mp-24802-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 16.4479518200000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.5936063300000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.2087142600000007 ] # c
points:
- symbol: H # 1
coordinates: [ 0.7699119500000000, 0.2500000000000000, 0.5230888700000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.2300880500000000, 0.7500000000000000, 0.4769111300000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.7300880500000000, 0.7500000000000000, 0.0230888700000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.2699119500000000, 0.2500000000000000, 0.9769111300000000 ]
mass: 1.007940
- symbol: O # 5
coordinates: [ 0.2322331000000000, 0.2500000000000000, 0.3111060000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2313955200000000, 0.7500000000000000, 0.5748838900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7313955200000000, 0.7500000000000000, 0.9251161100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2686044800000000, 0.2500000000000000, 0.0748838900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9131838100000000, 0.7500000000000000, 0.0547667400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0868161900000000, 0.2500000000000000, 0.9452332600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5868161900000000, 0.2500000000000000, 0.5547667400000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4131838100000000, 0.7500000000000000, 0.4452332600000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5005594100000000, 0.7500000000000000, 0.2142965000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4994405900000000, 0.2500000000000000, 0.7857035000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9994405900000000, 0.2500000000000000, 0.7142965000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0005594100000000, 0.7500000000000000, 0.2857035000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4964890400000000, 0.2500000000000000, 0.3389408700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5035109600000000, 0.7500000000000000, 0.6610591300000001 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0035109600000000, 0.7500000000000000, 0.8389408699999999 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9964890400000000, 0.2500000000000000, 0.1610591300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7737410600000000, 0.7500000000000000, 0.4402073800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1382325900000000, 0.4883209700000000, 0.7394642600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.7262589400000000, 0.2500000000000000, 0.9402073800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2737410600000000, 0.7500000000000000, 0.0597926200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7322331000000000, 0.2500000000000000, 0.1888940000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2677669000000000, 0.7500000000000000, 0.8111060000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7677669000000000, 0.7500000000000000, 0.6888940000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7686044800000000, 0.2500000000000000, 0.4251161100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.7226946400000001, 0.7500000000000000, 0.1996203600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.2773053600000000, 0.2500000000000000, 0.8003796399999999 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7773053599999999, 0.2500000000000000, 0.6996203600000001 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2226946400000000, 0.7500000000000000, 0.3003796400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1347271700000000, 0.9994381600000000, 0.1510248600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8652728300000000, 0.4994381600000000, 0.8489751400000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3652728300000000, 0.0005618400000000, 0.6510248600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6347271700000000, 0.5005618400000000, 0.3489751400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8652728300000000, 0.0005618400000000, 0.8489751400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1347271700000000, 0.5005618400000000, 0.1510248600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6347271700000000, 0.9994381600000000, 0.3489751400000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3652728300000000, 0.4994381600000000, 0.6510248600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1048602400000000, 0.0127371200000000, 0.4230792900000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8951397600000000, 0.5127371200000000, 0.5769207100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3951397600000000, 0.9872628800000000, 0.9230792900000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.6048602400000000, 0.4872628800000000, 0.0769207100000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8951397600000000, 