mp-13995-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.5716240600000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.6961510400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.6239867599999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6463011900000000, 0.1059479000000000, 0.4170815200000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6463011900000000, 0.8940521000000000, 0.5829184800000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3536988100000000, 0.1059479000000000, 0.5829184800000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8536988100000000, 0.3940521000000000, 0.4170815200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6036988100000000, 0.1440521000000000, 0.8329184800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6036988100000000, 0.3559479000000000, 0.6670815200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3963011900000000, 0.8559479000000000, 0.8329184800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8963011900000000, 0.1440521000000000, 0.6670815200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6463011900000000, 0.6059479000000000, 0.9170815200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6463011900000000, 0.3940521000000000, 0.0829184800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3536988100000000, 0.6059479000000000, 0.0829184800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8536988100000000, 0.8940521000000000, 0.9170815200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6036988100000000, 0.6440521000000000, 0.3329184800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6036988100000000, 0.8559479000000000, 0.1670815200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3963011900000000, 0.3559479000000000, 0.3329184800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8963011900000000, 0.6440521000000000, 0.1670815200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.1463011900000000, 0.1059479000000000, 0.9170815200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1463011900000000, 0.8940521000000000, 0.0829184800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8536988100000000, 0.1059479000000000, 0.0829184800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3536988100000000, 0.3940521000000000, 0.9170815200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1036988100000000, 0.1440521000000000, 0.3329184800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1036988100000000, 0.3559479000000000, 0.1670815200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8963011900000000, 0.8559479000000000, 0.3329184800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3963011900000000, 0.1440521000000000, 0.1670815200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1463011900000000, 0.6059479000000000, 0.4170815200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1463011900000000, 0.3940521000000000, 0.5829184800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8536988100000000, 0.6059479000000000, 0.5829184800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3536988100000000, 0.8940521000000000, 0.4170815200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1036988100000000, 0.6440521000000000, 0.8329184800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1036988100000000, 0.8559479000000000, 0.6670815200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8963011900000000, 0.3559479000000000, 0.8329184800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3963011900000000, 0.6440521000000000, 0.6670815200000000 ]
mass: 15.999400
- symbol: Ge # 33
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 72.640000
- symbol: Hg # 41
coordinates: [ 0.5000000000000000, 0.3201269300000000, 0.5000000000000000 ]
mass: 200.590000
- symbol: Hg # 42
coordinates: [ 0.0000000000000000, 0.1798730700000000, 0.5000000000000000 ]
mass: 200.590000
- symbol: Hg # 43
coordinates: [ 0.7500000000000000, 0.9298730700000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 44
coordinates: [ 0.2500000000000000, 0.0701269300000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 45
coordinates: [ 0.5000000000000000, 0.8201269300000000, 0.0000000000000000 ]
mass: 200.590000
- symbol: Hg # 46
coordinates: [ 0.0000000000000000, 0.6798730700000000, 0.0000000000000000 ]
mass: 200.590000
- symbol: Hg # 47
coordinates: [ 0.7500000000000000, 0.4298730700000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 48
coordinates: [ 0.2500000000000000, 0.5701269300000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 49
coordinates: [ 0.0000000000000000, 0.3201269300000000, 0.0000000000000000 ]
mass: 200.590000
- symbol: Hg # 50
coordinates: [ 0.5000000000000000, 0.1798730700000000, 0.0000000000000000 ]
mass: 200.590000
- symbol: Hg # 51
coordinates: [ 0.2500000000000000, 0.9298730700000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 52
coordinates: [ 0.7500000000000000, 0.0701269300000000, 0.2500000000000000 ]
mass: 200.590000
- symbol: Hg # 53
coordinates: [ 0.0000000000000000, 0.8201269300000000, 0.5000000000000000 ]
mass: 200.590000
- symbol: Hg # 54
coordinates: [ 0.5000000000000000, 0.6798730700000000, 0.5000000000000000 ]
mass: 200.590000
- symbol: Hg # 55
coordinates: [ 0.2500000000000000, 0.4298730700000000, 0.7500000000000000 ]
mass: 200.590000
- symbol: Hg # 56
coordinates: [ 0.7500000000000000, 0.5701269300000000, 0.7500000000000000 ]
mass: 200.590000
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.