mp-3575-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.5973354099999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.2986677000000002, 7.4455108699999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.6542188299999996 ] # c
points:
- symbol: B # 1
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2837184500000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0496148800000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7837184500000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5496148800000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6170517900000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3829482100000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1170517900000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8829482100000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9503851200000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7162815500000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4503851200000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2162815500000000 ]
mass: 10.811000
- symbol: O # 13
coordinates: [ 0.1676854500000000, 0.1543751800000000, 0.1147522400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8456248200000001, 0.0133102700000000, 0.1147522400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9866897300000000, 0.8323145500000000, 0.1147522400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3466436000000000, 0.5122914900000000, 0.0519144300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1656478900000000, 0.6533563999999999, 0.0519144300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4877085100000000, 0.8343521100000000, 0.0519144300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8210418500000000, 0.3200230700000000, 0.2185811000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4989812200000000, 0.1789581500000000, 0.2185811000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6799769300000000, 0.5010187800000000, 0.2185811000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5010187800000000, 0.6799769300000000, 0.2814189000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1789581500000000, 0.4989812200000000, 0.2814189000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3200230700000000, 0.8210418500000000, 0.2814189000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8343521100000000, 0.4877085100000000, 0.4480855700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5122914900000000, 0.3466436000000000, 0.4480855700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6533563999999999, 0.1656478900000000, 0.4480855700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0133102700000000, 0.8456248200000001, 0.3852477600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8323145500000000, 0.9866897300000000, 0.3852477600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1543751800000000, 0.1676854500000000, 0.3852477600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4877085100000000, 0.6533563999999999, 0.5519144300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1656478900000000, 0.5122914900000000, 0.5519144300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3466436000000000, 0.8343521100000000, 0.5519144300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1676854500000000, 0.0133102700000000, 0.6147522399999999 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8456248200000001, 0.8323145500000000, 0.6147522399999999 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9866897300000000, 0.1543751800000000, 0.6147522399999999 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.5010187800000000, 0.8210418500000000, 0.7814189000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1789581500000000, 0.6799769300000000, 0.7814189000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3200230700000000, 0.4989812200000000, 0.7814189000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6799769300000000, 0.1789581500000000, 0.7185811000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.4989812200000000, 0.3200230700000000, 0.7185811000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8210418500000000, 0.5010187800000000, 0.7185811000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.1543751800000000, 0.9866897300000000, 0.8852477600000001 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8323145500000000, 0.8456248200000001, 0.8852477600000001 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0133102700000000, 0.1676854500000000, 0.8852477600000001 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8343521100000000, 0.3466436000000000, 0.9480855700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.5122914900000000, 0.1656478900000000, 0.9480855700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6533563999999999, 0.4877085100000000, 0.9480855700000000 ]
mass: 15.999400
- symbol: Ca # 49
coordinates: [ 0.0000000000000000, 0.6410888400000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.3589111600000000, 0.3589111600000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.6410888400000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.6666666700000000, 0.6922445000000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.3077555000000000, 0.9744221700000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.0255778300000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.6666666700000000, 0.9744221700000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.0255778300000000, 0.6922445000000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 57
coordinates: [ 0.3077555000000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 40.078000
- symbol: Ca # 58
coordinates: [ 0.3333333300000000, 0.0255778300000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 59
coordinates: [ 0.9744221700000000, 0.3077555000000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 60
coordinates: [ 0.6922445000000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 40.078000
- symbol: Ca # 61
coordinates: [ 0.3333333300000000, 0.3077555000000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 62
coordinates: [ 0.6922445000000000, 0.0255778300000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 63
coordinates: [ 0.9744221700000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 40.078000
- symbol: Ca # 64
coordinates: [ 0.0000000000000000, 0.3589111600000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 65
coordinates: [ 0.6410888400000000, 0.6410888400000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 66
coordinates: [ 0.3589111600000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 40.078000
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
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.