mp-6678-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9174926899999996, 0.0000000000000000, 0.0260282000000000 ] # a
- [ 0.0000000000000000, 8.6805022100000002, 0.0000000000000000 ] # b
- [ -4.3870344599999997, 0.0000000000000000, 16.3694451600000015 ] # c
points:
- symbol: S # 1
coordinates: [ 0.3916355000000000, 0.7327943300000000, 0.1030113200000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.4689098700000000, 0.7831217600000000, 0.6031778200000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.9689098700000000, 0.7168782400000000, 0.1031778200000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.0310901300000000, 0.7168782400000000, 0.3968221800000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.8916355000000000, 0.7672056700000000, 0.6030113200000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.1083645000000000, 0.7672056700000000, 0.8969886800000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.6083645000000000, 0.7327943300000000, 0.3969886800000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.7631473600000001, 0.9884054500000000, 0.2672505600000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7368526399999999, 0.4884054500000000, 0.2327494400000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.7368526399999999, 0.5115945500000000, 0.7327494400000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.7631473600000001, 0.0115945500000000, 0.7672505600000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.5310901300000000, 0.7831217600000000, 0.8968221800000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.8916355000000000, 0.2327943300000000, 0.1030113200000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.9689098700000000, 0.2831217600000000, 0.6031778200000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.4689098700000000, 0.2168782400000000, 0.1031778200000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.5310901300000000, 0.2168782400000000, 0.3968221800000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.3916355000000000, 0.2672056700000000, 0.6030113200000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.6083645000000000, 0.2672056700000000, 0.8969886800000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.1083645000000000, 0.2327943300000000, 0.3969886800000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.2631473600000000, 0.4884054500000000, 0.2672505600000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.2368526400000000, 0.9884054500000000, 0.2327494400000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.2368526400000000, 0.0115945500000000, 0.7327494400000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.2631473600000000, 0.5115945500000000, 0.7672505600000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.0310901300000000, 0.2831217600000000, 0.8968221800000000 ]
mass: 32.065000
- symbol: K # 25
coordinates: [ 0.8215457400000000, 0.4255131400000000, 0.4185967400000000 ]
mass: 39.098300
- symbol: K # 26
coordinates: [ 0.6784542600000000, 0.0744868600000000, 0.5814032600000000 ]
mass: 39.098300
- symbol: K # 27
coordinates: [ 0.6784542600000000, 0.9255131400000000, 0.0814032600000000 ]
mass: 39.098300
- symbol: K # 28
coordinates: [ 0.8215457400000000, 0.5744868600000000, 0.9185967400000000 ]
mass: 39.098300
- symbol: K # 29
coordinates: [ 0.3215457400000000, 0.9255131400000000, 0.4185967400000000 ]
mass: 39.098300
- symbol: K # 30
coordinates: [ 0.1784542600000000, 0.5744868600000000, 0.5814032600000000 ]
mass: 39.098300
- symbol: K # 31
coordinates: [ 0.1784542600000000, 0.4255131400000000, 0.0814032600000000 ]
mass: 39.098300
- symbol: K # 32
coordinates: [ 0.3215457400000000, 0.0744868600000000, 0.9185967400000000 ]
mass: 39.098300
- symbol: Sb # 33
coordinates: [ 0.6682531300000000, 0.4062156600000000, 0.0920723900000000 ]
mass: 121.760000
- symbol: Sb # 34
coordinates: [ 0.8317468700000000, 0.9062156600000000, 0.4079276100000000 ]
mass: 121.760000
- symbol: Sb # 35
coordinates: [ 0.8317468700000000, 0.0937843400000000, 0.9079276100000000 ]
mass: 121.760000
- symbol: Sb # 36
coordinates: [ 0.6682531300000000, 0.5937843400000000, 0.5920723900000000 ]
mass: 121.760000
- symbol: Sb # 37
coordinates: [ 0.1682531300000000, 0.9062156600000000, 0.0920723900000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.3317468700000000, 0.4062156600000000, 0.4079276100000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.3317468700000000, 0.5937843400000000, 0.9079276100000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.1682531300000000, 0.0937843400000000, 0.5920723900000000 ]
mass: 121.760000
- symbol: Hg # 41
coordinates: [ 0.5000000000000000, 0.8398124700000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 42
coordinates: [ 0.0000000000000000, 0.6601875300000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 43
coordinates: [ 0.0000000000000000, 0.8246177099999999, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 44
coordinates: [ 0.5000000000000000, 0.6753822900000001, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 45
coordinates: [ 0.0000000000000000, 0.3398124700000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 46
coordinates: [ 0.5000000000000000, 0.1601875300000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 47
coordinates: [ 0.5000000000000000, 0.3246177100000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 48
coordinates: [ 0.0000000000000000, 0.1753822900000000, 0.2500000000000000 ]
mass: 200.590000
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
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.