mp-28079-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.0574812500000004, 0.0000000000000000, 0.6911121400000000 ] # a
- [ 0.0000000000000000, 12.4978226100000001, 0.0000000000000000 ] # b
- [ -2.6726600000000000, 0.0000000000000000, 5.2297940599999997 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.5995968600000000, 0.4153298200000000, 0.0525647800000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.4004031400000000, 0.4153298200000000, 0.4474352200000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.4004031400000000, 0.5846701800000000, 0.9474352200000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.5995968600000000, 0.5846701800000000, 0.5525647800000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ -0.0000000000000000, 0.7091380000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ -0.0000000000000000, 0.2908620000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ -0.0000000000000000, 0.4371854900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ -0.0000000000000000, 0.5628145100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.0995968600000000, 0.9153298200000000, 0.0525647800000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.9004031400000000, 0.9153298200000000, 0.4474352200000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.9004031400000000, 0.0846701800000000, 0.9474352200000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.0995968600000000, 0.0846701800000000, 0.5525647800000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.5000000000000000, 0.2091380000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.5000000000000000, 0.7908620000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.5000000000000000, 0.9371854900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.5000000000000000, 0.0628145100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: S # 17
coordinates: [ 0.3848720900000000, 0.3710971800000000, 0.9370167000000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.3848720900000000, 0.6289028200000000, 0.4370167000000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.6151279100000000, 0.6289028200000000, 0.0629833000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.1407192100000000, 0.2896444100000000, 0.5492852700000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.8592807900000000, 0.2896444100000000, 0.9507147300000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.8592807900000000, 0.7103555900000000, 0.4507147300000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.6151279100000000, 0.3710971800000000, 0.5629833000000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.1407192100000000, 0.7103555900000000, 0.0492852700000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.1825248200000000, 0.4262385400000000, 0.1025762300000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.8174751800000000, 0.4262385400000000, 0.3974237700000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.8174751800000000, 0.5737614599999999, 0.8974237700000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.1825248200000000, 0.5737614599999999, 0.6025762300000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.8848720900000000, 0.8710971800000000, 0.9370167000000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.8848720900000000, 0.1289028200000000, 0.4370167000000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.1151279100000000, 0.1289028200000000, 0.0629833000000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.6407192100000000, 0.7896444100000000, 0.5492852700000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.3592807900000000, 0.7896444100000000, 0.9507147300000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.3592807900000000, 0.2103555900000000, 0.4507147300000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.1151279100000000, 0.8710971800000000, 0.5629833000000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.6407192100000000, 0.2103555900000000, 0.0492852700000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.6825248200000000, 0.9262385400000001, 0.1025762300000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.3174751800000000, 0.9262385400000001, 0.3974237700000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.3174751800000000, 0.0737614600000000, 0.8974237700000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.6825248200000000, 0.0737614600000000, 0.6025762300000000 ]
mass: 32.065000
- symbol: Mn # 41
coordinates: [ 0.2019457200000000, 0.7318537300000000, 0.7704681500000000 ]
mass: 54.938045
- symbol: Mn # 42
coordinates: [ 0.7980542800000000, 0.2681462700000000, 0.2295318500000000 ]
mass: 54.938045
- symbol: Mn # 43
coordinates: [ 0.2019457200000000, 0.2681462700000000, 0.2704681500000000 ]
mass: 54.938045
- symbol: Mn # 44
coordinates: [ 0.2201850200000000, 0.4209005500000000, 0.7862947200000000 ]
mass: 54.938045
- symbol: Mn # 45
coordinates: [ 0.7798149800000000, 0.4209005500000000, 0.7137052800000000 ]
mass: 54.938045
- symbol: Mn # 46
coordinates: [ 0.7798149800000000, 0.5790994500000000, 0.2137052800000000 ]
mass: 54.938045
- symbol: Mn # 47
coordinates: [ 0.2201850200000000, 0.5790994500000000, 0.2862947200000000 ]
mass: 54.938045
- symbol: Mn # 48
coordinates: [ 0.7980542800000000, 0.7318537300000000, 0.7295318500000000 ]
mass: 54.938045
- symbol: Mn # 49
coordinates: [ 0.7019457200000000, 0.2318537300000000, 0.7704681500000000 ]
mass: 54.938045
- symbol: Mn # 50
coordinates: [ 0.2980542800000000, 0.7681462700000000, 0.2295318500000000 ]
mass: 54.938045
- symbol: Mn # 51
coordinates: [ 0.7019457200000000, 0.7681462700000000, 0.2704681500000000 ]
mass: 54.938045
- symbol: Mn # 52
coordinates: [ 0.7201850200000000, 0.9209005500000000, 0.7862947200000000 ]
mass: 54.938045
- symbol: Mn # 53
coordinates: [ 0.2798149800000000, 0.9209005500000000, 0.7137052800000000 ]
mass: 54.938045
- symbol: Mn # 54
coordinates: [ 0.2798149800000000, 0.0790994500000000, 0.2137052800000000 ]
mass: 54.938045
- symbol: Mn # 55
coordinates: [ 0.7201850200000000, 0.0790994500000000, 0.2862947200000000 ]
mass: 54.938045
- symbol: Mn # 56
coordinates: [ 0.2980542800000000, 0.2318537300000000, 0.7295318500000000 ]
mass: 54.938045
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
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
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.