098300
- symbol: K # 17
coordinates: [ 0.8686500600000000, 0.6731702500000000, 0.1726063400000000 ]
mass: 39.098300
- symbol: K # 18
coordinates: [ 0.8045201900000000, 0.1313499400000000, 0.1726063400000000 ]
mass: 39.098300
- symbol: Se # 19
coordinates: [ 0.2333286900000000, 0.8035733700000000, 0.6031105600000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6858741300000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.8999953600000000, 0.7630886800000000, 0.4364439000000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.5702446500000000, 0.7666713100000000, 0.6031105600000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.1964266300000000, 0.4297553500000000, 0.6031105600000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.2369113200000000, 0.1369067000000000, 0.4364439000000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.8630933000000000, 0.1000046400000000, 0.4364439000000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1858741300000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.8999953600000000, 0.1369067000000000, 0.9364439000000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0192074700000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.5666620300000000, 0.0964220100000000, 0.7697772300000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.2369113200000000, 0.1000046400000000, 0.9364439000000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.8630933000000000, 0.7630886800000000, 0.9364439000000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.9035779900000001, 0.4702400300000000, 0.7697772300000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.5297599700000000, 0.4333379700000000, 0.7697772300000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5192074700000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.5666620300000000, 0.4702400300000000, 0.2697772300000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3525408000000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.2333286900000000, 0.4297553500000000, 0.1031105600000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.9035779900000001, 0.4333379700000000, 0.2697772300000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.5297599700000000, 0.0964220100000000, 0.2697772300000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.5702446500000000, 0.8035733700000000, 0.1031105600000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.1964266300000000, 0.7666713100000000, 0.1031105600000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8525408000000000 ]
mass: 78.960000
- symbol: Sb # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.9984751600000000 ]
mass: 121.760000
- symbol: Sb # 44
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4984751600000000 ]
mass: 121.760000
- symbol: Sb # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3318084900000000 ]
mass: 121.760000
- symbol: Sb # 46
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8318084900000000 ]
mass: 121.760000
- symbol: Sb # 47
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6651418300000000 ]
mass: 121.760000
- symbol: Sb # 48
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1651418300000000 ]
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
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.