mp-6236-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.8787471700000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 4.9180922499999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.8762701400000008 ] # c
points:
- symbol: Be # 1
coordinates: [ 0.7685256000000000, 0.4903097900000000, 0.4496076400000000 ]
mass: 9.012182
- symbol: Be # 2
coordinates: [ 0.2314744000000000, 0.5096902100000000, 0.9496076400000000 ]
mass: 9.012182
- symbol: Be # 3
coordinates: [ 0.2685256000000000, 0.5096902100000000, 0.4496076400000000 ]
mass: 9.012182
- symbol: Be # 4
coordinates: [ 0.7314744000000000, 0.4903097900000000, 0.9496076400000000 ]
mass: 9.012182
- symbol: Be # 5
coordinates: [ 0.9863262699999999, 0.9738157000000000, 0.7055039700000000 ]
mass: 9.012182
- symbol: Be # 6
coordinates: [ 0.0136737300000000, 0.0261843000000000, 0.2055039700000000 ]
mass: 9.012182
- symbol: Be # 7
coordinates: [ 0.4863262700000000, 0.0261843000000000, 0.7055039700000000 ]
mass: 9.012182
- symbol: Be # 8
coordinates: [ 0.5136737300000001, 0.9738157000000000, 0.2055039700000000 ]
mass: 9.012182
- symbol: O # 9
coordinates: [ 0.9140499000000000, 0.6211000700000000, 0.4128198800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5118949500000000, 0.2012074300000000, 0.8048818200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4881050500000000, 0.7987925700000000, 0.3048818200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0118949500000000, 0.7987925700000000, 0.8048818200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9881050500000000, 0.2012074300000000, 0.3048818200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5140362200000000, 0.7006263200000000, 0.7270489300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4859637800000000, 0.2993736800000000, 0.2270489300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0140362200000000, 0.2993736800000000, 0.7270489300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.9859637800000000, 0.7006263200000000, 0.2270489300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5923809700000000, 0.1214376600000000, 0.6204205400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4076190300000000, 0.8785623400000000, 0.1204205400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0923809700000000, 0.8785623400000000, 0.6204205400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9076190300000000, 0.1214376600000000, 0.1204205400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5859501000000000, 0.6211000700000000, 0.9128198800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4140499000000000, 0.3788999300000000, 0.4128198800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0859501000000000, 0.3788999300000000, 0.9128198800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6915515800000001, 0.7222443800000000, 0.5149718900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3084484200000000, 0.2777556200000000, 0.0149718900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1915515800000000, 0.2777556200000000, 0.5149718900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8084484199999999, 0.7222443800000000, 0.0149718900000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6906775300000000, 0.2208233400000000, 0.0145527900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3093224700000000, 0.7791766600000000, 0.5145527900000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1906775300000000, 0.7791766600000000, 0.0145527900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8093224700000000, 0.2208233400000000, 0.5145527900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8251663700000000, 0.4125991300000000, 0.8562273300000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1748336300000000, 0.5874008700000000, 0.3562273300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3251663700000000, 0.5874008700000000, 0.8562273300000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6748336300000000, 0.4125991300000000, 0.3562273300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6695295600000000, 0.9000678300000000, 0.1708801200000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.1695295600000000, 0.0999321700000000, 0.1708801200000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3304704400000000, 0.0999321700000000, 0.6708801200000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8304704400000000, 0.9000678300000000, 0.6708801200000000 ]
mass: 15.999400
- symbol: Na # 41
coordinates: [ 0.7274376900000000, 0.4685903800000000, 0.6995654200000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.2725623100000000, 0.5314096200000000, 0.1995654200000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.2274376900000000, 0.5314096200000000, 0.6995654200000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.7725623100000000, 0.4685903800000000, 0.1995654200000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.7317548500000000, 0.9656103300000000, 0.8313957800000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.2682451500000000, 0.0343896700000000, 0.3313957800000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2317548500000000, 0.0343896700000000, 0.8313957800000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.7682451500000000, 0.9656103300000000, 0.3313957800000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.9957562400000000, 0.9784408300000000, 0.9580520800000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.0118022600000000, 0.5074315600000000, 0.0742900700000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.9881977400000000, 0.4925684400000000, 0.5742900700000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.5118022600000000, 0.4925684400000000, 0.0742900700000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.0042437600000000, 0.0215591700000000, 0.4580520800000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.5042437600000000, 0.9784408300000000, 0.4580520800000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.4957562400000000, 0.0215591700000000, 0.9580520800000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.4881977400000000, 0.5074315600000000, 0.5742900700000000 ]
mass: 22.989769
- symbol: Si # 57
coordinates: [ 0.9831943100000000, 0.4745615000000000, 0.8256624700000000 ]
mass: 28.085500
- symbol: Si # 58
coordinates: [ 0.7662354500000000, 0.9881419000000000, 0.0801192700000000 ]
mass: 28.085500
- symbol: Si # 59
coordinates: [ 0.2337645500000000, 0.0118581000000000, 0.5801192700000000 ]
mass: 28.085500
- symbol: Si # 60
coordinates: [ 0.2662354500000000, 0.0118581000000000, 0.0801192700000000 ]
mass: 28.085500
- symbol: Si # 61
coordinates: [ 0.7337645500000000, 0.9881419000000000, 0.5801192700000000 ]
mass: 28.085500
- symbol: Si # 62
coordinates: [ 0.5168056900000000, 0.4745615000000000, 0.3256624700000000 ]
mass: 28.085500
- symbol: Si # 63
coordinates: [ 0.4831943100000000, 0.5254385000000000, 0.8256624700000000 ]
mass: 28.085500
- symbol: Si # 64
coordinates: [ 0.0168056900000000, 0.5254385000000000, 0.3256624700000000 ]
mass: 28.085500
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
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.