Materials id 14972 / Ba3Sc(BO3)3 / P6_3cm (185)¶
- Date page updated: 2018-4-17
- Space group type: P6_3cm (185) / P 6c -2
- Number of formula units (Z): 6
- Phonon raw data:
mp-14972-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-14972/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.2825779599999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.6412889799999997, 8.0389483300000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.1012698299999997 ] # c
points:
- symbol: B # 1
coordinates: [ 0.6608017000000000, 0.6608017000000000, 0.2938260300000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.6608017000000000, 0.0000000000000000, 0.7938260300000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.0000000000000000, 0.6608017000000000, 0.7938260300000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.0000000000000000, 0.3391983000000000, 0.2938260300000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.3391983000000000, 0.0000000000000000, 0.2938260300000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.3391983000000000, 0.3391983000000000, 0.7938260300000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.6725731500000000, 0.6725731500000000, 0.6501337500000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.6725731500000000, 0.0000000000000000, 0.1501337500000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.0000000000000000, 0.6725731500000000, 0.1501337500000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.0000000000000000, 0.3274268500000000, 0.6501337500000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.3274268500000000, 0.0000000000000000, 0.6501337500000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.3274268500000000, 0.3274268500000000, 0.1501337500000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.6671748800000000, 0.6671748800000000, 0.4706258600000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.6671748800000000, 0.0000000000000000, 0.9706258600000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.0000000000000000, 0.6671748800000000, 0.9706258600000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.0000000000000000, 0.3328251200000000, 0.4706258600000000 ]
mass: 10.811000
- symbol: B # 17
coordinates: [ 0.3328251200000000, 0.0000000000000000, 0.4706258600000000 ]
mass: 10.811000
- symbol: B # 18
coordinates: [ 0.3328251200000000, 0.3328251200000000, 0.9706258600000000 ]
mass: 10.811000
- symbol: O # 19
coordinates: [ 0.6728107100000000, 0.1494137300000000, 0.1548699700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4766030100000000, 0.3271892900000000, 0.1548699700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8505862700000000, 0.5233969900000000, 0.1548699700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1494137300000000, 0.4766030100000000, 0.6548699700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3271892900000000, 0.8505862700000000, 0.6548699700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5233969900000000, 0.6728107100000000, 0.6548699700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6728107100000000, 0.5233969900000000, 0.6548699700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5233969900000000, 0.8505862700000000, 0.1548699700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1494137300000000, 0.6728107100000000, 0.1548699700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8505862700000000, 0.3271892900000000, 0.6548699700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4766030100000000, 0.1494137300000000, 0.6548699700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3271892900000000, 0.4766030100000000, 0.1548699700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6671097400000000, 0.8505276700000000, 0.9701787800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1834179400000000, 0.3328902600000000, 0.9701787800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1494723300000000, 0.8165820600000000, 0.9701787800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8505276700000000, 0.1834179400000000, 0.4701787800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3328902600000000, 0.1494723300000000, 0.4701787800000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8165820600000000, 0.6671097400000000, 0.4701787800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6671097400000000, 0.8165820600000000, 0.4701787800000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.8165820600000000, 0.1494723300000000, 0.9701787800000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.8505276700000000, 0.6671097400000000, 0.9701787800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.1494723300000000, 0.3328902600000000, 0.4701787800000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1834179400000000, 0.8505276700000000, 0.4701787800000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3328902600000000, 0.1834179400000000, 0.9701787800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8211301400000000, 0.8211301400000000, 0.6405369200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.8211301400000000, 0.0000000000000000, 0.1405369200000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0000000000000000, 0.8211301400000000, 0.1405369200000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.0000000000000000, 0.1788698600000000, 0.6405369200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1788698600000000, 0.0000000000000000, 0.6405369200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.1788698600000000, 