mp-4800-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.3531759000000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.3531759000000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 3.5654641900000001 ] # c
points:
- symbol: C # 1
coordinates: [ 0.3163242400000000, 0.3163242400000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.1836757600000000, 0.8163242400000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.8163242400000000, 0.1836757600000000, 0.5000000000000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.6836757600000000, 0.6836757600000000, 0.0000000000000000 ]
mass: 12.010700
- symbol: N # 5
coordinates: [ 0.3775750700000000, 0.3775750700000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.1224249300000000, 0.8775750700000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.8775750700000000, 0.1224249300000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.6224249300000000, 0.6224249300000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.2555221400000000, 0.2555221400000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.2444778600000000, 0.7555221400000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.7555221400000000, 0.2444778600000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.7444778600000000, 0.7444778600000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.4716023400000000, 0.8104460700000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.5283976600000000, 0.1895539300000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.3104460700000000, 0.0283976600000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.6895539300000000, 0.9716023400000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.8104460700000000, 0.4716023400000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.0283976600000000, 0.3104460700000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.9716023400000000, 0.6895539300000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.1895539300000000, 0.5283976600000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.0896515700000000, 0.0896515700000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.4103484300000000, 0.5896515700000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.9103484300000000, 0.9103484300000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.5896515700000000, 0.4103484300000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: Ca # 25
coordinates: [ 0.3810827200000000, 0.1073392900000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 26
coordinates: [ 0.6189172800000000, 0.8926607100000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 27
coordinates: [ 0.6073392900000000, 0.1189172800000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 28
coordinates: [ 0.3926607100000000, 0.8810827200000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 29
coordinates: [ 0.1073392900000000, 0.3810827200000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 30
coordinates: [ 0.1189172800000000, 0.6073392900000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 31
coordinates: [ 0.8810827200000000, 0.3926607100000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 32
coordinates: [ 0.8926607100000000, 0.6189172800000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 33
coordinates: [ 0.3327448300000000, 0.6672551700000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.8327448300000000, 0.8327448300000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.1672551700000000, 0.1672551700000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.6672551700000000, 0.3327448300000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 37
coordinates: [ 0.9797654700000000, 0.2044501800000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.0202345300000000, 0.7955498200000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.7044501800000000, 0.5202345300000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.2955498200000000, 0.4797654700000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 41
coordinates: [ 0.2044501800000000, 0.9797654700000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 42
coordinates: [ 0.5202345300000000, 0.7044501800000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 43
coordinates: [ 0.4797654700000000, 0.2955498200000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 44
coordinates: [ 0.7955498200000000, 0.0202345300000000, 0.0000000000000000 ]
mass: 40.078000
- symbol: Ca # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 40.078000
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.