mp-6760-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.8633159799999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.4316579999999997, 7.6758568100000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.5932379399999999 ] # c
points:
- symbol: B # 1
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3225744100000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6774255900000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3225744100000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6774255900000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0000000000000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0000000000000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2114144600000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7885855400000000 ]
mass: 10.811000
- symbol: O # 9
coordinates: [ 0.1780999800000000, 0.5120052899999999, 0.3166691700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3339053000000000, 0.8219000200000000, 0.3166691700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5120052899999999, 0.1780999800000000, 0.6833308299999999 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8219000200000000, 0.3339053000000000, 0.6833308299999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4879947100000000, 0.6660947000000000, 0.3166691700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6660947000000000, 0.4879947100000000, 0.3166691700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4879947100000000, 0.6660947000000000, 0.6833308299999999 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3339053000000000, 0.8219000200000000, 0.6833308299999999 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1780999800000000, 0.5120052899999999, 0.6833308299999999 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7416750600000001, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0000000000000000, 0.7416750600000001, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2583249400000000, 0.2583249400000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8435353300000000, 0.8435353300000000, 0.7862427600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1564646700000000, 0.0000000000000000, 0.2137572400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.0000000000000000, 0.1564646700000000, 0.2137572400000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0000000000000000, 0.1564646700000000, 0.7862427600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1564646700000000, 0.0000000000000000, 0.7862427600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8435353300000000, 0.8435353300000000, 0.2137572400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8180896700000000, 0.4962687800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5037312200000000, 0.3218208900000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.6781791100000000, 0.1819103300000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1819103300000000, 0.6781791100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3218208900000000, 0.5037312200000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4962687800000000, 0.8180896700000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6660947000000000, 0.4879947100000000, 0.6833308299999999 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5120052899999999, 0.1780999800000000, 0.3166691700000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8219000200000000, 0.3339053000000000, 0.3166691700000000 ]
mass: 15.999400
- symbol: Na # 36
coordinates: [ 0.0000000000000000, 0.3336244800000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.3336244800000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.6663755200000000, 0.6663755200000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: La # 39
coordinates: [ 0.0000000000000000, 0.6514664999999999, 0.2339299200000000 ]
mass: 138.905470
- symbol: La # 40
coordinates: [ 0.3485335000000000, 0.3485335000000000, 0.7660700800000000 ]
mass: 138.905470
- symbol: La # 41
coordinates: [ 0.6514664999999999, 0.0000000000000000, 0.7660700800000000 ]
mass: 138.905470
- symbol: La # 42
coordinates: [ 0.6514664999999999, 0.0000000000000000, 0.2339299200000000 ]
mass: 138.905470
- symbol: La # 43
coordinates: [ 0.3485335000000000, 0.3485335000000000, 0.2339299200000000 ]
mass: 138.905470
- symbol: La # 44
coordinates: [ 0.0000000000000000, 0.6514664999999999, 0.7660700800000000 ]
mass: 138.905470
- symbol: La # 45
coordinates: [ 0.0000000000000000, 0.2822986100000000, 0.5000000000000000 ]
mass: 138.905470
- symbol: La # 46
coordinates: [ 0.2822986100000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 138.905470
- symbol: La # 47
coordinates: [ 0.7177013900000000, 0.7177013900000000, 0.5000000000000000 ]
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
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.