mp-15012-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 15.5852569499999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -7.7926284700000004, 13.4972284400000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.4513614700000002 ] # c
points:
- symbol: B # 1
coordinates: [ 0.5515763000000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.3333333300000000, 0.5515763000000000, 0.9166666700000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.1150903700000000, 0.1150903700000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.1150903700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.3333333300000000, 0.7817570300000000, 0.4166666700000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.5515763000000000, 0.2182429700000000, 0.0833333300000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.2182429700000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0000000000000000, 0.8849096300000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.7817570300000000, 0.4484237000000000, 0.5833333300000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.7817570300000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.0000000000000000, 0.1150903700000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.2182429700000000, 0.5515763000000000, 0.4166666700000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.8849096300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.6666666700000000, 0.2182429700000000, 0.5833333300000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.4484237000000000, 0.7817570300000000, 0.9166666700000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.4484237000000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.6666666700000000, 0.4484237000000000, 0.0833333300000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.8849096300000000, 0.8849096300000000, 0.7500000000000000 ]
mass: 10.811000
- symbol: S # 19
coordinates: [ 0.1194784500000000, 0.1194784500000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.3333333300000000, 0.5471882200000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5471882200000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5471882200000000, 0.2138548900000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.3333333300000000, 0.7861451100000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.1194784500000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.4378830400000000, 0.1045497000000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.3333333300000000, 0.8954503000000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.2287836300000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.2287836300000000, 0.2287836300000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.3333333300000000, 0.4378830400000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.4378830400000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.7861451100000000, 0.4528117800000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.0000000000000000, 0.8805215500000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.2138548900000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.2138548900000000, 0.5471882200000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.0000000000000000, 0.1194784500000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.7861451100000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.1045497000000000, 0.4378830400000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.0000000000000000, 0.2287836300000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.8954503000000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.8954503000000000, 0.5621169600000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.0000000000000000, 0.7712163700000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.1045497000000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.4528117800000000, 0.7861451100000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.6666666700000000, 0.2138548900000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.8805215500000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.8805215500000000, 0.8805215500000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.6666666700000000, 0.4528117800000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.4528117800000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 49
coordinates: [ 0.7712163700000000, 0.7712163700000000, 0.7500000000000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.6666666700000000, 0.5621169600000000, 0.0833333300000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.5621169600000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.5621169600000000, 0.8954503000000000, 0.9166666700000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.6666666700000000, 0.1045497000000000, 0.5833333300000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.7712163700000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 32.065000
- symbol: K # 55
coordinates: [ 0.2147163600000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 56
coordinates: [ 0.3333333300000000, 0.2147163600000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 57
coordinates: [ 0.4519503100000000, 0.4519503100000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 58
coordinates: [ 0.4519503100000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 59
coordinates: [ 0.3333333300000000, 0.1186169800000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.2147163600000000, 0.8813830200000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 61
coordinates: [ 0.8813830200000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.0000000000000000, 0.5480496900000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 63
coordinates: [ 0.1186169800000000, 0.7852836399999999, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 64
coordinates: [ 0.1186169800000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 65
coordinates: [ 0.0000000000000000, 0.4519503100000000, 0.7500000000000000 ]
mass: 39.098300
- symbol: K # 66
coordinates: [ 0.8813830200000000, 0.2147163600000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 67
coordinates: [ 0.5480496900000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 39.098300
- symbol: K # 68
coordinates: [ 0.6666666700000000, 0.8813830200000000, 0.5833333300000000 ]
mass: 39.098300
- symbol: K # 69
coordinates: [ 0.7852836399999999, 0.1186169800000000, 0.9166666700000000 ]
mass: 39.098300
- symbol: K # 70
coordinates: [ 0.7852836399999999, 0.6666666700000000, 0.4166666700000000 ]
mass: 39.098300
- symbol: K # 71
coordinates: [ 0.6666666700000000, 0.7852836399999999, 0.0833333300000000 ]
mass: 39.098300
- symbol: K # 72
coordinates: [ 0.5480496900000000, 0.5480496900000000, 0.7500000000000000 ]
mass: 39.098300
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.