mp-23787-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.4606515900000003, 0.0000000000000000, -0.0097458100000000 ] # a
- [ 0.0000000000000000, 8.2446456700000006, 0.0000000000000000 ] # b
- [ -1.8062353300000000, 0.0000000000000000, 10.8475086600000008 ] # c
points:
- symbol: H # 1
coordinates: [ 0.2405390600000000, 0.7270543300000000, 0.0057791200000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.7594609400000000, 0.2270543300000000, 0.4942208800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.7594609400000000, 0.2729456700000000, 0.9942208800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.2405390600000000, 0.7729456700000000, 0.5057791200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.3314315900000000, 0.8023234100000000, 0.1362653800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.6685684100000000, 0.3023234100000000, 0.3637346200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.6685684100000000, 0.1976765900000000, 0.8637346200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.3314315900000000, 0.6976765900000000, 0.6362653800000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.7780093100000000, 0.1379029300000000, 0.1566674300000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.2219906900000000, 0.6379029300000000, 0.3433325700000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.7627226800000000, 0.9433656600000000, 0.1823004700000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.2372773200000000, 0.4433656600000000, 0.3176995300000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.2372773200000000, 0.0566343400000000, 0.8176995300000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.7627226800000000, 0.5566343400000000, 0.6823004700000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.2219906900000000, 0.8620970700000000, 0.8433325699999999 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.7780093100000000, 0.3620970700000000, 0.6566674300000001 ]
mass: 1.007940
- symbol: O # 17
coordinates: [ 0.2264711400000000, 0.0805163300000000, 0.5793127200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7735288600000000, 0.9194836700000000, 0.4206872800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6763621500000000, 0.8697828800000000, 0.9211425100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2264711400000000, 0.4194836700000000, 0.0793127200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3236378500000000, 0.1302171200000000, 0.0788574900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6763621500000000, 0.6302171200000000, 0.4211425100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3453760400000000, 0.6767337900000000, 0.8696810400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6546239600000000, 0.1767337900000000, 0.6303189600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6546239600000000, 0.3232662100000000, 0.1303189600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3453760400000000, 0.8232662100000000, 0.3696810400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1238718400000000, 0.9657698800000000, 0.8350950600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8761281600000000, 0.4657698800000000, 0.6649049400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8761281600000000, 0.0342301200000000, 0.1649049400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1238718400000000, 0.5342301200000000, 0.3350950600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1775027900000000, 0.7148798100000000, 0.5743312600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8224972100000000, 0.2148798100000000, 0.9256687400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8224972100000000, 0.2851201900000000, 0.4256687400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1775027900000000, 0.7851201900000000, 0.0743312600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6308856000000000, 0.7802724900000000, 0.2266159100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3691144000000000, 0.2802724900000000, 0.2733840900000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3691144000000000, 0.2197275100000000, 0.7733840900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6308856000000000, 0.7197275100000000, 0.7266159100000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3236378500000000, 0.3697828800000000, 0.5788574900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7735288600000000, 0.5805163300000000, 0.9206872800000000 ]
mass: 15.999400
- symbol: Na # 41
coordinates: [ 0.1164049200000000, 0.0762483900000000, 0.3633462600000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.8835950800000000, 0.9237516099999999, 0.6366537400000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.1164049200000000, 0.4237516100000000, 0.8633462600000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.8835950800000000, 0.5762483900000001, 0.1366537400000000 ]
mass: 22.989769
- symbol: S # 45
coordinates: [ 0.6132894400000000, 0.7891240800000000, 0.3617382500000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.3867105600000000, 0.2891240800000000, 0.1382617500000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.3867105600000000, 0.2108759200000000, 0.6382617500000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.6132894400000000, 0.7108759200000000, 0.8617382500000000 ]
mass: 32.065000
- symbol: Zn # 49
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
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
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.