mp-2994-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.2109328799999997, 0.0000000100000000, 0.0000000000000000 ] # a
- [ -6.1054664499999998, 10.5749780700000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 14.9830141900000005 ] # c
points:
- symbol: Co # 1
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2447371100000000 ]
mass: 58.933195
- symbol: Co # 2
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7552628900000000 ]
mass: 58.933195
- symbol: Co # 3
coordinates: [ 0.6682033200000000, 0.8330911300000000, 0.5812151400000000 ]
mass: 58.933195
- symbol: Co # 4
coordinates: [ 0.1669088700000000, 0.8351122000000000, 0.5812151400000000 ]
mass: 58.933195
- symbol: Co # 5
coordinates: [ 0.1648878000000000, 0.3317966800000000, 0.5812151400000000 ]
mass: 58.933195
- symbol: Co # 6
coordinates: [ 0.3317966800000000, 0.1669088700000000, 0.4187848600000000 ]
mass: 58.933195
- symbol: Co # 7
coordinates: [ 0.8330911300000000, 0.1648878000000000, 0.4187848600000000 ]
mass: 58.933195
- symbol: Co # 8
coordinates: [ 0.8351122000000000, 0.6682033200000000, 0.4187848600000000 ]
mass: 58.933195
- symbol: Co # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5780704400000000 ]
mass: 58.933195
- symbol: Co # 10
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0885962200000000 ]
mass: 58.933195
- symbol: Co # 11
coordinates: [ 0.3348699900000000, 0.1664244600000000, 0.9145484699999999 ]
mass: 58.933195
- symbol: Co # 12
coordinates: [ 0.8335755400000000, 0.1684455400000000, 0.9145484699999999 ]
mass: 58.933195
- symbol: Co # 13
coordinates: [ 0.8315544600000000, 0.6651300100000000, 0.9145484699999999 ]
mass: 58.933195
- symbol: Co # 14
coordinates: [ 0.9984633400000000, 0.5002422000000000, 0.7521181900000000 ]
mass: 58.933195
- symbol: Co # 15
coordinates: [ 0.4997578000000000, 0.4982211300000000, 0.7521181900000000 ]
mass: 58.933195
- symbol: Co # 16
coordinates: [ 0.5017788700000000, 0.0015366600000000, 0.7521181900000000 ]
mass: 58.933195
- symbol: Co # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9114037800000000 ]
mass: 58.933195
- symbol: Co # 18
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4219295600000000 ]
mass: 58.933195
- symbol: Co # 19
coordinates: [ 0.0015366600000000, 0.4997578000000000, 0.2478818100000000 ]
mass: 58.933195
- symbol: Co # 20
coordinates: [ 0.5002422000000000, 0.5017788700000000, 0.2478818100000000 ]
mass: 58.933195
- symbol: Co # 21
coordinates: [ 0.4982211300000000, 0.9984633400000000, 0.2478818100000000 ]
mass: 58.933195
- symbol: Co # 22
coordinates: [ 0.6651300100000000, 0.8335755400000000, 0.0854515300000000 ]
mass: 58.933195
- symbol: Co # 23
coordinates: [ 0.1664244600000000, 0.8315544600000000, 0.0854515300000000 ]
mass: 58.933195
- symbol: Co # 24
coordinates: [ 0.1684455400000000, 0.3348699900000000, 0.0854515300000000 ]
mass: 58.933195
- symbol: Ge # 25
coordinates: [ 0.5018860000000001, 0.3265900000000000, 0.4943690700000000 ]
mass: 72.640000
- symbol: Ge # 26
coordinates: [ 0.6734100000000000, 0.1752960100000000, 0.4943690700000000 ]
mass: 72.640000
- symbol: Ge # 27
coordinates: [ 0.8247039900000001, 0.4981140000000000, 0.4943690700000000 ]
mass: 72.640000
- symbol: Ge # 28
coordinates: [ 0.4981140000000000, 0.6734100000000000, 0.5056309300000000 ]
mass: 72.640000
- symbol: Ge # 29
