mp-6331-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.5533370200000007, 0.0000000000000000, 0.0193281700000000 ] # a
- [ 0.0000000000000000, 6.2023917300000004, 0.0000000000000000 ] # b
- [ -4.7475892300000000, 0.0000000000000000, 9.0074969300000003 ] # c
points:
- symbol: B # 1
coordinates: [ 0.2063910300000000, 0.8460072000000000, 0.6466939000000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.7936089700000000, 0.3460072000000000, 0.8533061000000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.7936089700000000, 0.1539928000000000, 0.3533061000000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.2063910300000000, 0.6539928000000000, 0.1466939000000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.3149845000000000, 0.2476920100000000, 0.4183138100000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.6850155000000000, 0.7476920100000000, 0.0816861900000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.6850155000000000, 0.7523079900000000, 0.5816861900000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.3149845000000000, 0.2523079900000000, 0.9183138100000000 ]
mass: 10.811000
- symbol: O # 9
coordinates: [ 0.3679573400000000, 0.3542209400000000, 0.8345078700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6320426600000000, 0.8542209400000000, 0.6654921300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6320426600000000, 0.6457790600000000, 0.1654921300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3679573400000000, 0.1457790600000000, 0.3345078700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8519719100000001, 0.2401675300000000, 0.7723674000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1480280900000000, 0.7401675300000000, 0.7276326000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1480280900000000, 0.7598324700000000, 0.2276326000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8519719100000001, 0.2598324700000000, 0.2723674000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9730814900000000, 0.1259172700000000, 0.0961305700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.0269185100000000, 0.6259172700000000, 0.4038694300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0269185100000000, 0.8740827300000000, 0.9038694300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9730814900000000, 0.3740827300000000, 0.5961305700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3161838800000000, 0.7475890100000000, 0.1332015100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6838161200000000, 0.2475890100000000, 0.3667984900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6838161200000000, 0.2524109900000000, 0.8667984900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3161838800000000, 0.7524109900000000, 0.6332015100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1656476700000000, 0.2643343300000000, 0.3654071000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8343523300000000, 0.7643343300000000, 0.1345929000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8343523300000000, 0.7356656700000000, 0.6345929000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1656476700000000, 0.2356656700000000, 0.8654071000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1478410200000000, 0.4560433300000000, 0.0850826300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8521589800000000, 0.9560433300000000, 0.4149173700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8521589800000000, 0.5439566700000000, 0.9149173700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.1478410200000000, 0.0439566700000000, 0.5850826300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3975408700000000, 0.1651108100000000, 0.0561281300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6024591300000000, 0.6651108100000001, 0.4438718700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6024591300000000, 0.8348891899999999, 0.9438718699999999 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3975408700000000, 0.3348891900000000, 0.5561281300000001 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.6117722799999999, 0.2316368600000000, 0.5502187300000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.3882277200000000, 0.7316368600000001, 0.9497812700000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.3882277200000000, 0.7683631399999999, 0.4497812700000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.6117722799999999, 0.2683631400000000, 0.0502187300000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.5243647800000000, 0.5576769200000000, 0.7608102400000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.4756352200000000, 0.0576769200000000, 0.7391897600000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.4756352200000000, 0.4423230800000000, 0.2391897600000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.5243647800000000, 0.9423230800000000, 0.2608102400000000 ]
mass: 22.989769
- symbol: Y # 45
coordinates: [ 0.9842667899999999, 0.0389999500000000, 0.6827299900000000 ]
mass: 88.905850
- symbol: Y # 46
coordinates: [ 0.0157332100000000, 0.5389999500000000, 0.8172700100000000 ]
mass: 88.905850
- symbol: Y # 47
coordinates: [ 0.0157332100000000, 0.9610000500000000, 0.3172700100000000 ]
mass: 88.905850
- symbol: Y # 48
coordinates: [ 0.9842667899999999, 0.4610000500000000, 0.1827299900000000 ]
mass: 88.905850
- symbol: Y # 49
coordinates: [ 0.1824949000000000, 0.4180275600000000, 0.5861207200000000 ]
mass: 88.905850
- symbol: Y # 50
coordinates: [ 0.8175051000000000, 0.9180275600000000, 0.9138792800000000 ]
mass: 88.905850
- symbol: Y # 51
coordinates: [ 0.8175051000000000, 0.5819724400000000, 0.4138792800000000 ]
mass: 88.905850
- symbol: Y # 52
coordinates: [ 0.1824949000000000, 0.0819724400000000, 0.0861207200000000 ]
mass: 88.905850
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
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.