mp-6163-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.2025981699999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -3.1012990800000000, 5.3716075800000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 30.2496979900000014 ] # c
points:
- symbol: F # 1
coordinates: [ 0.1467274600000000, 0.2934549200000000, 0.0361892900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.1467274600000000, 0.8532725400000000, 0.0361892900000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.7065450800000000, 0.8532725400000000, 0.0361892900000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.9601215900000000, 0.4800608000000000, 0.2971440400000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.5199392000000000, 0.0398784100000000, 0.2971440400000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.5199392000000000, 0.4800608000000000, 0.2971440400000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.1903246800000000, 0.3806493400000000, 0.2045592200000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.1903246800000000, 0.8096753200000000, 0.2045592200000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.4763419900000000, 0.5236580100000000, 0.1287741100000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.4763419900000000, 0.9526839900000000, 0.1287741100000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.0473160100000000, 0.5236580100000000, 0.1287741100000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.6193506600000001, 0.8096753200000000, 0.2045592200000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.8133941300000000, 0.6267882500000000, 0.3695226300000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.8133941300000000, 0.1866058700000000, 0.3695226300000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.3732117500000000, 0.1866058700000000, 0.3695226300000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.6267882500000000, 0.8133941300000000, 0.6304773700000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.1866058700000000, 0.3732117500000000, 0.6304773700000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.1866058700000000, 0.8133941300000000, 0.6304773700000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.8569913400000000, 0.7139826800000000, 0.5378925600000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.8569913400000000, 0.1430086600000000, 0.5378925600000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.1430086600000000, 0.8569913400000000, 0.4621074400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.1430086600000000, 0.2860173200000000, 0.4621074400000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.7139826800000000, 0.8569913400000000, 0.4621074400000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.2860173200000000, 0.1430086600000000, 0.5378925600000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.4800608000000000, 0.9601215900000000, 0.7028559599999999 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.4800608000000000, 0.5199392000000000, 0.7028559599999999 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.0398784100000000, 0.5199392000000000, 0.7028559599999999 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.2934549200000000, 0.1467274600000000, 0.9638107100000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.8532725400000000, 0.7065450800000000, 0.9638107100000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.8532725400000000, 0.1467274600000000, 0.9638107100000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.5236580100000000, 0.0473160100000000, 0.8712258899999999 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.5236580100000000, 0.4763419900000000, 0.8712258899999999 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.8096753200000000, 0.1903246800000000, 0.7954407800000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.8096753200000000, 0.6193506600000001, 0.7954407800000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.3806493400000000, 0.1903246800000000, 0.7954407800000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.9526839900000000, 0.4763419900000000, 0.8712258899999999 ]
mass: 18.998403
- symbol: Na # 37
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.0699123700000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.2634209600000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4032457100000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5967542900000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.7365790400000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.9300876300000001 ]
mass: 22.989769
- symbol: Ga # 43
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 69.723000
- symbol: Ga # 44
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 69.723000
- symbol: Ga # 45
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 69.723000
- symbol: Ga # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 69.723000
- symbol: Ga # 47
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 69.723000
- symbol: Ga # 48
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 69.723000
- symbol: Cs # 49
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0513822500000000 ]
mass: 132.905452
- symbol: Cs # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2819510800000000 ]
mass: 132.905452
- symbol: Cs # 51
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2054632900000000 ]
mass: 132.905452
- symbol: Cs # 52
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1278700400000000 ]
mass: 132.905452
- symbol: Cs # 53
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.3847155900000000 ]
mass: 132.905452
- symbol: Cs # 54
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6152844100000000 ]
mass: 132.905452
- symbol: Cs # 55
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.5387966199999999 ]
mass: 132.905452
- symbol: Cs # 56
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.4612033800000000 ]
mass: 132.905452
- symbol: Cs # 57
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7180489200000000 ]
mass: 132.905452
- symbol: Cs # 58
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9486177500000000 ]
mass: 132.905452
- symbol: Cs # 59
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8721299600000000 ]
mass: 132.905452
- symbol: Cs # 60
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7945367100000000 ]
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
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.