mp-17518-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.9835494999999996, 0.0000000000000000, -0.0179486100000000 ] # a
- [ 0.0000000000000000, 11.1996784999999992, 0.0000000000000000 ] # b
- [ -0.4960592000000000, 0.0000000000000000, 12.5026179899999992 ] # c
points:
- symbol: N # 1
coordinates: [ 0.5000000000000000, 0.0024509200000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.0000000000000000, 0.4975490800000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.5000000000000000, 0.4126640900000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.0000000000000000, 0.0873359100000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.8348266400000000, 0.1631540800000000, 0.1242536200000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.1651733600000000, 0.1631540800000000, 0.3757463800000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.6651733600000000, 0.3368459200000000, 0.8757463800000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.3348266400000000, 0.3368459200000000, 0.6242536200000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.7918444300000000, 0.4064635500000000, 0.4597236800000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.2918444300000000, 0.0935364500000000, 0.9597236800000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.7081555700000000, 0.0935364500000000, 0.5402763200000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.2081555700000000, 0.4064635500000000, 0.0402763200000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.0000000000000000, 0.5024509200000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.5000000000000000, 0.9975490800000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.0000000000000000, 0.9126640900000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.5000000000000000, 0.5873359100000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.3348266400000000, 0.6631540800000000, 0.1242536200000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.6651733600000000, 0.6631540800000000, 0.3757463800000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.1651733600000000, 0.8368459200000000, 0.8757463800000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.8348266400000000, 0.8368459200000000, 0.6242536200000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.2918444300000000, 0.9064635500000000, 0.4597236800000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.7918444300000000, 0.5935364500000000, 0.9597236800000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.2081555700000000, 0.5935364500000000, 0.5402763200000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.7081555700000000, 0.9064635500000000, 0.0402763200000000 ]
mass: 14.006700
- symbol: Sr # 25
coordinates: [ 0.7575361500000000, 0.2980969100000000, 0.6407784399999999 ]
mass: 87.620000
- symbol: Sr # 26
coordinates: [ 0.7292200700000000, 0.1157020100000000, 0.9232452799999999 ]
mass: 87.620000
- symbol: Sr # 27
coordinates: [ 0.2292200700000000, 0.3842979900000000, 0.4232452800000000 ]
mass: 87.620000
- symbol: Sr # 28
coordinates: [ 0.7707799300000000, 0.3842979900000000, 0.0767547200000000 ]
mass: 87.620000
- symbol: Sr # 29
coordinates: [ 0.7424638500000000, 0.2019030900000000, 0.3592215600000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.2575361500000000, 0.2019030900000000, 0.1407784400000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.2424638500000000, 0.2980969100000000, 0.8592215600000001 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.2707799300000000, 0.1157020100000000, 0.5767547200000001 ]
mass: 87.620000
- symbol: Sr # 33
coordinates: [ 0.2575361500000000, 0.7980969100000000, 0.6407784399999999 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.2292200700000000, 0.6157020100000000, 0.9232452799999999 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.7292200700000000, 0.8842979900000000, 0.4232452800000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.2707799300000000, 0.8842979900000000, 0.0767547200000000 ]
mass: 87.620000
- symbol: Sr # 37
coordinates: [ 0.2424638500000000, 0.7019030900000000, 0.3592215600000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.7575361500000000, 0.7019030900000000, 0.1407784400000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.7424638500000000, 0.7980969100000000, 0.8592215600000001 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.7707799300000000, 0.6157020100000000, 0.5767547200000001 ]
mass: 87.620000
- symbol: Ta # 41
coordinates: [ 0.7327879899999999, 0.4983292700000000, 0.8360891600000000 ]
mass: 180.947880
- symbol: Ta # 42
coordinates: [ 0.2672120100000000, 0.4983292700000000, 0.6639108400000000 ]
mass: 180.947880
- symbol: Ta # 43
coordinates: [ 0.7672120100000001, 0.0016707300000000, 0.1639108400000000 ]
mass: 180.947880
- symbol: Ta # 44
coordinates: [ 0.2327879900000000, 0.0016707300000000, 0.3360891600000000 ]
mass: 180.947880
- symbol: Ta # 45
coordinates: [ 0.2327879900000000, 0.9983292700000000, 0.8360891600000000 ]
mass: 180.947880
- symbol: Ta # 46
coordinates: [ 0.7672120100000001, 0.9983292700000000, 0.6639108400000000 ]
mass: 180.947880
- symbol: Ta # 47
coordinates: [ 0.2672120100000000, 0.5016707300000000, 0.1639108400000000 ]
mass: 180.947880
- symbol: Ta # 48
coordinates: [ 0.7327879899999999, 0.5016707300000000, 0.3360891600000000 ]
mass: 180.947880
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.