mp-24799-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.1958350699999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -5.0979175300000001, 8.8298521700000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.5616990200000007 ] # c
points:
- symbol: H # 1
coordinates: [ 0.4943294400000000, 0.9886588600000000, 0.7151363800000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.0113411400000000, 0.5056705600000000, 0.7151363800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.4943294400000000, 0.5056705600000000, 0.7151363800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.8390039000000000, 0.1609961000000000, 0.9515302900000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.5667883800000000, 0.1335767800000000, 0.5316295700000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.8664232200000000, 0.4332116200000000, 0.5316295700000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.5667883800000000, 0.4332116200000000, 0.5316295700000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.7665449600000001, 0.2334550400000000, 0.1350370900000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.7665449600000001, 0.5330898900000000, 0.1350370900000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.4669101100000000, 0.2334550400000000, 0.1350370900000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.8390039000000000, 0.6780078000000000, 0.9515302900000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.3219922000000000, 0.1609961000000000, 0.9515302900000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.1609961000000000, 0.3219922000000000, 0.0484697100000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.6780078000000000, 0.8390039000000000, 0.0484697100000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.1609961000000000, 0.8390039000000000, 0.0484697100000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.5056705600000000, 0.4943294400000000, 0.2848636200000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.2334550400000000, 0.4669101100000000, 0.8649629100000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.5330898900000000, 0.7665449600000001, 0.8649629100000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.2334550400000000, 0.7665449600000001, 0.8649629100000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.4332116200000000, 0.5667883800000000, 0.4683704300000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.4332116200000000, 0.8664232200000000, 0.4683704300000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.1335767800000000, 0.5667883800000000, 0.4683704300000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.5056705600000000, 0.0113411400000000, 0.2848636200000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.9886588600000000, 0.4943294400000000, 0.2848636200000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.8276627700000000, 0.6553255300000000, 0.3818030400000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.3446744700000000, 0.1723372300000000, 0.3818030400000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.8276627700000000, 0.1723372300000000, 0.3818030400000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.1723372300000000, 0.8276627700000000, 0.6181969600000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.9001217100000000, 0.8002434500000000, 0.1982962400000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.1997565500000000, 0.0998782900000000, 0.1982962400000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.9001217100000000, 0.0998782900000000, 0.1982962400000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.0998782900000000, 0.9001217100000000, 0.8017037600000000 ]
mass: 1.007940
- symbol: H # 33
coordinates: [ 0.0998782900000000, 0.1997565500000000, 0.8017037600000000 ]
mass: 1.007940
- symbol: H # 34
coordinates: [ 0.8002434500000000, 0.9001217100000000, 0.8017037600000000 ]
mass: 1.007940
- symbol: H # 35
coordinates: [ 0.1723372300000000, 0.3446744700000000, 0.6181969600000000 ]
mass: 1.007940
- symbol: H # 36
coordinates: [ 0.6553255300000000, 0.8276627700000000, 0.6181969600000000 ]
mass: 1.007940
- symbol: B # 37
coordinates: [ 0.9062519200000000, 0.0937480800000000, 0.9724712200000000 ]
mass: 10.811000
- symbol: B # 38
coordinates: [ 0.4270814100000000, 0.5729185900000000, 0.6941954500000000 ]
mass: 10.811000
- symbol: B # 39
coordinates: [ 0.1458371700000000, 0.5729185900000000, 0.6941954500000000 ]
mass: 10.811000
- symbol: B # 40
coordinates: [ 0.4270814100000000, 0.8541628300000000, 0.6941954500000000 ]
mass: 10.811000
- symbol: B # 41
coordinates: [ 0.7245719600000000, 0.4491439100000000, 0.2174772700000000 ]