0.1788698600000000, 0.1405369200000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8098493000000000, 0.8098493000000000, 0.2841117100000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.8098493000000000, 0.0000000000000000, 0.7841117100000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0000000000000000, 0.8098493000000000, 0.7841117100000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.0000000000000000, 0.1901507000000000, 0.2841117100000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.1901507000000000, 0.0000000000000000, 0.2841117100000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.1901507000000000, 0.1901507000000000, 0.7841117100000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.5177105000000000, 0.5177105000000000, 0.4707328000000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.5177105000000000, 0.0000000000000000, 0.9707328000000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.0000000000000000, 0.5177105000000000, 0.9707328000000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.0000000000000000, 0.4822895000000000, 0.4707328000000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.4822895000000000, 0.0000000000000000, 0.4707328000000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.4822895000000000, 0.4822895000000000, 0.9707328000000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.4882849500000000, 0.3384115500000000, 0.7991152300000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.8501265900000000, 0.5117150499999999, 0.7991152300000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.6615884500000000, 0.1498734100000000, 0.7991152300000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.3384115500000000, 0.8501265900000000, 0.2991152300000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.5117150499999999, 0.6615884500000000, 0.2991152300000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.1498734100000000, 0.4882849500000000, 0.2991152300000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.4882849500000000, 0.1498734100000000, 0.2991152300000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.1498734100000000, 0.6615884500000000, 0.7991152300000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.3384115500000000, 0.4882849500000000, 0.7991152300000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.6615884500000000, 0.5117150499999999, 0.2991152300000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.8501265900000000, 0.3384115500000000, 0.2991152300000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.5117150499999999, 0.8501265900000000, 0.7991152300000000 ]
mass: 15.999400
- symbol: Sc # 73
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2164270500000000 ]
mass: 44.955912
- symbol: Sc # 74
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7164270500000000 ]
mass: 44.955912
- symbol: Sc # 75
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7224254200000000 ]
mass: 44.955912
- symbol: Sc # 76
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2224254200000000 ]
mass: 44.955912
- symbol: Sc # 77
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2224254200000000 ]
mass: 44.955912
- symbol: Sc # 78
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7224254200000000 ]
mass: 44.955912
- symbol: Ba # 79
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9424926700000000 ]
mass: 137.327000
- symbol: Ba # 80
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4424926700000000 ]
mass: 137.327000
- symbol: Ba # 81
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4424926700000000 ]
mass: 137.327000
- symbol: Ba # 82
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9424926700000000 ]
mass: 137.327000
- symbol: Ba # 83
coordinates: [ 0.3454209300000000, 0.3454209300000000, 0.5941360700000000 ]
mass: 137.327000
- symbol: Ba # 84
coordinates: [ 0.3454209300000000, 0.0000000000000000, 0.0941360700000000 ]
mass: 137.327000
- symbol: Ba # 85
coordinates: [ 0.0000000000000000, 0.3454209300000000, 0.0941360700000000 ]
mass: 137.327000
- symbol: Ba # 86
coordinates: [ 0.0000000000000000, 0.6545790700000000, 0.5941360700000000 ]
mass: 137.327000
- symbol: Ba # 87
coordinates: [ 0.6545790700000000, 0.0000000000000000, 0.5941360700000000 ]
mass: 137.327000
- symbol: Ba # 88
coordinates: [ 0.6545790700000000, 0.6545790700000000, 0.0941360700000000 ]
mass: 137.327000
- symbol: Ba # 89
coordinates: [ 0.3205647800000000, 0.3205647800000000, 0.3450012100000000 ]
mass: 137.327000
- symbol: Ba # 90
coordinates: [ 0.3205647800000000, 0.0000000000000000, 0.8450012099999999 ]
mass: 137.327000
- symbol: Ba # 91
coordinates: [ 0.0000000000000000, 0.3205647800000000, 0.8450012099999999 ]
mass: 137.327000
- symbol: Ba # 92
coordinates: [ 0.0000000000000000, 0.6794352200000000, 0.3450012100000000 ]
mass: 137.327000
- symbol: Ba # 93
coordinates: [ 0.6794352200000000, 0.0000000000000000, 0.3450012100000000 ]
mass: 137.327000
- symbol: Ba # 94
coordinates: [ 0.6794352200000000, 0.6794352200000000, 0.8450012099999999 ]
mass: 137.327000
- symbol: Ba # 95
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5013397900000000 ]
mass: 137.327000
- symbol: Ba # 96
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0013397900000000 ]
mass: 137.327000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
Citation¶
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.
License¶
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.
