mp-18562-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.2880335800000005, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.1516119299999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.8661977899999993 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.8262504200000000, 0.7542347900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.1737495800000000, 0.2457652100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.1737495800000000, 0.7542347900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.8262504200000000, 0.2457652100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.6483374500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.3516625500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.3516625500000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.6483374500000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.3262504200000000, 0.2542347900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.6737495800000000, 0.7457652100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.6737495800000000, 0.2542347900000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.3262504200000000, 0.7457652100000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.1483374500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.8516625500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.8516625500000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.1483374500000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Si # 17
coordinates: [ 0.1355756000000000, 0.4524941400000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 18
coordinates: [ 0.8644244000000000, 0.5475058600000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 19
coordinates: [ 0.8644244000000000, 0.4524941400000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 20
coordinates: [ 0.1355756000000000, 0.5475058600000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 21
coordinates: [ 0.0000000000000000, 0.2543760100000000, 0.0818461100000000 ]
mass: 28.085500
- symbol: Si # 22
coordinates: [ 0.0000000000000000, 0.7456239900000000, 0.5818461100000000 ]
mass: 28.085500
- symbol: Si # 23
coordinates: [ 0.0000000000000000, 0.2543760100000000, 0.4181538900000000 ]
mass: 28.085500
- symbol: Si # 24
coordinates: [ 0.0000000000000000, 0.7456239900000000, 0.9181538900000000 ]
mass: 28.085500
- symbol: Si # 25
coordinates: [ 0.6355756000000000, 0.9524941400000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 26
coordinates: [ 0.3644244000000000, 0.0475058600000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 27
coordinates: [ 0.3644244000000000, 0.9524941400000000, 0.2500000000000000 ]
mass: 28.085500
- symbol: Si # 28
coordinates: [ 0.6355756000000000, 0.0475058600000000, 0.7500000000000000 ]
mass: 28.085500
- symbol: Si # 29
coordinates: [ 0.5000000000000000, 0.7543760100000000, 0.0818461100000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.5000000000000000, 0.2456239900000000, 0.5818461100000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.5000000000000000, 0.7543760100000000, 0.4181538900000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.5000000000000000, 0.2456239900000000, 0.9181538900000000 ]
mass: 28.085500
- symbol: Se # 33
coordinates: [ 0.2741785000000000, 0.4539012100000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.7258215000000000, 0.5460987899999999, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.7258215000000000, 0.4539012100000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.2741785000000000, 0.5460987899999999, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.0000000000000000, 0.1572021100000000, 0.9148925400000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.0000000000000000, 0.8427978900000000, 0.4148925400000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.0000000000000000, 0.1572021100000000, 0.5851074600000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.0000000000000000, 0.8427978900000000, 0.0851074600000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.0000000000000000, 0.1494647600000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.0000000000000000, 0.8505352400000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.8564440800000001, 0.6475073900000000, 0.9241293300000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.1435559200000000, 0.3524926100000000, 0.4241293300000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.1435559200000000, 0.6475073900000000, 0.5758706700000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.8564440800000001, 0.3524926100000000, 0.0758706700000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.1435559200000000, 0.3524926100000000, 0.0758706700000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.8564440800000001, 0.6475073900000000, 0.5758706700000000 ]
mass: 78.960000
- symbol: Se # 49
coordinates: [ 0.8564440800000001, 0.3524926100000000, 0.4241293300000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.1435559200000000, 0.6475073900000000, 0.9241293300000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.0000000000000000, 0.5585821900000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.0000000000000000, 0.4414178100000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.7741785000000000, 0.9539012100000001, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.2258215000000000, 0.0460987900000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.2258215000000000, 0.9539012100000001, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.7741785000000000, 0.0460987900000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 57
coordinates: [ 0.5000000000000000, 0.6572021100000000, 0.9148925400000000 ]
mass: 78.960000
- symbol: Se # 58
coordinates: [ 0.5000000000000000, 0.3427978900000000, 0.4148925400000000 ]
mass: 78.960000
- symbol: Se # 59
coordinates: [ 0.5000000000000000, 0.6572021100000000, 0.5851074600000000 ]
mass: 78.960000
- symbol: Se # 60
coordinates: [ 0.5000000000000000, 0.3427978900000000, 0.0851074600000000 ]
mass: 78.960000
- symbol: Se # 61
coordinates: [ 0.5000000000000000, 0.6494647600000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 62
coordinates: [ 0.5000000000000000, 0.3505352400000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 63
coordinates: [ 0.3564440800000000, 0.1475073900000000, 0.9241293300000000 ]
mass: 78.960000
- symbol: Se # 64
coordinates: [ 0.6435559199999999, 0.8524926100000000, 0.4241293300000000 ]
mass: 78.960000
- symbol: Se # 65
coordinates: [ 0.6435559199999999, 0.1475073900000000, 0.5758706700000000 ]
mass: 78.960000
- symbol: Se # 66
coordinates: [ 0.3564440800000000, 0.8524926100000000, 0.0758706700000000 ]
mass: 78.960000
- symbol: Se # 67
coordinates: [ 0.6435559199999999, 0.8524926100000000, 0.0758706700000000 ]
mass: 78.960000
- symbol: Se # 68
coordinates: [ 0.3564440800000000, 0.1475073900000000, 0.5758706700000000 ]
mass: 78.960000
- symbol: Se # 69
coordinates: [ 0.3564440800000000, 0.8524926100000000, 0.4241293300000000 ]
mass: 78.960000
- symbol: Se # 70
coordinates: [ 0.6435559199999999, 0.1475073900000000, 0.9241293300000000 ]
mass: 78.960000
- symbol: Se # 71
coordinates: [ 0.5000000000000000, 0.0585821900000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 72
coordinates: [ 0.5000000000000000, 0.9414178100000000, 0.7500000000000000 ]
mass: 78.960000
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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.