mass: 10.811000
- symbol: B # 42
coordinates: [ 0.5508560900000000, 0.2754280400000000, 0.2174772700000000 ]
mass: 10.811000
- symbol: B # 43
coordinates: [ 0.7245719600000000, 0.2754280400000000, 0.2174772700000000 ]
mass: 10.811000
- symbol: B # 44
coordinates: [ 0.6087613700000000, 0.3912386300000000, 0.4491894000000000 ]
mass: 10.811000
- symbol: B # 45
coordinates: [ 0.6087613700000000, 0.2175227600000000, 0.4491894000000000 ]
mass: 10.811000
- symbol: B # 46
coordinates: [ 0.7824772400000000, 0.3912386300000000, 0.4491894000000000 ]
mass: 10.811000
- symbol: B # 47
coordinates: [ 0.9062519200000000, 0.8125038400000000, 0.9724712200000000 ]
mass: 10.811000
- symbol: B # 48
coordinates: [ 0.1874961600000000, 0.0937480800000000, 0.9724712200000000 ]
mass: 10.811000
- symbol: B # 49
coordinates: [ 0.5729185900000000, 0.4270814100000000, 0.3058045500000000 ]
mass: 10.811000
- symbol: B # 50
coordinates: [ 0.0937480800000000, 0.9062519200000000, 0.0275287800000000 ]
mass: 10.811000
- symbol: B # 51
coordinates: [ 0.8125038400000000, 0.9062519200000000, 0.0275287800000000 ]
mass: 10.811000
- symbol: B # 52
coordinates: [ 0.0937480800000000, 0.1874961600000000, 0.0275287800000000 ]
mass: 10.811000
- symbol: B # 53
coordinates: [ 0.3912386300000000, 0.7824772400000000, 0.5508106000000000 ]
mass: 10.811000
- symbol: B # 54
coordinates: [ 0.2175227600000000, 0.6087613700000000, 0.5508106000000000 ]
mass: 10.811000
- symbol: B # 55
coordinates: [ 0.3912386300000000, 0.6087613700000000, 0.5508106000000000 ]
mass: 10.811000
- symbol: B # 56
coordinates: [ 0.2754280400000000, 0.7245719600000000, 0.7825227300000001 ]
mass: 10.811000
- symbol: B # 57
coordinates: [ 0.2754280400000000, 0.5508560900000000, 0.7825227300000001 ]
mass: 10.811000
- symbol: B # 58
coordinates: [ 0.4491439100000000, 0.7245719600000000, 0.7825227300000001 ]
mass: 10.811000
- symbol: B # 59
coordinates: [ 0.5729185900000000, 0.1458371700000000, 0.3058045500000000 ]
mass: 10.811000
- symbol: B # 60
coordinates: [ 0.8541628300000000, 0.4270814100000000, 0.3058045500000000 ]
mass: 10.811000
- symbol: B # 61
coordinates: [ 0.2395852600000000, 0.7604147400000000, 0.6391378900000000 ]
mass: 10.811000
- symbol: B # 62
coordinates: [ 0.7604147400000000, 0.2395852600000000, 0.3608621100000000 ]
mass: 10.811000
- symbol: B # 63
coordinates: [ 0.4791705100000000, 0.2395852600000000, 0.3608621100000000 ]
mass: 10.811000
- symbol: B # 64
coordinates: [ 0.7604147400000000, 0.5208294900000000, 0.3608621100000000 ]
mass: 10.811000
- symbol: B # 65
coordinates: [ 0.0579052900000000, 0.1158105800000000, 0.8841439300000000 ]
mass: 10.811000
- symbol: B # 66
coordinates: [ 0.8841894200000000, 0.9420947100000000, 0.8841439300000000 ]
mass: 10.811000
- symbol: B # 67
coordinates: [ 0.0579052900000000, 0.9420947100000000, 0.8841439300000000 ]
mass: 10.811000
- symbol: B # 68
coordinates: [ 0.9420947100000000, 0.0579052900000000, 0.1158560700000000 ]
mass: 10.811000
- symbol: B # 69
coordinates: [ 0.9420947100000000, 0.8841894200000000, 0.1158560700000000 ]
mass: 10.811000
- symbol: B # 70
coordinates: [ 0.1158105800000000, 0.0579052900000000, 0.1158560700000000 ]
mass: 10.811000
- symbol: B # 71
coordinates: [ 0.2395852600000000, 0.4791705100000000, 0.6391378900000000 ]
mass: 10.811000
- symbol: B # 72
coordinates: [ 0.5208294900000000, 0.7604147400000000, 0.6391378900000000 ]
mass: 10.811000
- symbol: Cl # 73
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 35.453000
- symbol: Cl # 74
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 35.453000
- symbol: Cl # 75
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cs # 76
coordinates: [ 0.3333333300000000, 0.1666666700000000, 0.6666666700000000 ]
mass: 132.905452
- symbol: Cs # 77
coordinates: [ 0.8333333300000000, 0.1666666700000000, 0.6666666700000000 ]
mass: 132.905452
- symbol: Cs # 78
coordinates: [ 0.8333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 132.905452
- symbol: Cs # 79
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 132.905452
- symbol: Cs # 80
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 132.905452
- symbol: Cs # 81
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 132.905452
- symbol: Cs # 82
coordinates: [ 0.6666666700000000, 0.8333333300000000, 0.3333333300000000 ]
mass: 132.905452
- symbol: Cs # 83
coordinates: [ 0.1666666700000000, 0.8333333300000000, 0.3333333300000000 ]
mass: 132.905452
- symbol: Cs # 84
coordinates: [ 0.1666666700000000, 0.3333333300000000, 0.3333333300000000 ]
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
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.