mp-23436-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.5756785999999998, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -6.7878392999999999, 11.7568825399999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 17.1355825999999993 ] # c
points:
- symbol: Br # 1
coordinates: [ 0.5021135100000000, 0.3625204500000000, 0.4352625300000000 ]
mass: 79.904000
- symbol: Br # 2
coordinates: [ 0.6374795500000000, 0.1395930400000000, 0.4352625300000000 ]
mass: 79.904000
- symbol: Br # 3
coordinates: [ 0.8604069600000001, 0.4978864900000000, 0.4352625300000000 ]
mass: 79.904000
- symbol: Br # 4
coordinates: [ 0.1645531600000000, 0.1937402900000000, 0.3980708100000000 ]
mass: 79.904000
- symbol: Br # 5
coordinates: [ 0.8062597100000000, 0.9708128800000000, 0.3980708100000000 ]
mass: 79.904000
- symbol: Br # 6
coordinates: [ 0.0291871200000000, 0.8354468400000000, 0.3980708100000000 ]
mass: 79.904000
- symbol: Br # 7
coordinates: [ 0.4978864900000000, 0.6374795500000000, 0.5647374700000000 ]
mass: 79.904000
- symbol: Br # 8
coordinates: [ 0.3625204500000000, 0.8604069600000001, 0.5647374700000000 ]
mass: 79.904000
- symbol: Br # 9
coordinates: [ 0.1395930400000000, 0.5021135100000000, 0.5647374700000000 ]
mass: 79.904000
- symbol: Br # 10
coordinates: [ 0.8354468400000000, 0.8062597100000000, 0.6019291900000000 ]
mass: 79.904000
- symbol: Br # 11
coordinates: [ 0.9708128800000000, 0.1645531600000000, 0.6019291900000000 ]
mass: 79.904000
- symbol: Br # 12
coordinates: [ 0.1937402900000000, 0.0291871200000000, 0.6019291900000000 ]
mass: 79.904000
- symbol: Br # 13
coordinates: [ 0.1687801700000000, 0.6958537900000000, 0.7685958600000000 ]
mass: 79.904000
- symbol: Br # 14
coordinates: [ 0.3041462100000000, 0.4729263800000000, 0.7685958600000000 ]
mass: 79.904000
- symbol: Br # 15
coordinates: [ 0.5270736200000000, 0.8312198300000000, 0.7685958600000000 ]
mass: 79.904000
- symbol: Br # 16
coordinates: [ 0.8312198300000000, 0.5270736200000000, 0.7314041400000000 ]
mass: 79.904000
- symbol: Br # 17
coordinates: [ 0.4729263800000000, 0.3041462100000000, 0.7314041400000000 ]
mass: 79.904000
- symbol: Br # 18
coordinates: [ 0.6958537900000000, 0.1687801700000000, 0.7314041400000000 ]
mass: 79.904000
- symbol: Br # 19
coordinates: [ 0.1645531600000000, 0.9708128800000000, 0.8980708100000000 ]
mass: 79.904000
- symbol: Br # 20
coordinates: [ 0.0291871200000000, 0.1937402900000000, 0.8980708100000000 ]
mass: 79.904000
- symbol: Br # 21
coordinates: [ 0.8062597100000000, 0.8354468400000000, 0.8980708100000000 ]
mass: 79.904000
- symbol: Br # 22
coordinates: [ 0.5021135100000000, 0.1395930400000000, 0.9352625300000000 ]
mass: 79.904000
- symbol: Br # 23
coordinates: [ 0.6374795500000000, 0.4978864900000000, 0.9352625300000000 ]
mass: 79.904000
- symbol: Br # 24
coordinates: [ 0.8604069600000001, 0.3625204500000000, 0.9352625300000000 ]
mass: 79.904000
- symbol: Br # 25
coordinates: [ 0.8354468400000000, 0.0291871200000000, 0.1019291900000000 ]
mass: 79.904000
- symbol: Br # 26
coordinates: [ 0.9708128800000000, 0.8062597100000000, 0.1019291900000000 ]
mass: 79.904000
- symbol: Br # 27
coordinates: [ 0.1937402900000000, 0.1645531600000000, 0.1019291900000000 ]
mass: 79.904000
- symbol: Br # 28
coordinates: [ 0.4978864900000000, 0.8604069600000001, 0.0647374700000000 ]
mass: 79.904000
- symbol: Br # 29
coordinates: [ 0.1395930400000000, 0.6374795500000000, 0.0647374700000000 ]
mass: 79.904000
- symbol: Br # 30
coordinates: [ 0.3625204500000000, 0.5021135100000000, 0.0647374700000000 ]
mass: 79.904000
- symbol: Br # 31
coordinates: [ 0.8312198300000000, 0.3041462100000000, 0.2314041400000000 ]
