mp-10410-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 4.1631379300000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 17.8660901199999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 26.4925718699999990 ] # c
points:
- symbol: S # 1
coordinates: [ 0.0000000000000000, 0.0785342200000000, 0.3226251000000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.5000000000000000, 0.4214657800000000, 0.8226251000000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.0000000000000000, 0.0939765100000000, 0.1828766600000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.5000000000000000, 0.4060234900000000, 0.6828766600000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.0000000000000000, 0.1540584400000000, 0.4902149900000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.5000000000000000, 0.3459415600000000, 0.9902149900000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.0000000000000000, 0.1582987800000000, 0.0178139400000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.5000000000000000, 0.3417012200000000, 0.5178139400000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.0000000000000000, 0.2628139700000000, 0.7703024100000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.5000000000000000, 0.2371860300000000, 0.2703024100000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.0000000000000000, 0.2880331100000000, 0.3767644300000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.5000000000000000, 0.2119668900000000, 0.8767644300000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.0000000000000000, 0.2932880900000000, 0.1320965700000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.5000000000000000, 0.2067119100000000, 0.6320965700000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.0000000000000000, 0.4279010700000000, 0.2467607800000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.5000000000000000, 0.0720989300000000, 0.7467607800000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.0000000000000000, 0.4832055000000000, 0.4309406900000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.5000000000000000, 0.0167945000000000, 0.9309406900000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.5000000000000000, 0.0099804300000000, 0.5718031300000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0000000000000000, 0.4900195700000000, 0.0718031300000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5000000000000000, 0.5785342200000000, 0.3226251000000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.0000000000000000, 0.9214657800000000, 0.8226251000000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.5000000000000000, 0.5939765100000000, 0.1828766600000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.0000000000000000, 0.9060234900000000, 0.6828766600000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.5000000000000000, 0.6540584400000000, 0.4902149900000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.0000000000000000, 0.8459415600000000, 0.9902149900000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.5000000000000000, 0.6582987800000000, 0.0178139400000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.0000000000000000, 0.8417012200000000, 0.5178139400000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.5000000000000000, 0.7628139700000000, 0.7703024100000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.0000000000000000, 0.7371860300000000, 0.2703024100000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.5000000000000000, 0.7880331100000000, 0.3767644300000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.0000000000000000, 0.7119668900000000, 0.8767644300000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.5000000000000000, 0.7932880900000000, 0.1320965700000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.0000000000000000, 0.7067119100000000, 0.6320965700000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.5000000000000000, 0.9279010700000000, 0.2467607800000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.0000000000000000, 0.5720989300000000, 0.7467607800000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.5000000000000000, 0.9832055000000000, 0.4309406900000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.0000000000000000, 0.5167945000000000, 0.9309406900000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.0000000000000000, 0.5099804300000000, 0.5718031300000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.5000000000000000, 0.9900195700000000, 0.0718031300000000 ]
mass: 32.065000
- symbol: Cd # 41
coordinates: [ 0.0000000000000000, 0.2824611100000000, 0.2316700600000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.5000000000000000, 0.2175388900000000, 0.7316700600000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.0000000000000000, 0.3394232700000000, 0.4613763700000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.5000000000000000, 0.1605767300000000, 0.9613763700000000 ]
mass: 112.411000
- symbol: Cd # 45
coordinates: [ 0.0000000000000000, 0.3466315800000000, 0.0445310500000000 ]
mass: 112.411000
- symbol: Cd # 46
coordinates: [ 0.5000000000000000, 0.1533684200000000, 0.5445310500000000 ]
mass: 112.411000
- symbol: Cd # 47
coordinates: [ 0.5000000000000000, 0.7824611100000000, 0.2316700600000000 ]
mass: 112.411000
- symbol: Cd # 48
coordinates: [ 0.0000000000000000, 0.7175388900000000, 0.7316700600000000 ]
mass: 112.411000
- symbol: Cd # 49
coordinates: [ 0.5000000000000000, 0.8394232700000001, 0.4613763700000000 ]
mass: 112.411000
- symbol: Cd # 50
coordinates: [ 0.0000000000000000, 0.6605767299999999, 0.9613763700000000 ]
mass: 112.411000
- symbol: Cd # 51
coordinates: [ 0.5000000000000000, 0.8466315800000001, 0.0445310500000000 ]
mass: 112.411000
- symbol: Cd # 52
coordinates: [ 0.0000000000000000, 0.6533684199999999, 0.5445310500000000 ]
mass: 112.411000
- symbol: Ba # 53
coordinates: [ 0.5000000000000000, 0.4044398500000000, 0.3383536000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.0000000000000000, 0.0955601500000000, 0.8383536000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.5000000000000000, 0.4252905600000000, 0.1568574700000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.0000000000000000, 0.0747094400000000, 0.6568574700000001 ]
mass: 137.327000
- symbol: Ba # 57
coordinates: [ 0.0000000000000000, 0.3351838700000000, 0.6091032300000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.5000000000000000, 0.1648161300000000, 0.1091032300000000 ]
mass: 137.327000
- symbol: Ba # 59
coordinates: [ 0.0000000000000000, 0.3374073200000000, 0.8923325100000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.5000000000000000, 0.1625926800000000, 0.3923325100000000 ]
mass: 137.327000
- symbol: Ba # 61
coordinates: [ 0.0000000000000000, 0.9044398500000000, 0.3383536000000000 ]
mass: 137.327000
- symbol: Ba # 62
coordinates: [ 0.5000000000000000, 0.5955601500000000, 0.8383536000000000 ]
mass: 137.327000
- symbol: Ba # 63
coordinates: [ 0.0000000000000000, 0.9252905600000000, 0.1568574700000000 ]
mass: 137.327000
- symbol: Ba # 64
coordinates: [ 0.5000000000000000, 0.5747094400000000, 0.6568574700000001 ]
mass: 137.327000
- symbol: Ba # 65
coordinates: [ 0.5000000000000000, 0.8351838700000001, 0.6091032300000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.0000000000000000, 0.6648161299999999, 0.1091032300000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.5000000000000000, 0.8374073200000000, 0.8923325100000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.0000000000000000, 0.6625926800000000, 0.3923325100000000 ]
mass: 137.327000
- symbol: Sm # 69
coordinates: [ 0.5000000000000000, 0.4963108300000000, 0.4992832600000000 ]
mass: 150.360000
- symbol: Sm # 70
coordinates: [ 0.0000000000000000, 0.0036891700000000, 0.9992832600000000 ]
mass: 150.360000
- symbol: Sm # 71
coordinates: [ 0.0000000000000000, 0.4174572200000000, 0.7538437900000000 ]
mass: 150.360000
- symbol: Sm # 72
coordinates: [ 0.5000000000000000, 0.0825427800000000, 0.2538437900000000 ]
mass: 150.360000
- symbol: Sm # 73
coordinates: [ 0.0000000000000000, 0.9963108300000000, 0.4992832600000000 ]
mass: 150.360000
- symbol: Sm # 74
coordinates: [ 0.5000000000000000, 0.5036891700000000, 0.9992832600000000 ]
mass: 150.360000
- symbol: Sm # 75
coordinates: [ 0.5000000000000000, 0.9174572200000000, 0.7538437900000000 ]
mass: 150.360000
- symbol: Sm # 76
coordinates: [ 0.0000000000000000, 0.5825427800000000, 0.2538437900000000 ]
mass: 150.360000
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
- 73
- 74
- 75
- 76
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.