mp-18163-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.7931960700000005, 0.0000000000000000, 0.0038238000000000 ] # a
- [ 0.0000000000000000, 7.4121495499999996, 0.0000000000000000 ] # b
- [ -4.3558529600000000, 0.0000000000000000, 12.0505769100000002 ] # c
points:
- symbol: Ge # 1
coordinates: [ 0.9258223300000000, 0.7309670200000000, 0.5568250900000000 ]
mass: 72.640000
- symbol: Ge # 2
coordinates: [ 0.4258223300000000, 0.7690329800000000, 0.0568250900000000 ]
mass: 72.640000
- symbol: Ge # 3
coordinates: [ 0.4258223300000000, 0.2309670200000000, 0.5568250900000000 ]
mass: 72.640000
- symbol: Ge # 4
coordinates: [ 0.9258223300000000, 0.2690329800000000, 0.0568250900000000 ]
mass: 72.640000
- symbol: Se # 5
coordinates: [ 0.6822133900000000, 0.7524433600000000, 0.8071677700000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.6822133900000000, 0.2475566400000000, 0.3071677700000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.7324738200000001, 0.7427842300000000, 0.5082944400000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.7324738200000001, 0.2572157700000000, 0.0082944400000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.8076160900000000, 0.7263898600000001, 0.1870695300000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.8076160900000000, 0.2736101400000000, 0.6870695300000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.5058655600000000, 0.7131521400000000, 0.2478123600000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.0058655600000000, 0.7868478600000000, 0.7478123600000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.5084875000000000, 0.0190375200000000, 0.0058745000000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.5084875000000000, 0.9809624800000000, 0.5058745000000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.4653418400000000, 0.5138198200000000, 0.9664954400000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.9653418400000000, 0.9861801800000000, 0.4664954400000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.1822133900000000, 0.2524433600000000, 0.8071677700000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.1822133900000000, 0.7475566400000000, 0.3071677700000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.2324738200000000, 0.2427842300000000, 0.5082944400000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.2324738200000000, 0.7572157700000000, 0.0082944400000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.3076160900000000, 0.2263898600000000, 0.1870695300000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.3076160900000000, 0.7736101399999999, 0.6870695300000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.0058655600000000, 0.2131521400000000, 0.2478123600000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.5058655600000000, 0.2868478600000000, 0.7478123600000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.0084875000000000, 0.5190375200000000, 0.0058745000000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.0084875000000000, 0.4809624800000000, 0.5058745000000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.9653418400000000, 0.0138198200000000, 0.9664954400000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.4653418400000000, 0.4861801800000000, 0.4664954400000000 ]
mass: 78.960000
- symbol: Cd # 29
coordinates: [ 0.6737994600000000, 0.3910705400000000, 0.4927654400000000 ]
mass: 112.411000
- symbol: Cd # 30
coordinates: [ 0.6737994600000000, 0.6089294600000000, 0.9927654400000000 ]
mass: 112.411000
- symbol: Cd # 31
coordinates: [ 0.7027472100000000, 0.8935032000000001, 0.3090747700000000 ]
mass: 112.411000
- symbol: Cd # 32
coordinates: [ 0.2027472100000000, 0.6064967999999999, 0.8090747700000001 ]
mass: 112.411000
- symbol: Cd # 33
coordinates: [ 0.3624364400000000, 0.9229730400000000, 0.3018822100000000 ]
mass: 112.411000
- symbol: Cd # 34
coordinates: [ 0.8624364400000000, 0.5770269600000000, 0.8018822100000000 ]
mass: 112.411000
- symbol: Cd # 35
coordinates: [ 0.4921963800000000, 0.2998040500000000, 0.1417384300000000 ]
mass: 112.411000
- symbol: Cd # 36
coordinates: [ 0.4921963800000000, 0.7001959500000000, 0.6417384300000000 ]
mass: 112.411000
- symbol: Cd # 37
coordinates: [ 0.1737994600000000, 0.8910705400000000, 0.4927654400000000 ]
mass: 112.411000
- symbol: Cd # 38
coordinates: [ 0.1737994600000000, 0.1089294600000000, 0.9927654400000000 ]
mass: 112.411000
- symbol: Cd # 39
coordinates: [ 0.2027472100000000, 0.3935032000000000, 0.3090747700000000 ]
mass: 112.411000
- symbol: Cd # 40
coordinates: [ 0.7027472100000000, 0.1064968000000000, 0.8090747700000001 ]
mass: 112.411000
- symbol: Cd # 41
coordinates: [ 0.8624364400000000, 0.4229730400000000, 0.3018822100000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.3624364400000000, 0.0770269600000000, 0.8018822100000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.9921963800000000, 0.7998040500000000, 0.1417384300000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.9921963800000000, 0.2001959500000000, 0.6417384300000000 ]
mass: 112.411000
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.
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