coordinates: [ 0.3265900000000000, 0.8247039900000001, 0.5056309300000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.1752960100000000, 0.5018860000000001, 0.5056309300000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.9503293600000000, 0.2189697300000000, 0.5503261300000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.7810302700000000, 0.7313596200000000, 0.5503261300000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.2686403800000000, 0.0496706400000000, 0.5503261300000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.0496706400000000, 0.7810302700000000, 0.4496738700000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.2189697300000000, 0.2686403800000000, 0.4496738700000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.7313596200000000, 0.9503293600000000, 0.4496738700000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.1685526700000000, 0.6599233300000000, 0.8277023999999999 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.3400766700000000, 0.5086293400000000, 0.8277023999999999 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.4913706600000000, 0.8314473300000000, 0.8277023999999999 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.1647806600000000, 0.0067433400000000, 0.8389642600000000 ]
mass: 72.640000
- symbol: Ge # 41
coordinates: [ 0.9932566600000000, 0.1580373300000000, 0.8389642600000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.8419626700000000, 0.8352193400000000, 0.8389642600000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.6169960200000000, 0.5523030700000000, 0.8836594600000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.4476969300000000, 0.0646929600000000, 0.8836594600000000 ]
mass: 72.640000
- symbol: Ge # 45
coordinates: [ 0.9353070400000000, 0.3830039800000000, 0.8836594600000000 ]
mass: 72.640000
- symbol: Ge # 46
coordinates: [ 0.7163373100000000, 0.1143636000000000, 0.7830072000000000 ]
mass: 72.640000
- symbol: Ge # 47
coordinates: [ 0.8856364000000000, 0.6019737100000000, 0.7830072000000000 ]
mass: 72.640000
- symbol: Ge # 48
coordinates: [ 0.3980262900000000, 0.2836626900000000, 0.7830072000000000 ]
mass: 72.640000
- symbol: Ge # 49
coordinates: [ 0.8352193400000000, 0.9932566600000000, 0.1610357400000000 ]
mass: 72.640000
- symbol: Ge # 50
coordinates: [ 0.0067433400000000, 0.8419626700000000, 0.1610357400000000 ]
mass: 72.640000
- symbol: Ge # 51
coordinates: [ 0.1580373300000000, 0.1647806600000000, 0.1610357400000000 ]
mass: 72.640000
- symbol: Ge # 52
coordinates: [ 0.8314473300000000, 0.3400766700000000, 0.1722976000000000 ]
mass: 72.640000
- symbol: Ge # 53
coordinates: [ 0.6599233300000000, 0.4913706600000000, 0.1722976000000000 ]
mass: 72.640000
- symbol: Ge # 54
coordinates: [ 0.5086293400000000, 0.1685526700000000, 0.1722976000000000 ]
mass: 72.640000
- symbol: Ge # 55
coordinates: [ 0.2836626900000000, 0.8856364000000000, 0.2169928000000000 ]
mass: 72.640000
- symbol: Ge # 56
coordinates: [ 0.1143636000000000, 0.3980262900000000, 0.2169928000000000 ]
mass: 72.640000
- symbol: Ge # 57
coordinates: [ 0.6019737100000000, 0.7163373100000000, 0.2169928000000000 ]
mass: 72.640000
- symbol: Ge # 58
coordinates: [ 0.3830039800000000, 0.4476969300000000, 0.1163405400000000 ]
mass: 72.640000
- symbol: Ge # 59
coordinates: [ 0.5523030700000000, 0.9353070400000000, 0.1163405400000000 ]
mass: 72.640000
- symbol: Ge # 60
coordinates: [ 0.0646929600000000, 0.6169960200000000, 0.1163405400000000 ]
mass: 72.640000
- symbol: Te # 61
coordinates: [ 0.2677899800000000, 0.8806841600000000, 0.7313504600000000 ]
mass: 127.600000
- symbol: Te # 62
coordinates: [ 0.1193158400000000, 0.3871058200000000, 0.7313504600000000 ]
mass: 127.600000
- symbol: Te # 63
coordinates: [ 0.6128941800000000, 0.7322100200000000, 0.7313504600000000 ]
mass: 127.600000
- symbol: Te # 64
coordinates: [ 0.7322100200000000, 0.1193158400000000, 0.2686495400000000 ]
mass: 127.600000
- symbol: Te # 65
