mp-17473-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.0509260099999995, 0.0000000000000000, 0.0243760300000000 ] # a
- [ 0.0000000000000000, 6.6561381700000002, 0.0000000000000000 ] # b
- [ -0.0562544100000000, 0.0000000000000000, 14.3760421899999997 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.1376065000000000, 0.9483785500000000, 0.0106372700000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.8623935000000000, 0.4483785500000000, 0.4893627300000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.8623935000000000, 0.0516214500000000, 0.9893627300000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.1376065000000000, 0.5516214500000000, 0.5106372700000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.6512457900000000, 0.5832494800000000, 0.9791035700000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.3487542100000000, 0.0832494800000000, 0.5208964300000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.3487542100000000, 0.4167505200000000, 0.0208964300000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.6512457900000000, 0.9167505200000000, 0.4791035700000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.9158597700000000, 0.5499674700000000, 0.8931399700000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.0841402300000000, 0.0499674700000000, 0.6068600300000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.0841402300000000, 0.4500325300000000, 0.1068600300000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.9158597700000000, 0.9500325300000000, 0.3931399700000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.4346201600000000, 0.9035335400000000, 0.0854555400000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.5653798400000000, 0.4035335400000000, 0.4145444600000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.5653798400000000, 0.0964664600000000, 0.9145444600000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.4346201600000000, 0.5964664600000000, 0.5854555400000000 ]
mass: 22.989769
- symbol: Al # 17
coordinates: [ 0.6840713400000000, 0.2833764700000000, 0.1645193000000000 ]
mass: 26.981539
- symbol: Al # 18
coordinates: [ 0.3159286600000000, 0.7833764700000000, 0.3354807000000000 ]
mass: 26.981539
- symbol: Al # 19
coordinates: [ 0.3159286600000000, 0.7166235300000000, 0.8354807000000000 ]
mass: 26.981539
- symbol: Al # 20
coordinates: [ 0.6840713400000000, 0.2166235300000000, 0.6645193000000000 ]
mass: 26.981539
- symbol: Al # 21
coordinates: [ 0.0945618900000000, 0.7906988900000000, 0.2703712400000000 ]
mass: 26.981539
- symbol: Al # 22
coordinates: [ 0.9054381100000000, 0.2906988900000000, 0.2296287600000000 ]
mass: 26.981539
- symbol: Al # 23
coordinates: [ 0.9054381100000000, 0.2093011100000000, 0.7296287600000000 ]
mass: 26.981539
- symbol: Al # 24
coordinates: [ 0.0945618900000000, 0.7093011100000000, 0.7703712400000000 ]
mass: 26.981539
- symbol: Al # 25
coordinates: [ 0.8122814000000000, 0.7584486100000000, 0.1717626800000000 ]
mass: 26.981539
- symbol: Al # 26
coordinates: [ 0.1877186000000000, 0.2584486100000000, 0.3282373200000000 ]
mass: 26.981539
- symbol: Al # 27
coordinates: [ 0.1877186000000000, 0.2415513900000000, 0.8282373200000001 ]
mass: 26.981539
- symbol: Al # 28
coordinates: [ 0.8122814000000000, 0.7415513900000000, 0.6717626799999999 ]
mass: 26.981539
- symbol: Al # 29
coordinates: [ 0.5897890700000000, 0.7601238900000000, 0.2405733200000000 ]
mass: 26.981539
- symbol: Al # 30
coordinates: [ 0.4102109300000000, 0.2601238900000000, 0.2594266800000000 ]
mass: 26.981539
- symbol: Al # 31
coordinates: [ 0.4102109300000000, 0.2398761100000000, 0.7594266800000000 ]
mass: 26.981539
- symbol: Al # 32
coordinates: [ 0.5897890700000000, 0.7398761100000000, 0.7405733200000000 ]
mass: 26.981539
- symbol: As # 33
coordinates: [ 0.9689290800000000, 0.9656808400000000, 0.1716818300000000 ]
mass: 74.921600
- symbol: As # 34
coordinates: [ 0.0310709200000000, 0.4656808400000000, 0.3283181700000000 ]
mass: 74.921600
- symbol: As # 35
coordinates: [ 0.0310709200000000, 0.0343191600000000, 0.8283181700000000 ]
mass: 74.921600
- symbol: As # 36
coordinates: [ 0.9689290800000000, 0.5343191600000000, 0.6716818300000000 ]
mass: 74.921600
- symbol: As # 37
coordinates: [ 0.8390379400000000, 0.4473652000000000, 0.0846553200000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.1609620600000000, 0.9473652000000000, 0.4153446800000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.1609620600000000, 0.5526348000000000, 0.9153446800000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.8390379400000000, 0.0526348000000000, 0.5846553200000000 ]
mass: 74.921600
- symbol: As # 41
coordinates: [ 0.6613191400000000, 0.9442292500000000, 0.1029603700000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.3386808600000000, 0.4442292500000000, 0.3970396300000000 ]
mass: 74.921600
- symbol: As # 43
coordinates: [ 0.3386808600000000, 0.0557707500000000, 0.8970396300000000 ]
mass: 74.921600
- symbol: As # 44
coordinates: [ 0.6613191400000000, 0.5557707500000000, 0.6029603700000000 ]
mass: 74.921600
- symbol: As # 45
coordinates: [ 0.7480308900000000, 0.8437357000000000, 0.8297357900000000 ]
mass: 74.921600
- symbol: As # 46
coordinates: [ 0.2519691100000000, 0.3437357000000000, 0.6702642100000000 ]
mass: 74.921600
- symbol: As # 47
coordinates: [ 0.2519691100000000, 0.1562643000000000, 0.1702642100000000 ]
mass: 74.921600
- symbol: As # 48
coordinates: [ 0.7480308900000000, 0.6562643000000000, 0.3297357900000000 ]
mass: 74.921600
- symbol: As # 49
coordinates: [ 0.5197897600000000, 0.4666688100000000, 0.1563378100000000 ]
mass: 74.921600
- symbol: As # 50
coordinates: [ 0.4802102400000000, 0.9666688100000000, 0.3436621900000000 ]
mass: 74.921600
- symbol: As # 51
coordinates: [ 0.4802102400000000, 0.5333311900000000, 0.8436621900000000 ]
mass: 74.921600
- symbol: As # 52
coordinates: [ 0.5197897600000000, 0.0333311900000000, 0.6563378100000000 ]
mass: 74.921600
- symbol: As # 53
coordinates: [ 0.7484172200000000, 0.2209937000000000, 0.8255779700000000 ]
mass: 74.921600
- symbol: As # 54
coordinates: [ 0.2515827800000000, 0.7209937000000000, 0.6744220300000000 ]
mass: 74.921600
- symbol: As # 55
coordinates: [ 0.2515827800000000, 0.7790063000000000, 0.1744220300000000 ]
mass: 74.921600
- symbol: As # 56
coordinates: [ 0.7484172200000000, 0.2790063000000000, 0.3255779700000000 ]
mass: 74.921600
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
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.