mp-13956-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.4535854400000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.4236950900000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.0526822300000003 ] # c
points:
- symbol: P # 1
coordinates: [ 0.1126839300000000, 0.4703305500000000, 0.7968597300000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.6126839300000000, 0.0296694500000000, 0.2031402700000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.8873160700000000, 0.9703305500000000, 0.7031402700000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.3873160700000000, 0.5296694500000000, 0.2968597300000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.0737586600000000, 0.5090174900000000, 0.9567298600000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.5737586600000000, 0.9909825100000000, 0.0432701400000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.9262413400000000, 0.0090174900000000, 0.5432701400000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.4262413400000000, 0.4909825100000000, 0.4567298600000000 ]
mass: 30.973762
- symbol: Se # 9
coordinates: [ 0.2664953900000000, 0.2974991600000000, 0.7854969400000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.7664953900000000, 0.2025008400000000, 0.2145030600000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.7335046100000000, 0.7974991600000000, 0.7145030600000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.2335046100000000, 0.7025008400000000, 0.2854969400000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.7973192300000000, 0.4722718500000000, 0.7365019900000001 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.2973192300000000, 0.0277281500000000, 0.2634980100000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.2026807700000000, 0.9722718500000000, 0.7634980099999999 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.7026807700000000, 0.5277281500000000, 0.2365019900000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.1168051300000000, 0.4818859600000000, 0.5218003200000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.6168051300000000, 0.0181140400000000, 0.4781996800000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.8831948700000000, 0.9818859599999999, 0.9781996800000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.3831948700000000, 0.5181140400000001, 0.0218003200000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.6092689800000000, 0.6354661400000000, 0.5215012999999999 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.1092689800000000, 0.8645338600000000, 0.4784987000000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.3907310200000000, 0.1354661400000000, 0.9784987000000001 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.8907310200000000, 0.3645338600000000, 0.0215013000000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.5803396199999999, 0.3152295100000000, 0.4606958200000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.0803396200000000, 0.1847704900000000, 0.5393041800000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.4196603800000000, 0.8152295100000000, 0.0393041800000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.9196603800000001, 0.6847704900000000, 0.9606958200000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.2011338300000000, 0.3807676300000000, 0.2366488500000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.7011338300000000, 0.1192323700000000, 0.7633511500000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.7988661700000000, 0.8807676300000000, 0.2633511500000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.2988661700000000, 0.6192323700000000, 0.7366488500000000 ]
mass: 78.960000
- symbol: Ag # 33
coordinates: [ 0.7525244500000000, 0.2847744000000000, 0.6299074900000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.2525244500000000, 0.2152256000000000, 0.3700925100000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.2474755500000000, 0.7847744000000000, 0.8700925100000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.7474755500000000, 0.7152256000000000, 0.1299074900000000 ]
mass: 107.868200
- symbol: Ag # 37
coordinates: [ 0.4748117700000000, 0.3013090200000000, 0.1031321900000000 ]
mass: 107.868200
- symbol: Ag # 38
coordinates: [ 0.9748117700000000, 0.1986909800000000, 0.8968678100000000 ]
mass: 107.868200
- symbol: Ag # 39
coordinates: [ 0.5251882300000000, 0.8013090200000000, 0.3968678100000000 ]
mass: 107.868200
- symbol: Ag # 40
coordinates: [ 0.0251882300000000, 0.6986909800000000, 0.6031321900000000 ]
mass: 107.868200
- symbol: Ag # 41
coordinates: [ 0.5870680200000000, 0.6141802100000000, 0.8704001200000000 ]
mass: 107.868200
- symbol: Ag # 42
coordinates: [ 0.0870680200000000, 0.8858197900000000, 0.1295998800000000 ]
mass: 107.868200
- symbol: Ag # 43
coordinates: [ 0.4129319800000000, 0.1141802100000000, 0.6295998800000000 ]
mass: 107.868200
- symbol: Ag # 44
coordinates: [ 0.9129319800000000, 0.3858197900000000, 0.3704001200000000 ]
mass: 107.868200
- symbol: Ag # 45
coordinates: [ 0.5893945100000000, 0.3581943800000000, 0.8908324300000000 ]
mass: 107.868200
- symbol: Ag # 46
coordinates: [ 0.0893945100000000, 0.1418056200000000, 0.1091675700000000 ]
mass: 107.868200
- symbol: Ag # 47
coordinates: [ 0.4106054900000000, 0.8581943800000000, 0.6091675700000000 ]
mass: 107.868200
- symbol: Ag # 48
coordinates: [ 0.9106054900000000, 0.6418056200000000, 0.3908324300000000 ]
mass: 107.868200
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.