0.9872628800000000, 0.5769207100000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.1048602400000000, 0.4872628800000000, 0.4230792900000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.6048602400000000, 0.0127371200000000, 0.0769207100000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3951397600000000, 0.5127371200000000, 0.9230792900000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.3617674100000000, 0.9883209700000000, 0.2394642600000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6382325900000000, 0.4883209700000000, 0.7605357400000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.1382325900000000, 0.0116790300000000, 0.7394642600000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.8617674100000000, 0.5116790300000000, 0.2605357400000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.6382325900000000, 0.0116790300000000, 0.7605357400000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.3617674100000000, 0.5116790300000000, 0.2394642600000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.8617674100000000, 0.9883209700000000, 0.2605357400000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2262589400000000, 0.2500000000000000, 0.5597926200000000 ]
mass: 15.999400
- symbol: Al # 57
coordinates: [ 0.2469593600000000, 0.4963411400000000, 0.6893002200000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.2530406400000000, 0.9963411400000000, 0.1893002200000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.7469593600000000, 0.4963411400000000, 0.8106997800000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.2469593600000000, 0.0036588600000000, 0.6893002200000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.7530406400000000, 0.5036588600000000, 0.3106997800000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.7469593600000000, 0.0036588600000000, 0.8106997800000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.2530406400000000, 0.5036588600000000, 0.1893002200000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.7530406400000000, 0.9963411400000000, 0.3106997800000000 ]
mass: 26.981539
- symbol: Al # 65
coordinates: [ 0.1102262000000000, 0.7500000000000000, 0.2968037500000000 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.8897737999999999, 0.2500000000000000, 0.7031962500000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.3897738000000000, 0.2500000000000000, 0.7968037500000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.6102262000000001, 0.7500000000000000, 0.2031962500000000 ]
mass: 26.981539
- symbol: Si # 69
coordinates: [ 0.6631963900000000, 0.2500000000000000, 0.0691521100000000 ]
mass: 28.085500
- symbol: Si # 70
coordinates: [ 0.9131981500000000, 0.7500000000000000, 0.8918612299999999 ]
mass: 28.085500
- symbol: Si # 71
coordinates: [ 0.4131981500000000, 0.7500000000000000, 0.6081387700000001 ]
mass: 28.085500
- symbol: Si # 72
coordinates: [ 0.5868018500000000, 0.2500000000000000, 0.3918612300000000 ]
mass: 28.085500
- symbol: Si # 73
coordinates: [ 0.0868018500000000, 0.2500000000000000, 0.1081387700000000 ]
mass: 28.085500
- symbol: Si # 74
coordinates: [ 0.4123024900000000, 0.7500000000000000, 0.2828537600000000 ]
mass: 28.085500
- symbol: Si # 75
coordinates: [ 0.5876975100000000, 0.2500000000000000, 0.7171462400000000 ]
mass: 28.085500
- symbol: Si # 76
coordinates: [ 0.0876975100000000, 0.2500000000000000, 0.7828537600000000 ]
mass: 28.085500
- symbol: Si # 77
coordinates: [ 0.9123024900000000, 0.7500000000000000, 0.2171462400000000 ]
mass: 28.085500
- symbol: Si # 78
coordinates: [ 0.1631963900000000, 0.2500000000000000, 0.4308478900000000 ]
mass: 28.085500
- symbol: Si # 79
coordinates: [ 0.3368036100000000, 0.7500000000000000, 0.9308478900000000 ]
mass: 28.085500
- symbol: Si # 80
coordinates: [ 0.8368036100000000, 0.7500000000000000, 0.5691521100000000 ]
mass: 28.085500
- symbol: Sr # 81
coordinates: [ 0.9575147500000000, 0.2500000000000000, 0.3897837000000000 ]
mass: 87.620000
- symbol: Sr # 82
coordinates: [ 0.0424852500000000, 0.7500000000000000, 0.6102163000000000 ]
mass: 87.620000
- symbol: Sr # 83
coordinates: [ 0.5424852500000000, 0.7500000000000000, 0.8897837000000000 ]
mass: 87.620000
- symbol: Sr # 84
coordinates: [ 0.4575147500000000, 0.2500000000000000, 0.1102163000000000 ]
mass: 87.620000
- symbol: Sr # 85
coordinates: [ 0.8680982600000000, 0.2500000000000000, 0.0595687300000000 ]
mass: 87.620000
- symbol: Sr # 86
coordinates: [ 0.1319017400000000, 0.7500000000000000, 0.9404312700000000 ]
mass: 87.620000
- symbol: Sr # 87
coordinates: [ 0.6319017400000000, 0.7500000000000000, 0.5595687300000000 ]
mass: 87.620000
- symbol: Sr # 88
coordinates: [ 0.3680982600000000, 0.2500000000000000, 0.4404312700000000 ]
mass: 87.620000
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
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.