mp-6137-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.2976601300000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.2976601300000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.2976601300000006 ] # c
points:
- symbol: N # 1
coordinates: [ 0.5829880200000001, 0.1428504800000000, 0.8571495200000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.8571495200000000, 0.5829880200000001, 0.1428504800000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.9170119799999999, 0.3571495200000000, 0.3571495200000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.1428504800000000, 0.8571495200000000, 0.5829880200000001 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.1428504800000000, 0.5829880200000001, 0.8571495200000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.3571495200000000, 0.9170119799999999, 0.3571495200000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.1428504800000000, 0.4170119800000000, 0.1428504800000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.3571495200000000, 0.3571495200000000, 0.9170119799999999 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.8571495200000000, 0.1428504800000000, 0.5829880200000001 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.4170119800000000, 0.1428504800000000, 0.1428504800000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.5829880200000001, 0.8571495200000000, 0.1428504800000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.1428504800000000, 0.1428504800000000, 0.4170119800000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.0829880200000000, 0.6428504800000000, 0.3571495200000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.3571495200000000, 0.0829880200000000, 0.6428504800000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.4170119800000000, 0.8571495200000000, 0.8571495200000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.6428504800000000, 0.3571495200000000, 0.0829880200000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.6428504800000000, 0.0829880200000000, 0.3571495200000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.8571495200000000, 0.4170119800000000, 0.8571495200000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.6428504800000000, 0.9170119799999999, 0.6428504800000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.8571495200000000, 0.8571495200000000, 0.4170119800000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.3571495200000000, 0.6428504800000000, 0.0829880200000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.9170119799999999, 0.6428504800000000, 0.6428504800000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.0829880200000000, 0.3571495200000000, 0.6428504800000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.6428504800000000, 0.6428504800000000, 0.9170119799999999 ]
mass: 14.006700
- symbol: Mg # 25
coordinates: [ 0.6707773400000000, 0.3292226600000000, 0.3292226600000000 ]
mass: 24.305000
- symbol: Mg # 26
coordinates: [ 0.3292226600000000, 0.3292226600000000, 0.6707773400000000 ]
mass: 24.305000
- symbol: Mg # 27
coordinates: [ 0.1707773400000000, 0.1707773400000000, 0.1707773400000000 ]
mass: 24.305000
- symbol: Mg # 28
coordinates: [ 0.3292226600000000, 0.6707773400000000, 0.3292226600000000 ]
mass: 24.305000
- symbol: Mg # 29
coordinates: [ 0.1707773400000000, 0.8292226600000000, 0.8292226600000000 ]
mass: 24.305000
- symbol: Mg # 30
coordinates: [ 0.8292226600000000, 0.8292226600000000, 0.1707773400000000 ]
mass: 24.305000
- symbol: Mg # 31
coordinates: [ 0.6707773400000000, 0.6707773400000000, 0.6707773400000000 ]
mass: 24.305000
- symbol: Mg # 32
coordinates: [ 0.8292226600000000, 0.1707773400000000, 0.8292226600000000 ]
mass: 24.305000
- symbol: P # 33
coordinates: [ 0.2500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.2500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.7500000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.7500000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: S # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
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
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.