mp-14380-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.3272144800000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.3825795099999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.1612060599999996 ] # c
points:
- symbol: F # 1
coordinates: [ 0.2861054000000000, 0.7203133700000000, 0.8788757800000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.7861054000000000, 0.7796866300000000, 0.1211242200000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.2138946000000000, 0.7796866300000000, 0.3788757800000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.7138946000000000, 0.7203133700000000, 0.6211242200000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.7138946000000000, 0.2796866300000000, 0.1211242200000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.2138946000000000, 0.2203133700000000, 0.8788757800000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.7861054000000000, 0.2203133700000000, 0.6211242200000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.2861054000000000, 0.2796866300000000, 0.3788757800000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.1978154600000000, 0.9993895300000000, 0.9811180600000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.6978154600000001, 0.5006104700000000, 0.0188819400000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.3021845400000000, 0.5006104700000000, 0.4811180600000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.8021845399999999, 0.9993895300000000, 0.5188819400000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.8021845399999999, 0.0006104700000000, 0.0188819400000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.3021845400000000, 0.4993895300000000, 0.9811180600000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.6978154600000001, 0.4993895300000000, 0.5188819400000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.1978154600000000, 0.0006104700000000, 0.4811180600000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.0197796500000000, 0.8428878000000000, 0.8863433600000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.4798325500000000, 0.8809155300000000, 0.9656420200000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.5197796500000000, 0.6571122000000000, 0.1136566400000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.9802203500000000, 0.8428878000000000, 0.6136566400000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.9802203500000000, 0.1571122000000000, 0.1136566400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.4802203500000000, 0.3428878000000000, 0.8863433600000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.5197796500000000, 0.3428878000000000, 0.6136566400000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.0197796500000000, 0.1571122000000000, 0.3863433600000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.2123658700000000, 0.4180000400000000, 0.7623654100000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.7123658700000000, 0.0819999600000000, 0.2376345900000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.2876341300000000, 0.0819999600000000, 0.2623654100000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.7876341300000000, 0.4180000400000000, 0.7376345900000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.7876341300000000, 0.5819999600000000, 0.2376345900000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.2876341300000000, 0.9180000400000000, 0.7623654100000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.7123658700000000, 0.9180000400000000, 0.7376345900000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.2123658700000000, 0.5819999600000000, 0.2623654100000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.2179498900000000, 0.1873061400000000, 0.5932555100000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.7179498900000000, 0.3126938600000000, 0.4067444900000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.2820501100000000, 0.3126938600000000, 0.0932555100000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.7820501100000000, 0.1873061400000000, 0.9067444900000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.7820501100000000, 0.8126938600000000, 0.4067444900000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.2820501100000000, 0.6873061400000000, 0.5932555100000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.7179498900000000, 0.6873061400000000, 0.9067444900000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.2179498900000000, 0.8126938600000000, 0.0932555100000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.4798325500000000, 0.1190844700000000, 0.4656420200000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.9798325500000000, 0.3809155300000000, 0.5343579800000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.0201674500000000, 0.3809155300000000, 0.9656420200000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.5201674500000000, 0.1190844700000000, 0.0343579800000000 ]
mass: 18.998403
- symbol: F # 45
coordinates: [ 0.5201674500000000, 0.8809155300000000, 0.5343579800000000 ]
mass: 18.998403
- symbol: F # 46
coordinates: [ 0.0201674500000000, 0.6190844700000000, 0.4656420200000000 ]
mass: 18.998403
- symbol: F # 47
coordinates: [ 0.9798325500000000, 0.6190844700000000, 0.0343579800000000 ]
mass: 18.998403
- symbol: F # 48
coordinates: [ 0.4802203500000000, 0.6571122000000000, 0.3863433600000000 ]
mass: 18.998403
- symbol: Na # 49
coordinates: [ 0.7468945700000000, 0.1424484700000000, 0.4257776900000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.2468945700000000, 0.3575515300000000, 0.5742223100000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.7531054300000000, 0.3575515300000000, 0.9257776900000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.2531054300000000, 0.1424484700000000, 0.0742223100000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.2531054300000000, 0.8575515300000000, 0.5742223100000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.7531054300000000, 0.6424484700000000, 0.4257776900000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.2468945700000000, 0.6424484700000000, 0.0742223100000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.7468945700000000, 0.8575515300000000, 0.9257776900000000 ]
mass: 22.989769
- symbol: Sn # 57
coordinates: [ 0.2502034800000000, 0.1377005800000000, 0.4256300400000000 ]
mass: 118.710000
- symbol: Sn # 58
coordinates: [ 0.7497965200000000, 0.1377005800000000, 0.0743699600000000 ]
mass: 118.710000
- symbol: Sn # 59
coordinates: [ 0.2497965200000000, 0.3622994200000000, 0.9256300400000000 ]
mass: 118.710000
- symbol: Sn # 60
coordinates: [ 0.2497965200000000, 0.6377005800000000, 0.4256300400000000 ]
mass: 118.710000
- symbol: Sn # 61
coordinates: [ 0.7502034800000000, 0.6377005800000000, 0.0743699600000000 ]
mass: 118.710000
- symbol: Sn # 62
coordinates: [ 0.7497965200000000, 0.8622994200000000, 0.5743699600000000 ]
mass: 118.710000
- symbol: Sn # 63
coordinates: [ 0.2502034800000000, 0.8622994200000000, 0.9256300400000000 ]
mass: 118.710000
- symbol: Sn # 64
coordinates: [ 0.7502034800000000, 0.3622994200000000, 0.5743699600000000 ]
mass: 118.710000
- symbol: Cs # 65
coordinates: [ 0.5000000000000000, 0.1200077600000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 66
coordinates: [ 0.0000000000000000, 0.3799922400000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 67
coordinates: [ 0.5000000000000000, 0.8799922400000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 68
coordinates: [ 0.0000000000000000, 0.0688187400000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 69
coordinates: [ 0.5000000000000000, 0.4311812600000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 70
coordinates: [ 0.0000000000000000, 0.9311812600000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 71
coordinates: [ 0.5000000000000000, 0.5688187400000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 72
coordinates: [ 0.0000000000000000, 0.6200077600000000, 0.7500000000000000 ]
mass: 132.905452
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.