mp-8989-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.6380131700000007, 0.0000000000000000, 0.1358139400000000 ] # a
- [ 0.0000000000000000, 5.9334574800000004, 0.0000000000000000 ] # b
- [ -3.1880697599999999, 0.0000000000000000, 7.1658066099999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8944525000000000, 0.2204553400000000, 0.9869977800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6055475000000000, 0.7204553400000000, 0.5130022200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6055475000000000, 0.2795446600000000, 0.0130022200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8944525000000000, 0.7795446600000000, 0.4869977800000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6120505600000000, 0.3200288300000000, 0.6904051800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8879494400000000, 0.8200288300000000, 0.8095948200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8879494400000000, 0.1799711700000000, 0.3095948200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6120505600000000, 0.6799711700000000, 0.1904051800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5000000000000000, 0.0265615400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5000000000000000, 0.9734384600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6883709500000000, 0.0141950300000000, 0.3927333700000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8116290500000000, 0.5141950300000000, 0.1072666300000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8116290500000000, 0.4858049700000000, 0.6072666300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6883709500000000, 0.9858049700000000, 0.8927333700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3944525000000000, 0.7204553400000000, 0.9869977800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1055475000000000, 0.2204553400000000, 0.5130022200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1055475000000000, 0.7795446600000000, 0.0130022200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3944525000000000, 0.2795446600000000, 0.4869977800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1120505600000000, 0.8200288300000000, 0.6904051800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3879494400000000, 0.3200288300000000, 0.8095948200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3879494400000000, 0.6799711700000000, 0.3095948200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1120505600000000, 0.1799711700000000, 0.1904051800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.5265615400000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.4734384600000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1883709500000000, 0.5141950300000000, 0.3927333700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3116290500000000, 0.0141950300000000, 0.1072666300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3116290500000000, 0.9858049700000000, 0.6072666300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1883709500000000, 0.4858049700000000, 0.8927333700000000 ]
mass: 15.999400
- symbol: Na # 29
coordinates: [ 0.7748634100000000, 0.1345684400000000, 0.6976814099999999 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.7251365900000000, 0.6345684400000000, 0.8023185900000001 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.7251365900000000, 0.3654315600000000, 0.3023185900000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.7748634100000000, 0.8654315600000000, 0.1976814100000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.2748634100000000, 0.6345684400000000, 0.6976814099999999 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.2251365900000000, 0.1345684400000000, 0.8023185900000001 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.2251365900000000, 0.8654315600000000, 0.3023185900000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.2748634100000000, 0.3654315600000000, 0.1976814100000000 ]
mass: 22.989769
- symbol: P # 37
coordinates: [ 0.8943756200000000, 0.6560189800000000, 0.6600306600000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.6056243800000000, 0.1560189800000000, 0.8399693400000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.6056243800000000, 0.8439810200000000, 0.3399693400000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.8943756200000000, 0.3439810200000000, 0.1600306600000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.3943756200000000, 0.1560189800000000, 0.6600306600000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.1056243800000000, 0.6560189800000000, 0.8399693400000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.1056243800000000, 0.3439810200000000, 0.3399693400000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.3943756200000000, 0.8439810200000000, 0.1600306600000000 ]
mass: 30.973762
- symbol: Pd # 45
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 106.420000
- symbol: Pd # 47
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 106.420000
- symbol: Pd # 48
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 106.420000
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.