mp-6290-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.5281608499999999, 0.0000000000000000, -0.0101596000000000 ] # a
- [ 0.0000000000000000, 8.2027126999999993, 0.0000000000000000 ] # b
- [ -3.7057199800000000, 0.0000000000000000, 9.1393192299999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6253874100000000, 0.8911660500000000, 0.8940652400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9683949700000000, 0.4111506300000000, 0.6271741600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0316050300000000, 0.9111506300000000, 0.8728258400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0316050300000000, 0.5888493700000000, 0.3728258400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9683949700000000, 0.0888493700000000, 0.1271741600000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1287057600000000, 0.1645290000000000, 0.5661988800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8712942400000000, 0.6645290000000000, 0.9338011200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8712942400000000, 0.8354710000000000, 0.4338011200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8185587900000000, 0.3710905500000000, 0.0922869200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1814412100000000, 0.8710905500000000, 0.4077130800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1814412100000000, 0.6289094500000000, 0.9077130799999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8185587900000000, 0.1289094500000000, 0.5922869200000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8241995300000000, 0.2235004000000000, 0.8735359100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1758004700000000, 0.7235004000000000, 0.6264640900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1758004700000000, 0.7764996000000000, 0.1264640900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8241995300000000, 0.2764996000000000, 0.3735359100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3005125400000000, 0.2119234400000000, 0.3868689100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6994874599999999, 0.7119234400000000, 0.1131310900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6994874599999999, 0.7880765600000000, 0.6131310900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5401356300000000, 0.5880644900000001, 0.8541700000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3746125900000000, 0.1088339500000000, 0.1059347600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6253874100000000, 0.6088339500000000, 0.3940652400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3005125400000000, 0.2880765600000000, 0.8868689100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3746125900000000, 0.3911660500000000, 0.6059347600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5401356300000000, 0.9119355099999999, 0.3541700000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4598643700000000, 0.4119355100000000, 0.1458300000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4598643700000000, 0.0880644900000000, 0.6458300000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1287057600000000, 0.3354710000000000, 0.0661988800000000 ]
mass: 15.999400
- symbol: Na # 29
coordinates: [ 0.7147359800000000, 0.4780201100000000, 0.7133570000000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.7147359800000000, 0.0219798900000000, 0.2133570000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.2852640200000000, 0.9780201100000000, 0.7866430000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.2852640200000000, 0.5219798900000000, 0.2866430000000000 ]
mass: 22.989769
- symbol: P # 33
coordinates: [ 0.6729505300000000, 0.7158923900000000, 0.9518712100000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.9250652800000000, 0.2479249700000000, 0.0384751400000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.0749347200000000, 0.7479249700000000, 0.4615248600000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.0749347200000000, 0.7520750300000000, 0.9615248600000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.9250652800000000, 0.2520750300000000, 0.5384751400000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.3270494700000000, 0.2841076100000000, 0.0481287900000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.3270494700000000, 0.2158923900000000, 0.5481287900000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.6729505300000000, 0.7841076100000000, 0.4518712100000000 ]
mass: 30.973762
- symbol: In # 41
coordinates: [ 0.2534475800000000, 0.5034465600000000, 0.7506586500000000 ]
mass: 114.818000
- symbol: In # 42
coordinates: [ 0.7465524200000000, 0.0034465600000000, 0.7493413500000000 ]
mass: 114.818000
- symbol: In # 43
coordinates: [ 0.7465524200000000, 0.4965534400000000, 0.2493413500000000 ]
mass: 114.818000
- symbol: In # 44
coordinates: [ 0.2534475800000000, 0.9965534400000000, 0.2506586500000000 ]
mass: 114.818000
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
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.