mp-5141-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1194677400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.1633069099999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.6248452400000009 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0941203100000000, 0.3493275700000000, 0.6769685800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4058796900000000, 0.3493275700000000, 0.8230314200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1558796900000000, 0.0993275700000000, 0.4269685800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6558796900000000, 0.4006724300000000, 0.5730314200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8441203100000000, 0.0993275700000000, 0.5730314200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9058796900000000, 0.6506724300000000, 0.6769685800000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5941203100000000, 0.6506724300000000, 0.8230314200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3441203100000000, 0.4006724300000000, 0.4269685800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0941203100000000, 0.8493275700000000, 0.1769685800000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4058796900000000, 0.8493275700000000, 0.3230314200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1558796900000000, 0.5993275700000000, 0.9269685800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6558796900000000, 0.9006724300000000, 0.0730314200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8441203100000000, 0.5993275700000000, 0.0730314200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.9058796900000000, 0.1506724300000000, 0.1769685800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.5941203100000000, 0.1506724300000000, 0.3230314200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3441203100000000, 0.9006724300000000, 0.9269685800000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5941203100000000, 0.3493275700000000, 0.1769685800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9058796900000000, 0.3493275700000000, 0.3230314200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6558796900000000, 0.0993275700000000, 0.9269685800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1558796900000000, 0.4006724300000000, 0.0730314200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3441203100000000, 0.0993275700000000, 0.0730314200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4058796900000000, 0.6506724300000000, 0.1769685800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0941203100000000, 0.6506724300000000, 0.3230314200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8441203100000000, 0.4006724300000000, 0.9269685800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5941203100000000, 0.8493275700000000, 0.6769685800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9058796900000000, 0.8493275700000000, 0.8230314200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6558796900000000, 0.5993275700000000, 0.4269685800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1558796900000000, 0.9006724300000000, 0.5730314200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3441203100000000, 0.5993275700000000, 0.5730314200000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4058796900000000, 0.1506724300000000, 0.6769685800000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0941203100000000, 0.1506724300000000, 0.8230314200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8441203100000000, 0.9006724300000000, 0.4269685800000000 ]
mass: 15.999400
- symbol: Na # 33
coordinates: [ 0.0000000000000000, 0.6850306200000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.7500000000000000, 0.4350306200000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.0000000000000000, 0.3149693800000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.7500000000000000, 0.0649693800000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.1850306200000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.7500000000000000, 0.9350306200000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.0000000000000000, 0.8149693800000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.7500000000000000, 0.5649693800000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.5000000000000000, 0.6850306200000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.2500000000000000, 0.4350306200000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.5000000000000000, 0.3149693800000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.2500000000000000, 0.0649693800000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.5000000000000000, 0.1850306200000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.2500000000000000, 0.9350306200000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.5000000000000000, 0.8149693800000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.2500000000000000, 0.5649693800000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Se # 49
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 51
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 52
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 53
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 54
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 55
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 56
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
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
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.