mp-23780-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6566099899999998, 0.0000000000000000, 0.0038302700000000 ] # a
- [ 0.0000000000000000, 9.6707647399999992, 0.0000000000000000 ] # b
- [ -2.9019563700000002, 0.0000000000000000, 8.6462879099999999 ] # c
points:
- symbol: H # 1
coordinates: [ 0.3909219100000000, 0.7393222100000000, 0.3856553900000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.6090780900000000, 0.2393222100000000, 0.1143446100000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.6090780900000000, 0.2606777900000000, 0.6143446100000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.3909219100000000, 0.7606777900000000, 0.8856553900000000 ]
mass: 1.007940
- symbol: O # 5
coordinates: [ 0.0364128800000000, 0.9087622500000000, 0.2749856600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9635871200000000, 0.4087622500000000, 0.2250143400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9635871200000000, 0.0912377500000000, 0.7250143400000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0364128800000000, 0.5912377500000000, 0.7749856600000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3114727100000000, 0.8362285100000000, 0.4181099500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6885272900000000, 0.3362285100000000, 0.0818900500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6885272900000000, 0.1637714900000000, 0.5818900500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3114727100000000, 0.6637714900000000, 0.9181099500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1134673800000000, 0.8660956900000000, 0.5507314800000001 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8865326200000000, 0.3660956900000000, 0.9492685199999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8865326200000000, 0.1339043100000000, 0.4492685200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1134673800000000, 0.6339043100000000, 0.0507314800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0884893700000000, 0.6732964000000000, 0.3717737300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9115106300000000, 0.1732964000000000, 0.1282262700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9115106300000000, 0.3267036000000000, 0.6282262700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0884893700000000, 0.8267036000000000, 0.8717737300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.4660204300000000, 0.8493225900000000, 0.8573162400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5339795700000000, 0.3493225900000000, 0.6426837600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5339795700000000, 0.1506774100000000, 0.1426837600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4660204300000000, 0.6506774100000000, 0.3573162400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7562162000000000, 0.8759168500000000, 0.9950971600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2437838000000000, 0.3759168500000000, 0.5049028400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2437838000000000, 0.1240831500000000, 0.0049028400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7562162000000000, 0.6240831500000000, 0.4950971600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6539818500000000, 0.6568915600000000, 0.8753219600000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3460181500000000, 0.1568915600000000, 0.6246780400000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3460181500000000, 0.3431084400000000, 0.1246780400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6539818500000000, 0.8431084400000000, 0.3753219600000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6581643500000000, 0.8586460900000000, 0.7147311700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3418356500000000, 0.3586460900000000, 0.7852688300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3418356500000000, 0.1413539100000000, 0.2852688300000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6581643500000000, 0.6413539100000000, 0.2147311700000000 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.8841742299999999, 0.8433309700000000, 0.6276572400000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.1158257700000000, 0.3433309700000000, 0.8723427600000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.1158257700000000, 0.1566690300000000, 0.3723427600000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.8841742299999999, 0.6566690300000000, 0.1276572400000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.7590365800000000, 0.5045518300000000, 0.7255420100000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.2409634200000000, 0.0045518300000000, 0.7744579900000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2409634200000000, 0.4954481700000000, 0.2744579900000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.7590365800000000, 0.9954481700000000, 0.2255420100000000 ]
mass: 22.989769
- symbol: S # 49
coordinates: [ 0.1332756400000000, 0.8204607600000000, 0.4041518900000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.8667243600000000, 0.3204607600000000, 0.0958481100000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.8667243600000000, 0.1795392400000000, 0.5958481100000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.1332756400000000, 0.6795392400000000, 0.9041518900000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.6386722200000000, 0.6907043400000000, 0.3594358000000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.3613277800000000, 0.1907043400000000, 0.1405642000000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.3613277800000000, 0.3092956600000000, 0.6405642000000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.6386722200000000, 0.8092956600000000, 0.8594358000000000 ]
mass: 32.065000
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.