mp-3249-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.5354489400000002, 0.0000000500000000, 0.0000000000000000 ] # a
- [ -2.7677245099999999, 4.7938393799999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 25.9394353399999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4356346000000000, 0.0085699800000000, 0.1226402300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.9914300200000000, 0.4270646200000000, 0.1226402300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5729353800000000, 0.5643654000000000, 0.1226402300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2310320600000000, 0.3247633500000000, 0.2106931100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6752366500000000, 0.9062687200000000, 0.2106931100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0937312800000000, 0.7689679400000000, 0.2106931100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4394039400000000, 0.9999284500000000, 0.2918887900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1061421700000000, 0.7727372700000000, 0.0414445500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6665951200000000, 0.8938578300000000, 0.0414445500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2272627300000000, 0.3334048800000000, 0.0414445500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5605245000000000, 0.5605960600000000, 0.2918887900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000715500000000, 0.4394755000000000, 0.2918887900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1023012700000000, 0.3419033200000000, 0.4559735600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6580966800000000, 0.7603979500000000, 0.4559735600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2396020500000000, 0.8976987300000000, 0.4559735600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8976987300000000, 0.6580966800000000, 0.5440264400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3419033200000000, 0.2396020500000000, 0.5440264400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7603979500000000, 0.1023012700000000, 0.5440264400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1060706100000000, 0.3332617800000000, 0.6252221200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7728088300000000, 0.1060706100000000, 0.3747778800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3332617800000000, 0.2271911700000000, 0.3747778800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8939293900000000, 0.6667382200000000, 0.3747778800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2271911700000000, 0.8939293900000000, 0.6252221200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6667382200000000, 0.7728088300000000, 0.6252221200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7689679400000000, 0.6752366500000000, 0.7893068900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3247633500000000, 0.0937312800000000, 0.7893068900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9062687200000000, 0.2310320600000000, 0.7893068900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5643654000000000, 0.9914300200000000, 0.8773597700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0085699800000000, 0.5729353800000000, 0.8773597700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4270646200000000, 0.4356346000000000, 0.8773597700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7727372700000000, 0.6665951200000000, 0.9585554500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4394755000000000, 0.4394039400000000, 0.7081112100000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9999284500000000, 0.5605245000000000, 0.7081112100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5605960600000000, 0.0000715500000000, 0.7081112100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8938578300000000, 0.2272627300000000, 0.9585554500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3334048800000000, 0.1061421700000000, 0.9585554500000000 ]
mass: 15.999400
- symbol: Ti # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 47.867000
- symbol: Ti # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0913984700000000 ]
mass: 47.867000
- symbol: Ti # 39
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2419348600000000 ]
mass: 47.867000
- symbol: Ti # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 47.867000
- symbol: Ti # 41
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4247318100000000 ]
mass: 47.867000
- symbol: Ti # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5752681900000000 ]
mass: 47.867000
- symbol: Ti # 43
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 47.867000
- symbol: Ti # 44
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7580651400000000 ]
mass: 47.867000
- symbol: Ti # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9086015300000000 ]
mass: 47.867000
- symbol: La # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1340527600000000 ]
mass: 138.905470
- symbol: La # 47
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.1992805700000000 ]
mass: 138.905470
- symbol: La # 48
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2874026300000000 ]
mass: 138.905470
- symbol: La # 49
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0459307100000000 ]
mass: 138.905470
- symbol: La # 50
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4673861000000000 ]
mass: 138.905470
- symbol: La # 51
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5326139000000000 ]
mass: 138.905470
- symbol: La # 52
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6207359600000000 ]
mass: 138.905470
- symbol: La # 53
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3792640400000000 ]
mass: 138.905470
- symbol: La # 54
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.8007194300000000 ]
mass: 138.905470
- symbol: La # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8659472400000000 ]
mass: 138.905470
- symbol: La # 56
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9540692900000000 ]
mass: 138.905470
- symbol: La # 57
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7125973700000000 ]
mass: 138.905470
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
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.