mp-13599-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9508978100000007, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.9508978100000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.6986645599999992 ] # c
points:
- symbol: F # 1
coordinates: [ 0.8072886400000000, 0.3072886400000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.8472660300000000, 0.4125618500000000, 0.3840562000000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.0874381500000000, 0.6527339700000000, 0.6159438000000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.0874381500000000, 0.3472660300000000, 0.8840562000000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.9125618500000000, 0.6527339700000000, 0.8840562000000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.8472660300000000, 0.5874381500000000, 0.1159438000000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.1527339700000000, 0.4125618500000000, 0.1159438000000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.9125618500000000, 0.3472660300000000, 0.6159438000000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.3072886400000000, 0.8072886400000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.6927113600000000, 0.8072886400000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.3072886400000000, 0.1927113600000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.6927113600000000, 0.1927113600000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.1927113600000000, 0.6927113600000000, 0.0000000000000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.8072886400000000, 0.6927113600000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.1927113600000000, 0.3072886400000000, 0.5000000000000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.1527339700000000, 0.5874381500000000, 0.3840562000000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.3718912200000000, 0.7796835200000000, 0.2992491400000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.3718912200000000, 0.2203164800000000, 0.2007508600000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.6281087800000000, 0.7796835200000000, 0.2007508600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.7203164800000000, 0.8718912200000000, 0.7992491400000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2796835200000000, 0.1281087800000000, 0.7992491400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.2796835200000000, 0.8718912200000000, 0.7007508600000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.6281087800000000, 0.2203164800000000, 0.2992491400000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.3472660300000000, 0.9125618500000000, 0.1159438000000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.7796835200000000, 0.3718912200000000, 0.7992491400000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.1281087800000000, 0.2796835200000000, 0.2992491400000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.8718912200000000, 0.7203164800000000, 0.2992491400000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.7796835200000000, 0.6281087800000000, 0.7007508600000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.2203164800000000, 0.3718912200000000, 0.7007508600000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.2203164800000000, 0.6281087800000000, 0.7992491400000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.8718912200000000, 0.2796835200000000, 0.2007508600000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.1281087800000000, 0.7203164800000000, 0.2007508600000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.5874381500000000, 0.1527339700000000, 0.8840562000000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.3472660300000000, 0.0874381500000000, 0.3840562000000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.6527339700000000, 0.9125618500000000, 0.3840562000000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.5874381500000000, 0.8472660300000000, 0.6159438000000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.4125618500000000, 0.1527339700000000, 0.6159438000000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.4125618500000000, 0.8472660300000000, 0.8840562000000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.6527339700000000, 0.0874381500000000, 0.1159438000000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.7203164800000000, 0.1281087800000000, 0.7007508600000000 ]
mass: 18.998403
- symbol: Na # 41
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Sn # 49
coordinates: [ 0.6810403100000000, 0.6645014900000000, 0.8668370700000000 ]
mass: 118.710000
- symbol: Sn # 50
coordinates: [ 0.8354985100000000, 0.1810403100000000, 0.3668370700000000 ]
mass: 118.710000
- symbol: Sn # 51
coordinates: [ 0.3189596900000000, 0.6645014900000000, 0.6331629300000000 ]
mass: 118.710000
- symbol: Sn # 52
coordinates: [ 0.3189596900000000, 0.3354985100000000, 0.8668370700000000 ]
mass: 118.710000
- symbol: Sn # 53
coordinates: [ 0.1645014900000000, 0.8189596900000000, 0.3668370700000000 ]
mass: 118.710000
- symbol: Sn # 54
coordinates: [ 0.8354985100000000, 0.8189596900000000, 0.1331629300000000 ]
mass: 118.710000
- symbol: Sn # 55
coordinates: [ 0.1645014900000000, 0.1810403100000000, 0.1331629300000000 ]
mass: 118.710000
- symbol: Sn # 56
coordinates: [ 0.6810403100000000, 0.3354985100000000, 0.6331629300000000 ]
mass: 118.710000
- symbol: Sn # 57
coordinates: [ 0.3354985100000000, 0.6810403100000000, 0.1331629300000000 ]
mass: 118.710000
- symbol: Sn # 58
coordinates: [ 0.6645014900000000, 0.3189596900000000, 0.1331629300000000 ]
mass: 118.710000
- symbol: Sn # 59
coordinates: [ 0.1810403100000000, 0.8354985100000000, 0.8668370700000000 ]
mass: 118.710000
- symbol: Sn # 60
coordinates: [ 0.1810403100000000, 0.1645014900000000, 0.6331629300000000 ]
mass: 118.710000
- symbol: Sn # 61
coordinates: [ 0.8189596900000000, 0.8354985100000000, 0.6331629300000000 ]
mass: 118.710000
- symbol: Sn # 62
coordinates: [ 0.6645014900000000, 0.6810403100000000, 0.3668370700000000 ]
mass: 118.710000
- symbol: Sn # 63
coordinates: [ 0.3354985100000000, 0.3189596900000000, 0.3668370700000000 ]
mass: 118.710000
- symbol: Sn # 64
coordinates: [ 0.8189596900000000, 0.1645014900000000, 0.8668370700000000 ]
mass: 118.710000
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.
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