mp-23850-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.7619517099999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.0232463200000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.1348346599999992 ] # c
points:
- symbol: H # 1
coordinates: [ 0.9199983700000000, 0.2855194700000000, 0.1777216200000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.4199983700000000, 0.7144805300000000, 0.3222783800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.5800016300000000, 0.2855194700000000, 0.3222783800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.0800016300000000, 0.7144805300000000, 0.1777216200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.8300016300000000, 0.4644805300000000, 0.0722783800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.1699983700000000, 0.5355194700000000, 0.0722783800000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.6699983700000000, 0.4644805300000000, 0.4277216200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.3300016300000000, 0.5355194700000000, 0.4277216200000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.9199983700000000, 0.7855194700000000, 0.6777216200000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.4199983700000000, 0.2144805300000000, 0.8222783800000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.5800016300000000, 0.7855194700000000, 0.8222783800000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.0800016300000000, 0.2144805300000000, 0.6777216200000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.8300016300000000, 0.9644805300000000, 0.5722783800000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.1699983700000000, 0.0355194700000000, 0.5722783800000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.6699983700000000, 0.9644805300000000, 0.9277216200000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.3300016300000000, 0.0355194700000000, 0.9277216200000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.4199983700000000, 0.2855194700000000, 0.6777216200000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.9199983700000000, 0.7144805300000000, 0.8222783800000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.0800016300000000, 0.2855194700000000, 0.8222783800000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.5800016300000000, 0.7144805300000000, 0.6777216200000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.3300016300000000, 0.4644805300000000, 0.5722783800000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.6699983700000000, 0.5355194700000000, 0.5722783800000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.1699983700000000, 0.4644805300000000, 0.9277216200000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.8300016300000000, 0.5355194700000000, 0.9277216200000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.4199983700000000, 0.7855194700000000, 0.1777216200000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.9199983700000000, 0.2144805300000000, 0.3222783800000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.0800016300000000, 0.7855194700000000, 0.3222783800000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.5800016300000000, 0.2144805300000000, 0.1777216200000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.3300016300000000, 0.9644805300000000, 0.0722783800000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.6699983700000000, 0.0355194700000000, 0.0722783800000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.1699983700000000, 0.9644805300000000, 0.4277216200000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.8300016300000000, 0.0355194700000000, 0.4277216200000000 ]
mass: 1.007940
- symbol: N # 33
coordinates: [ 0.2545718800000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 34
coordinates: [ 0.9954281200000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 35
coordinates: [ 0.7454281200000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 36
coordinates: [ 0.5045718800000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 37
coordinates: [ 0.2545718800000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 38
coordinates: [ 0.9954281200000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 39
coordinates: [ 0.7454281200000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 40
coordinates: [ 0.5045718800000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 41
coordinates: [ 0.7545718800000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 42
coordinates: [ 0.4954281200000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 43
coordinates: [ 0.2454281200000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 44
coordinates: [ 0.0045718800000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 45
coordinates: [ 0.7545718800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 46
coordinates: [ 0.4954281200000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 47
coordinates: [ 0.2454281200000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 48
coordinates: [ 0.0045718800000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: Na # 49
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.1026527800000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.3973472200000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1473472200000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3526527800000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.6026527800000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.8973472200000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6473472200000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8526527800000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.6026527800000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.8973472200000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6473472200000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8526527800000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.1026527800000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.3973472200000000 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1473472200000000 ]
mass: 22.989769
- symbol: Na # 64
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3526527800000000 ]
mass: 22.989769
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.