mass: 79.904000
- symbol: Br # 32
coordinates: [ 0.6958537900000000, 0.5270736200000000, 0.2314041400000000 ]
mass: 79.904000
- symbol: Br # 33
coordinates: [ 0.4729263800000000, 0.1687801700000000, 0.2314041400000000 ]
mass: 79.904000
- symbol: Br # 34
coordinates: [ 0.1687801700000000, 0.4729263800000000, 0.2685958600000000 ]
mass: 79.904000
- symbol: Br # 35
coordinates: [ 0.3041462100000000, 0.8312198300000000, 0.2685958600000000 ]
mass: 79.904000
- symbol: Br # 36
coordinates: [ 0.5270736200000000, 0.6958537900000000, 0.2685958600000000 ]
mass: 79.904000
- symbol: Cs # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 39
coordinates: [ 0.6666666700000000, 0.9562702700000000, 0.5833333300000000 ]
mass: 132.905452
- symbol: Cs # 40
coordinates: [ 0.0437297300000000, 0.7103963900000000, 0.5833333300000000 ]
mass: 132.905452
- symbol: Cs # 41
coordinates: [ 0.2896036100000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 132.905452
- symbol: Cs # 42
coordinates: [ 0.3333333300000000, 0.0437297300000000, 0.4166666700000000 ]
mass: 132.905452
- symbol: Cs # 43
coordinates: [ 0.9562702700000000, 0.2896036100000000, 0.4166666700000000 ]
mass: 132.905452
- symbol: Cs # 44
coordinates: [ 0.7103963900000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 132.905452
- symbol: Cs # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 132.905452
- symbol: Cs # 46
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 132.905452
- symbol: Cs # 47
coordinates: [ 0.3333333300000000, 0.2896036100000000, 0.9166666700000000 ]
mass: 132.905452
- symbol: Cs # 48
coordinates: [ 0.7103963900000000, 0.0437297300000000, 0.9166666700000000 ]
mass: 132.905452
- symbol: Cs # 49
coordinates: [ 0.9562702700000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 132.905452
- symbol: Cs # 50
coordinates: [ 0.0000000000000000, 0.3770630600000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 51
coordinates: [ 0.6229369400000000, 0.6229369400000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 52
coordinates: [ 0.3770630600000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 132.905452
- symbol: Cs # 53
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 132.905452
- symbol: Cs # 54
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 132.905452
- symbol: Cs # 55
coordinates: [ 0.0000000000000000, 0.6229369400000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 56
coordinates: [ 0.3770630600000000, 0.3770630600000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 57
coordinates: [ 0.6229369400000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 132.905452
- symbol: Cs # 58
coordinates: [ 0.6666666700000000, 0.7103963900000000, 0.0833333300000000 ]
mass: 132.905452
- symbol: Cs # 59
coordinates: [ 0.2896036100000000, 0.9562702700000000, 0.0833333300000000 ]
mass: 132.905452
- symbol: Cs # 60
coordinates: [ 0.0437297300000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 132.905452
- symbol: Pb # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 207.200000
- symbol: Pb # 62
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 207.200000
- symbol: Pb # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 207.200000
- symbol: Pb # 64
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 207.200000
- symbol: Pb # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 207.200000
- symbol: Pb # 66
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 207.200000
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
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
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.