mp-17892-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.5480631599999999, 0.0000000000000000, -0.0115158600000000 ] # a
- [ 0.0000000000000000, 10.3267733300000000, 0.0000000000000000 ] # b
- [ -0.4380900500000000, 0.0000000000000000, 11.5004986900000006 ] # c
points:
- symbol: N # 1
coordinates: [ 0.0000000000000000, 0.9072479700000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.5000000000000000, 0.5927520300000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.5000000000000000, 0.9953930400000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.0000000000000000, 0.5046069600000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.8274509400000000, 0.8362491700000000, 0.1279085300000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.1725490600000000, 0.8362491700000000, 0.3720914700000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.6725490600000000, 0.6637508300000000, 0.8720914700000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.3274509400000000, 0.6637508300000000, 0.6279085300000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.2864314300000000, 0.9071349900000000, 0.9631307200000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.7864314300000000, 0.5928650100000000, 0.4631307200000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.2135685700000000, 0.5928650100000000, 0.0368692800000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.7135685700000000, 0.9071349900000000, 0.5368692800000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.5000000000000000, 0.4072479700000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.0000000000000000, 0.0927520300000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.0000000000000000, 0.4953930400000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.5000000000000000, 0.0046069600000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.3274509400000000, 0.3362491700000000, 0.1279085300000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.6725490600000000, 0.3362491700000000, 0.3720914700000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.1725490600000000, 0.1637508300000000, 0.8720914700000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.8274509400000000, 0.1637508300000000, 0.6279085300000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.7864314300000000, 0.4071349900000000, 0.9631307200000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.2864314300000000, 0.0928650100000000, 0.4631307200000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.7135685700000000, 0.0928650100000000, 0.0368692800000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.2135685700000000, 0.4071349900000000, 0.5368692800000000 ]
mass: 14.006700
- symbol: Ca # 25
coordinates: [ 0.7731251000000000, 0.6124927700000000, 0.0772099500000000 ]
mass: 40.078000
- symbol: Ca # 26
coordinates: [ 0.7395603700000000, 0.7964495800000000, 0.3523875000000000 ]
mass: 40.078000
- symbol: Ca # 27
coordinates: [ 0.2395603700000000, 0.7035504200000000, 0.8523875000000000 ]
mass: 40.078000
- symbol: Ca # 28
coordinates: [ 0.7604396300000000, 0.7035504200000000, 0.6476125000000000 ]
mass: 40.078000
- symbol: Ca # 29
coordinates: [ 0.7268749000000000, 0.8875072300000000, 0.9227900500000000 ]
mass: 40.078000
- symbol: Ca # 30
coordinates: [ 0.2731251000000000, 0.8875072300000000, 0.5772099500000000 ]
mass: 40.078000
- symbol: Ca # 31
coordinates: [ 0.2268749000000000, 0.6124927700000000, 0.4227900500000000 ]
mass: 40.078000
- symbol: Ca # 32
coordinates: [ 0.2604396300000000, 0.7964495800000000, 0.1476125000000000 ]
mass: 40.078000
- symbol: Ca # 33
coordinates: [ 0.2731251000000000, 0.1124927700000000, 0.0772099500000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.2395603700000000, 0.2964495800000000, 0.3523875000000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.7395603700000000, 0.2035504200000000, 0.8523875000000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.2604396300000000, 0.2035504200000000, 0.6476125000000000 ]
mass: 40.078000
- symbol: Ca # 37
coordinates: [ 0.2268749000000000, 0.3875072300000000, 0.9227900500000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.7731251000000000, 0.3875072300000000, 0.5772099500000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.7268749000000000, 0.1124927700000000, 0.4227900500000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.7604396300000000, 0.2964495800000000, 0.1476125000000000 ]
mass: 40.078000
- symbol: V # 41
coordinates: [ 0.2317805300000000, 0.9996283700000000, 0.8376395400000000 ]
mass: 50.941500
- symbol: V # 42
coordinates: [ 0.7682194700000000, 0.9996283700000000, 0.6623604600000000 ]
mass: 50.941500
- symbol: V # 43
coordinates: [ 0.2682194700000000, 0.5003716300000000, 0.1623604600000000 ]
mass: 50.941500
- symbol: V # 44
coordinates: [ 0.7317805300000000, 0.5003716300000000, 0.3376395400000000 ]
mass: 50.941500
- symbol: V # 45
coordinates: [ 0.7317805300000000, 0.4996283700000000, 0.8376395400000000 ]
mass: 50.941500
- symbol: V # 46
coordinates: [ 0.2682194700000000, 0.4996283700000000, 0.6623604600000000 ]
mass: 50.941500
- symbol: V # 47
coordinates: [ 0.7682194700000000, 0.0003716300000000, 0.1623604600000000 ]
mass: 50.941500
- symbol: V # 48
coordinates: [ 0.2317805300000000, 0.0003716300000000, 0.3376395400000000 ]
mass: 50.941500
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.