mp-3267-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.0929839099999992, 0.0000000000000000, 0.1281626800000000 ] # a
- [ 0.0000000000000000, 19.1335173699999999, 0.0000000000000000 ] # b
- [ -7.9178043599999999, 0.0000000000000000, 8.7359647599999999 ] # c
points:
- symbol: S # 1
coordinates: [ 0.1745167600000000, 0.7236118700000000, 0.4670571800000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.1745167600000000, 0.2763881300000000, 0.9670571800000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.2091973400000000, 0.7737758300000001, 0.8034603900000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.2091973400000000, 0.2262241700000000, 0.3034603900000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.5500376400000000, 0.8059265300000000, 0.1994434400000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.5500376400000000, 0.1940734700000000, 0.6994434400000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.3942307000000000, 0.6001557000000000, 0.9990817000000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.3942307000000000, 0.3998443000000000, 0.4990817000000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.4810207900000000, 0.5088208300000000, 0.7876427300000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.4810207900000000, 0.4911791700000000, 0.2876427300000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.8029551100000000, 0.9832014100000001, 0.4204712100000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.8029551100000000, 0.0167985900000000, 0.9204712100000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.3556859400000000, 0.9141243700000000, 0.6909975500000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.3556859400000000, 0.0858756300000000, 0.1909975500000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.4373328900000000, 0.9669418000000000, 0.0038669200000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.4373328900000000, 0.0330582000000000, 0.5038669200000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.8209403000000000, 0.7074823000000000, 0.0746211500000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.8209403000000000, 0.2925177000000000, 0.5746211500000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.0001103300000000, 0.8899049999999999, 0.2696193300000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0001103300000000, 0.1100950000000000, 0.7696193300000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5761832700000000, 0.8346310600000000, 0.5287659800000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.5761832700000000, 0.1653689400000000, 0.0287659800000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.4268600900000000, 0.6556180300000000, 0.3268808200000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.4268600900000000, 0.3443819700000000, 0.8268808200000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.0143401000000000, 0.5367397699999999, 0.2842233600000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.0143401000000000, 0.4632602300000000, 0.7842233600000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.7785696500000000, 0.6760283800000000, 0.7360976000000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.7785696500000000, 0.3239716200000000, 0.2360976000000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.9819010800000000, 0.5983212300000000, 0.5803632399999999 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.9819010800000000, 0.4016787700000000, 0.0803632400000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.9595093800000000, 0.8422506600000000, 0.9505231100000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.9595093800000000, 0.1577493400000000, 0.4505231100000000 ]
mass: 32.065000
- symbol: Sb # 33
coordinates: [ 0.7905050000000000, 0.7153072200000000, 0.5380409100000000 ]
mass: 121.760000
- symbol: Sb # 34
coordinates: [ 0.7905050000000000, 0.2846927800000000, 0.0380409100000000 ]
mass: 121.760000
- symbol: Sb # 35
coordinates: [ 0.4269542400000000, 0.5431156499999999, 0.4541910200000000 ]
mass: 121.760000
- symbol: Sb # 36
coordinates: [ 0.4269542400000000, 0.4568843500000000, 0.9541910200000000 ]
mass: 121.760000
- symbol: Sb # 37
coordinates: [ 0.5918381600000000, 0.7894573400000000, 0.7305008800000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.5918381600000000, 0.2105426600000000, 0.2305008800000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.1706033600000000, 0.7333157300000001, 0.9817816300000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.1706033600000000, 0.2666842700000000, 0.4817816300000000 ]
mass: 121.760000
- symbol: Sb # 41
coordinates: [ 0.3708191000000000, 0.6342980700000000, 0.7872208900000000 ]
mass: 121.760000
- symbol: Sb # 42
coordinates: [ 0.3708191000000000, 0.3657019300000000, 0.2872208900000000 ]
mass: 121.760000
- symbol: Sb # 43
coordinates: [ 0.9803211500000000, 0.8653951800000000, 0.4673576500000000 ]
mass: 121.760000
- symbol: Sb # 44
coordinates: [ 0.9803211500000000, 0.1346048200000000, 0.9673576500000000 ]
mass: 121.760000
- symbol: Sb # 45
coordinates: [ 0.4154020700000000, 0.9523664500000000, 0.1996759200000000 ]
mass: 121.760000
- symbol: Sb # 46
coordinates: [ 0.4154020700000000, 0.0476335500000000, 0.6996759200000000 ]
mass: 121.760000
- symbol: Sb # 47
coordinates: [ 0.5952241000000000, 0.8485057000000000, 0.0207392300000000 ]
mass: 121.760000
- symbol: Sb # 48
coordinates: [ 0.5952241000000000, 0.1514943000000000, 0.5207392300000000 ]
mass: 121.760000
- symbol: Sb # 49
coordinates: [ 0.1938254100000000, 0.7732210500000000, 0.2814631000000000 ]
mass: 121.760000
- symbol: Sb # 50
coordinates: [ 0.1938254100000000, 0.2267789500000000, 0.7814631000000000 ]
mass: 121.760000
- symbol: Sb # 51
coordinates: [ 0.8283308900000000, 0.6475674100000000, 0.2660848800000000 ]
mass: 121.760000
- symbol: Sb # 52
coordinates: [ 0.8283308900000000, 0.3524325900000000, 0.7660848800000000 ]
mass: 121.760000
- symbol: Tl # 53
coordinates: [ 0.9998877400000000, 0.5544542900000000, 0.0075914000000000 ]
mass: 204.383300
- symbol: Tl # 54
coordinates: [ 0.9998877400000000, 0.4455457100000000, 0.5075914000000000 ]
mass: 204.383300
- symbol: Tl # 55
coordinates: [ 0.9257974100000000, 0.9479358100000000, 0.7345367600000000 ]
mass: 204.383300
- symbol: Tl # 56
coordinates: [ 0.9257974100000000, 0.0520641900000000, 0.2345367600000000 ]
mass: 204.383300
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.