mp-17951-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1741699700000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.3821932399999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.8040543099999997 ] # c
points:
- symbol: F # 1
coordinates: [ 0.7163104700000000, 0.1012633000000000, 0.4630439500000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.2163104700000000, 0.3987367000000000, 0.5369560500000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.2836895300000000, 0.3987367000000000, 0.9630439500000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.7836895300000000, 0.1012633000000000, 0.0369560500000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.7836895300000000, 0.3987367000000000, 0.5369560500000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.2836895300000000, 0.1012633000000000, 0.4630439500000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.2163104700000000, 0.1012633000000000, 0.0369560500000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.7163104700000000, 0.3987367000000000, 0.9630439500000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.5000000000000000, 0.0252944700000000, 0.6455139200000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.0000000000000000, 0.4747055300000000, 0.3544860800000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.5000000000000000, 0.4747055300000000, 0.1455139200000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.0000000000000000, 0.0252944700000000, 0.8544860800000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.0000000000000000, 0.2428430400000000, 0.6500876200000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5000000000000000, 0.2571569600000000, 0.3499123800000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.7500000000000000, 0.3868138300000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.2500000000000000, 0.1131861700000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.7500000000000000, 0.1131861700000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.2500000000000000, 0.3868138300000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.5000000000000000, 0.2428430400000000, 0.8499123800000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.0000000000000000, 0.2571569600000000, 0.1500876200000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.2163104700000000, 0.6012632999999999, 0.4630439500000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.7163104700000000, 0.8987367000000001, 0.5369560500000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7836895300000000, 0.8987367000000001, 0.9630439500000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.2836895300000000, 0.6012632999999999, 0.0369560500000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.2836895300000000, 0.8987367000000001, 0.5369560500000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.7836895300000000, 0.6012632999999999, 0.4630439500000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.7163104700000000, 0.6012632999999999, 0.0369560500000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.2163104700000000, 0.8987367000000001, 0.9630439500000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.0000000000000000, 0.5252944700000000, 0.6455139200000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.5000000000000000, 0.9747055300000000, 0.3544860800000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.0000000000000000, 0.9747055300000000, 0.1455139200000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.5000000000000000, 0.5252944700000000, 0.8544860800000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.5000000000000000, 0.7428430400000000, 0.6500876200000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.0000000000000000, 0.7571569600000000, 0.3499123800000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.2500000000000000, 0.8868138300000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.7500000000000000, 0.6131861700000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.2500000000000000, 0.6131861700000000, 0.2500000000000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.7500000000000000, 0.8868138300000000, 0.7500000000000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.0000000000000000, 0.7428430400000000, 0.8499123800000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.5000000000000000, 0.7571569600000000, 0.1500876200000000 ]
mass: 18.998403
- symbol: Zn # 41
coordinates: [ 0.0000000000000000, 0.3773788200000000, 0.6548916000000000 ]
mass: 65.409000
- symbol: Zn # 42
coordinates: [ 0.5000000000000000, 0.1226211800000000, 0.3451084000000000 ]
mass: 65.409000
- symbol: Zn # 43
coordinates: [ 0.0000000000000000, 0.1226211800000000, 0.1548916000000000 ]
mass: 65.409000
- symbol: Zn # 44
coordinates: [ 0.5000000000000000, 0.3773788200000000, 0.8451084000000000 ]
mass: 65.409000
- symbol: Zn # 45
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.5000000000000000, 0.8773788200000000, 0.6548916000000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.0000000000000000, 0.6226211800000000, 0.3451084000000000 ]
mass: 65.409000
- symbol: Zn # 49
coordinates: [ 0.5000000000000000, 0.6226211800000000, 0.1548916000000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.0000000000000000, 0.8773788200000000, 0.8451084000000000 ]
mass: 65.409000
- symbol: Zn # 51
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 52
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Cs # 53
coordinates: [ 0.5000000000000000, 0.2433355900000000, 0.6108427200000000 ]
mass: 132.905452
- symbol: Cs # 54
coordinates: [ 0.0000000000000000, 0.2566644100000000, 0.3891572800000000 ]
mass: 132.905452
- symbol: Cs # 55
coordinates: [ 0.5000000000000000, 0.2566644100000000, 0.1108427200000000 ]
mass: 132.905452
- symbol: Cs # 56
coordinates: [ 0.0000000000000000, 0.2433355900000000, 0.8891572800000000 ]
mass: 132.905452
- symbol: Cs # 57
coordinates: [ 0.0000000000000000, 0.0422577300000000, 0.6386784000000000 ]
mass: 132.905452
- symbol: Cs # 58
coordinates: [ 0.5000000000000000, 0.4577422700000000, 0.3613216000000000 ]
mass: 132.905452
- symbol: Cs # 59
coordinates: [ 0.0000000000000000, 0.4577422700000000, 0.1386784000000000 ]
mass: 132.905452
- symbol: Cs # 60
coordinates: [ 0.5000000000000000, 0.0422577300000000, 0.8613216000000000 ]
mass: 132.905452
- symbol: Cs # 61
coordinates: [ 0.0000000000000000, 0.7433355900000000, 0.6108427200000000 ]
mass: 132.905452
- symbol: Cs # 62
coordinates: [ 0.5000000000000000, 0.7566644100000000, 0.3891572800000000 ]
mass: 132.905452
- symbol: Cs # 63
coordinates: [ 0.0000000000000000, 0.7566644100000000, 0.1108427200000000 ]
mass: 132.905452
- symbol: Cs # 64
coordinates: [ 0.5000000000000000, 0.7433355900000000, 0.8891572800000000 ]
mass: 132.905452
- symbol: Cs # 65
coordinates: [ 0.5000000000000000, 0.5422577300000000, 0.6386784000000000 ]
mass: 132.905452
- symbol: Cs # 66
coordinates: [ 0.0000000000000000, 0.9577422700000000, 0.3613216000000000 ]
mass: 132.905452
- symbol: Cs # 67
coordinates: [ 0.5000000000000000, 0.9577422700000000, 0.1386784000000000 ]
mass: 132.905452
- symbol: Cs # 68
coordinates: [ 0.0000000000000000, 0.5422577300000000, 0.8613216000000000 ]
mass: 132.905452
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
- 67
- 68
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.