coordinates: [ 0.8806841600000000, 0.6128941800000000, 0.2686495400000000 ]
mass: 127.600000
- symbol: Te # 66
coordinates: [ 0.3871058200000000, 0.2677899800000000, 0.2686495400000000 ]
mass: 127.600000
- symbol: Te # 67
coordinates: [ 0.8388099999999999, 0.0174274600000000, 0.6659300900000000 ]
mass: 127.600000
- symbol: Te # 68
coordinates: [ 0.9825725400000000, 0.8213825300000001, 0.6659300900000000 ]
mass: 127.600000
- symbol: Te # 69
coordinates: [ 0.1786174700000000, 0.1611900000000000, 0.6659300900000000 ]
mass: 127.600000
- symbol: Te # 70
coordinates: [ 0.1611900000000000, 0.9825725400000000, 0.3340699100000000 ]
mass: 127.600000
- symbol: Te # 71
coordinates: [ 0.0174274600000000, 0.1786174700000000, 0.3340699100000000 ]
mass: 127.600000
- symbol: Te # 72
coordinates: [ 0.8213825300000001, 0.8388099999999999, 0.3340699100000000 ]
mass: 127.600000
- symbol: Te # 73
coordinates: [ 0.9344566500000000, 0.2140174900000000, 0.0646838000000000 ]
mass: 127.600000
- symbol: Te # 74
coordinates: [ 0.7859825100000000, 0.7204391600000000, 0.0646838000000000 ]
mass: 127.600000
- symbol: Te # 75
coordinates: [ 0.2795608400000000, 0.0655433500000000, 0.0646838000000000 ]
mass: 127.600000
- symbol: Te # 76
coordinates: [ 0.3988766900000000, 0.4526491800000000, 0.6019828699999999 ]
mass: 127.600000
- symbol: Te # 77
coordinates: [ 0.5473508200000000, 0.9462275100000000, 0.6019828699999999 ]
mass: 127.600000
- symbol: Te # 78
coordinates: [ 0.0537724900000000, 0.6011233100000000, 0.6019828699999999 ]
mass: 127.600000
- symbol: Te # 79
coordinates: [ 0.5054766700000000, 0.3507607900000000, 0.9992634200000000 ]
mass: 127.600000
- symbol: Te # 80
coordinates: [ 0.6492392100000000, 0.1547158700000000, 0.9992634200000000 ]
mass: 127.600000
- symbol: Te # 81
coordinates: [ 0.8452841300000000, 0.4945233300000000, 0.9992634200000000 ]
mass: 127.600000
- symbol: Te # 82
coordinates: [ 0.8278566600000000, 0.3159058800000000, 0.6674032500000000 ]
mass: 127.600000
- symbol: Te # 83
coordinates: [ 0.6840941200000000, 0.5119508000000000, 0.6674032500000000 ]
mass: 127.600000
- symbol: Te # 84
coordinates: [ 0.4880492000000000, 0.1721433400000000, 0.6674032500000000 ]
mass: 127.600000
- symbol: Te # 85
coordinates: [ 0.6011233100000000, 0.5473508200000000, 0.3980171300000000 ]
mass: 127.600000
- symbol: Te # 86
coordinates: [ 0.4526491800000000, 0.0537724900000000, 0.3980171300000000 ]
mass: 127.600000
- symbol: Te # 87
coordinates: [ 0.9462275100000000, 0.3988766900000000, 0.3980171300000000 ]
mass: 127.600000
- symbol: Te # 88
coordinates: [ 0.0655433500000000, 0.7859825100000000, 0.9353162000000000 ]
mass: 127.600000
- symbol: Te # 89
coordinates: [ 0.2140174900000000, 0.2795608400000000, 0.9353162000000000 ]
mass: 127.600000
- symbol: Te # 90
coordinates: [ 0.7204391600000000, 0.9344566500000000, 0.9353162000000000 ]
mass: 127.600000
- symbol: Te # 91
coordinates: [ 0.1721433400000000, 0.6840941200000000, 0.3325967500000000 ]
mass: 127.600000
- symbol: Te # 92
coordinates: [ 0.3159058800000000, 0.4880492000000000, 0.3325967500000000 ]
mass: 127.600000
- symbol: Te # 93
coordinates: [ 0.5119508000000000, 0.8278566600000000, 0.3325967500000000 ]
mass: 127.600000
- symbol: Te # 94
coordinates: [ 0.4945233300000000, 0.6492392100000000, 0.0007365800000000 ]
mass: 127.600000
- symbol: Te # 95
coordinates: [ 0.3507607900000000, 0.8452841300000000, 0.0007365800000000 ]
mass: 127.600000
- symbol: Te # 96
coordinates: [ 0.1547158700000000, 0.5054766700000000, 0.0007365800000000 ]
mass: 127.600000
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
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.