mp-4350-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.4303785999999992, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.1768202500000005, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.0445979300000001 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9434947600000000, 0.8457830200000001, 0.7405092900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5565052400000000, 0.1542169800000000, 0.2405092900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4434947600000000, 0.6542169799999999, 0.7594907100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0565052400000000, 0.3457830200000000, 0.2594907100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0565052400000000, 0.1542169800000000, 0.2594907100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4434947600000000, 0.8457830200000001, 0.7594907100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.5565052400000000, 0.3457830200000000, 0.2405092900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9434947600000000, 0.6542169799999999, 0.7405092900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8418345500000000, 0.2500000000000000, 0.4367144900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6581654500000000, 0.7500000000000000, 0.9367144900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3418345500000000, 0.2500000000000000, 0.0632855100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.1581654500000000, 0.7500000000000000, 0.5632855100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8830695700000000, 0.9263430000000000, 0.0858148800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6169304300000000, 0.0736570000000000, 0.5858148800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3830695700000000, 0.5736570000000000, 0.4141851200000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1169304300000000, 0.4263430000000000, 0.9141851200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2040205300000000, 0.5998980900000001, 0.0332793600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2959794700000000, 0.4001019100000000, 0.5332793600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7040205300000000, 0.9001019099999999, 0.4667206400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7959794700000000, 0.0998980900000000, 0.9667206400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7959794700000000, 0.4001019100000000, 0.9667206400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7040205300000000, 0.5998980900000001, 0.4667206400000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2959794700000000, 0.0998980900000000, 0.5332793600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2040205300000000, 0.9001019099999999, 0.0332793600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0745014500000000, 0.5401951100000000, 0.3535226900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4254985500000000, 0.4598048900000000, 0.8535226900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5745014500000000, 0.9598048900000000, 0.1464773100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9254985500000000, 0.0401951100000000, 0.6464773100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9254985500000000, 0.4598048900000000, 0.6464773100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5745014500000000, 0.5401951100000000, 0.1464773100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4254985500000000, 0.0401951100000000, 0.8535226900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0745014500000000, 0.9598048900000000, 0.3535226900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8830695700000000, 0.5736570000000000, 0.0858148800000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.6169304300000000, 0.4263430000000000, 0.5858148800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3830695700000000, 0.9263430000000000, 0.4141851200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1169304300000000, 0.0736570000000000, 0.9141851200000000 ]
mass: 15.999400
- symbol: Se # 37
coordinates: [ 0.0470041900000000, 0.8739358100000000, 0.1800795000000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.4529958100000000, 0.1260641900000000, 0.6800794999999999 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.5470041900000000, 0.6260641900000000, 0.3199205000000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.9529958100000000, 0.3739358100000000, 0.8199205000000001 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.9560482600000000, 0.7500000000000000, 0.5901677900000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.5439517400000000, 0.2500000000000000, 0.0901677900000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.4560482600000000, 0.7500000000000000, 0.9098322100000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.0439517400000000, 0.2500000000000000, 0.4098322100000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.9529958100000000, 0.1260641900000000, 0.8199205000000001 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.5470041900000000, 0.8739358100000000, 0.3199205000000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.4529958100000000, 0.3739358100000000, 0.6800794999999999 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.0470041900000000, 0.6260641900000000, 0.1800795000000000 ]
mass: 78.960000
- symbol: La # 49
coordinates: [ 0.3016707100000000, 0.0631807700000000, 0.1819280200000000 ]
mass: 138.905470
- symbol: La # 50
coordinates: [ 0.1983292900000000, 0.9368192300000000, 0.6819280200000000 ]
mass: 138.905470
- symbol: La # 51
coordinates: [ 0.8016707100000000, 0.4368192300000000, 0.3180719800000000 ]
mass: 138.905470
- symbol: La # 52
coordinates: [ 0.6983292900000000, 0.5631807700000000, 0.8180719800000000 ]
mass: 138.905470
- symbol: La # 53
coordinates: [ 0.6983292900000000, 0.9368192300000000, 0.8180719800000000 ]
mass: 138.905470
- symbol: La # 54
coordinates: [ 0.8016707100000000, 0.0631807700000000, 0.3180719800000000 ]
mass: 138.905470
- symbol: La # 55
coordinates: [ 0.1983292900000000, 0.5631807700000000, 0.6819280200000000 ]
mass: 138.905470
- symbol: La # 56
coordinates: [ 0.3016707100000000, 0.4368192300000000, 0.1819280200000000 ]
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
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.