mp-5477-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.2998800499999996, 0.0000000000000000, -0.0124603900000000 ] # a
- [ 0.0000000000000000, 10.2226914699999991, 0.0000000000000000 ] # b
- [ -2.8719872600000000, 0.0000000000000000, 9.6234426699999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5000000000000000, 0.4049963000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5000000000000000, 0.5950037000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6331161199999999, 0.6707061600000001, 0.6178633500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3668838800000000, 0.6707061600000001, 0.8821366500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7020918200000000, 0.8924822500000000, 0.1037507300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2979081800000000, 0.8924822500000000, 0.3962492700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2979081800000000, 0.1075177500000000, 0.8962492700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7020918200000000, 0.1075177500000000, 0.6037507300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3668838800000000, 0.3292938400000000, 0.3821366500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6331161199999999, 0.3292938400000000, 0.1178633500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.9049963000000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.0950037000000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1331161200000000, 0.1707061600000000, 0.6178633500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8668838800000001, 0.1707061600000000, 0.8821366500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2020918200000000, 0.3924822500000000, 0.1037507300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7979081800000000, 0.3924822500000000, 0.3962492700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7979081800000000, 0.6075177500000000, 0.8962492700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2020918200000000, 0.6075177500000000, 0.6037507300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8668838800000001, 0.8292938399999999, 0.3821366500000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1331161200000000, 0.8292938399999999, 0.1178633500000000 ]
mass: 15.999400
- symbol: Na # 21
coordinates: [ 0.1647348000000000, 0.1579762700000000, 0.0780389700000000 ]
mass: 22.989769
- symbol: Na # 22
coordinates: [ 0.8352652000000000, 0.1579762700000000, 0.4219610300000000 ]
mass: 22.989769
- symbol: Na # 23
coordinates: [ 0.3292735200000000, 0.8853380000000000, 0.9495426400000000 ]
mass: 22.989769
- symbol: Na # 24
coordinates: [ 0.6707264800000000, 0.8853380000000000, 0.5504573600000000 ]
mass: 22.989769
- symbol: Na # 25
coordinates: [ 0.6707264800000000, 0.1146620000000000, 0.0504573600000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.3292735200000000, 0.1146620000000000, 0.4495426400000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.5000000000000000, 0.8326108400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.5000000000000000, 0.1673891600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.1647348000000000, 0.8420237300000000, 0.5780389700000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.8352652000000000, 0.8420237300000000, 0.9219610300000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.6647348000000000, 0.6579762700000000, 0.0780389700000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.3352652000000000, 0.6579762700000000, 0.4219610300000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.8292735200000000, 0.3853380000000000, 0.9495426400000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.1707264800000000, 0.3853380000000000, 0.5504573600000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.1707264800000000, 0.6146620000000000, 0.0504573600000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.8292735200000000, 0.6146620000000000, 0.4495426400000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.3326108400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0000000000000000, 0.6673891600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.6647348000000000, 0.3420237300000000, 0.5780389700000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.3352652000000000, 0.3420237300000000, 0.9219610300000000 ]
mass: 22.989769
- symbol: Nb # 41
coordinates: [ 0.5000000000000000, 0.4082081400000000, 0.2500000000000000 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.5000000000000000, 0.5917918599999999, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 43
coordinates: [ 0.0000000000000000, 0.9082081400000001, 0.2500000000000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.0000000000000000, 0.0917918600000000, 0.7500000000000000 ]
mass: 92.906380
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
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.