mp-1154-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 3.6381970799999999, 0.0000000000000000, -0.0051995400000000 ] # a
- [ 0.0000000000000000, 12.3561964199999998, 0.0000000000000000 ] # b
- [ -2.0770311299999999, 0.0000000000000000, 13.4615507200000000 ] # c
points:
- symbol: C # 1
coordinates: [ 0.2042520400000000, 0.8825731700000000, 0.9498844600000000 ]
mass: 12.010700
- symbol: C # 2
coordinates: [ 0.7957479600000000, 0.3825731700000000, 0.5501155400000000 ]
mass: 12.010700
- symbol: C # 3
coordinates: [ 0.7957479600000000, 0.1174268300000000, 0.0501155400000000 ]
mass: 12.010700
- symbol: C # 4
coordinates: [ 0.2042520400000000, 0.6174268300000000, 0.4498844600000000 ]
mass: 12.010700
- symbol: C # 5
coordinates: [ 0.1599803700000000, 0.3622646100000000, 0.3241405000000000 ]
mass: 12.010700
- symbol: C # 6
coordinates: [ 0.8400196300000000, 0.8622646100000000, 0.1758595000000000 ]
mass: 12.010700
- symbol: C # 7
coordinates: [ 0.8400196300000000, 0.6377353900000000, 0.6758594999999999 ]
mass: 12.010700
- symbol: C # 8
coordinates: [ 0.1599803700000000, 0.1377353900000000, 0.8241405000000001 ]
mass: 12.010700
- symbol: C # 9
coordinates: [ 0.7598867300000000, 0.1113147700000000, 0.4540034500000000 ]
mass: 12.010700
- symbol: C # 10
coordinates: [ 0.2401132700000000, 0.6113147700000000, 0.0459965500000000 ]
mass: 12.010700
- symbol: C # 11
coordinates: [ 0.2401132700000000, 0.8886852300000000, 0.5459965500000000 ]
mass: 12.010700
- symbol: C # 12
coordinates: [ 0.7598867300000000, 0.3886852300000000, 0.9540034500000000 ]
mass: 12.010700
- symbol: C # 13
coordinates: [ 0.4135766400000000, 0.0829867200000000, 0.2701611400000000 ]
mass: 12.010700
- symbol: C # 14
coordinates: [ 0.5864233599999999, 0.5829867200000000, 0.2298388600000000 ]
mass: 12.010700
- symbol: C # 15
coordinates: [ 0.5864233599999999, 0.9170132800000000, 0.7298388600000000 ]
mass: 12.010700
- symbol: C # 16
coordinates: [ 0.4135766400000000, 0.4170132800000000, 0.7701611400000000 ]
mass: 12.010700
- symbol: C # 17
coordinates: [ 0.3802799100000000, 0.3282496200000000, 0.1509619800000000 ]
mass: 12.010700
- symbol: C # 18
coordinates: [ 0.6197200899999999, 0.8282496200000000, 0.3490380200000000 ]
mass: 12.010700
- symbol: C # 19
coordinates: [ 0.6197200899999999, 0.6717503800000000, 0.8490380199999999 ]
mass: 12.010700
- symbol: C # 20
coordinates: [ 0.3802799100000000, 0.1717503800000000, 0.6509619800000001 ]
mass: 12.010700
- symbol: C # 21
coordinates: [ 0.5883427300000000, 0.1055404100000000, 0.3610133500000000 ]
mass: 12.010700
- symbol: C # 22
coordinates: [ 0.4116572700000000, 0.6055404100000000, 0.1389866500000000 ]
mass: 12.010700
- symbol: C # 23
coordinates: [ 0.4116572700000000, 0.8944595900000000, 0.6389866500000000 ]
mass: 12.010700
- symbol: C # 24
coordinates: [ 0.5883427300000000, 0.3944595900000000, 0.8610133500000000 ]
mass: 12.010700
- symbol: C # 25
coordinates: [ 0.3098513800000000, 0.3495413300000000, 0.2432090600000000 ]
mass: 12.010700
- symbol: C # 26
coordinates: [ 0.6901486200000000, 0.8495413300000000, 0.2567909400000000 ]
mass: 12.010700
- symbol: C # 27
coordinates: [ 0.6901486200000000, 0.6504586700000000, 0.7567909400000000 ]
mass: 12.010700
- symbol: C # 28
coordinates: [ 0.3098513800000000, 0.1504586700000000, 0.7432090600000000 ]
mass: 12.010700
- symbol: Ho # 29
coordinates: [ 0.3007974900000000, 0.9847338700000000, 0.1072322000000000 ]
mass: 164.930320
- symbol: Ho # 30
coordinates: [ 0.6992025100000000, 0.4847338700000000, 0.3927678000000000 ]
mass: 164.930320
- symbol: Ho # 31
coordinates: [ 0.6992025100000000, 0.0152661300000000, 0.8927678000000000 ]
mass: 164.930320
- symbol: Ho # 32
coordinates: [ 0.3007974900000000, 0.5152661300000000, 0.6072322000000000 ]
mass: 164.930320
- symbol: Ho # 33
coordinates: [ 0.1186887900000000, 0.9617235800000000, 0.3802487900000000 ]
mass: 164.930320
- symbol: Ho # 34
coordinates: [ 0.8813112100000000, 0.4617235800000000, 0.1197512100000000 ]
mass: 164.930320
- symbol: Ho # 35
coordinates: [ 0.8813112100000000, 0.0382764200000000, 0.6197512100000000 ]
mass: 164.930320
- symbol: Ho # 36
coordinates: [ 0.1186887900000000, 0.5382764200000000, 0.8802487900000000 ]
mass: 164.930320
- symbol: Ho # 37
coordinates: [ 0.8716289000000000, 0.1960615800000000, 0.2102600500000000 ]
mass: 164.930320
- symbol: Ho # 38
coordinates: [ 0.1283711000000000, 0.6960615800000000, 0.2897399500000000 ]
mass: 164.930320
- symbol: Ho # 39
coordinates: [ 0.1283711000000000, 0.8039384200000000, 0.7897399500000000 ]
mass: 164.930320
- symbol: Ho # 40
coordinates: [ 0.8716289000000000, 0.3039384200000000, 0.7102600500000000 ]
mass: 164.930320
- symbol: Ho # 41
coordinates: [ 0.2661974300000000, 0.2386402200000000, 0.9924295400000001 ]
mass: 164.930320
- symbol: Ho # 42
coordinates: [ 0.7338025700000000, 0.7386402200000000, 0.5075704599999999 ]
mass: 164.930320
- symbol: Ho # 43
coordinates: [ 0.7338025700000000, 0.7613597800000000, 0.0075704600000000 ]
mass: 164.930320
- symbol: Ho # 44
coordinates: [ 0.2661974300000000, 0.2613597800000000, 0.4924295400000000 ]
mass: 164.930320
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
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.