mp-22841-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.7819299599999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.0700344899999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.6504272600000007 ] # c
points:
- symbol: S # 1
coordinates: [ 0.7620254400000001, 0.4571632800000000, 0.8551331700000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.2620254400000000, 0.0428367200000000, 0.1448668300000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.7379745599999999, 0.5428367200000001, 0.3551331700000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.2379745600000000, 0.9571632799999999, 0.6448668300000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.2379745600000000, 0.5428367200000001, 0.1448668300000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.7379745599999999, 0.9571632799999999, 0.8551331700000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.2620254400000000, 0.4571632800000000, 0.6448668300000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.7620254400000001, 0.0428367200000000, 0.3551331700000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.2422337300000000, 0.7888376600000000, 0.9875374400000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.7422337300000000, 0.7111623400000000, 0.0124625600000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.2577662700000000, 0.2111623400000000, 0.4875374400000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.7577662700000000, 0.2888376600000000, 0.5124625600000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7577662700000000, 0.2111623400000000, 0.0124625600000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2577662700000000, 0.2888376600000000, 0.9875374400000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.7422337300000000, 0.7888376600000000, 0.5124625600000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.2422337300000000, 0.7111623400000000, 0.4875374400000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.4319881000000000, 0.5728573000000000, 0.8921570599999999 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0009889100000000, 0.2738078800000000, 0.7182416600000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.9319881000000000, 0.9271427000000000, 0.1078429400000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.5680119000000000, 0.0728573000000000, 0.6078429400000001 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.5680119000000000, 0.4271427000000000, 0.1078429400000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.0680119000000000, 0.0728573000000000, 0.8921570599999999 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.9319881000000000, 0.5728573000000000, 0.6078429400000001 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.4319881000000000, 0.9271427000000000, 0.3921570600000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.9079109900000000, 0.0253276500000000, 0.6235100900000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.4079109900000000, 0.4746723500000000, 0.3764899100000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.5920890100000000, 0.9746723500000000, 0.1235100900000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.0920890100000000, 0.5253276500000000, 0.8764899100000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.0920890100000000, 0.9746723500000000, 0.3764899100000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.5920890100000000, 0.5253276500000000, 0.6235100900000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.4079109900000000, 0.0253276500000000, 0.8764899100000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.9079109900000000, 0.4746723500000000, 0.1235100900000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.0009889100000000, 0.2261921200000000, 0.2182416600000000 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5009889100000000, 0.2738078800000000, 0.7817583400000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.4990110900000000, 0.7738078800000000, 0.7182416600000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.9990110900000000, 0.7261921200000000, 0.2817583400000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.9990110900000000, 0.7738078800000000, 0.7817583400000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.4990110900000000, 0.7261921200000000, 0.2182416600000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.5009889100000000, 0.2261921200000000, 0.2817583400000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.0680119000000000, 0.4271427000000000, 0.3921570600000000 ]
mass: 32.065000
- symbol: In # 41
coordinates: [ 0.5581608300000001, 0.4490907500000000, 0.8032445300000000 ]
mass: 114.818000
- symbol: In # 42
coordinates: [ 0.0581608300000000, 0.0509092500000000, 0.1967554700000000 ]
mass: 114.818000
- symbol: In # 43
coordinates: [ 0.9418391699999999, 0.5509092500000000, 0.3032445300000000 ]
mass: 114.818000
- symbol: In # 44
coordinates: [ 0.4418391700000000, 0.9490907500000000, 0.6967554700000000 ]
mass: 114.818000
- symbol: In # 45
coordinates: [ 0.4418391700000000, 0.5509092500000000, 0.1967554700000000 ]
mass: 114.818000
- symbol: In # 46
coordinates: [ 0.9418391699999999, 0.9490907500000000, 0.8032445300000000 ]
mass: 114.818000
- symbol: In # 47
coordinates: [ 0.0581608300000000, 0.4490907500000000, 0.6967554700000000 ]
mass: 114.818000
- symbol: In # 48
coordinates: [ 0.5581608300000001, 0.0509092500000000, 0.3032445300000000 ]
mass: 114.818000
- symbol: In # 49
coordinates: [ 0.7733238300000000, 0.0273911300000000, 0.0350891500000000 ]
mass: 114.818000
- symbol: In # 50
coordinates: [ 0.2733238300000000, 0.4726088700000000, 0.9649108500000000 ]
mass: 114.818000
- symbol: In # 51
coordinates: [ 0.7266761700000000, 0.9726088700000000, 0.5350891500000000 ]
mass: 114.818000
- symbol: In # 52
coordinates: [ 0.2266761700000000, 0.5273911300000000, 0.4649108500000000 ]
mass: 114.818000
- symbol: In # 53
coordinates: [ 0.2266761700000000, 0.9726088700000000, 0.9649108500000000 ]
mass: 114.818000
- symbol: In # 54
coordinates: [ 0.7266761700000000, 0.5273911300000000, 0.0350891500000000 ]
mass: 114.818000
- symbol: In # 55
coordinates: [ 0.2733238300000000, 0.0273911300000000, 0.4649108500000000 ]
mass: 114.818000
- symbol: In # 56
coordinates: [ 0.7733238300000000, 0.4726088700000000, 0.5350891500000000 ]
mass: 114.818000
- symbol: Ba # 57
coordinates: [ 0.7512576100000000, 0.6913154800000000, 0.7546691400000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.2512576100000000, 0.8086845200000000, 0.2453308600000000 ]
mass: 137.327000
- symbol: Ba # 59
coordinates: [ 0.7487423900000000, 0.3086845200000000, 0.2546691400000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.2487423900000000, 0.1913154800000000, 0.7453308600000000 ]
mass: 137.327000
- symbol: Ba # 61
coordinates: [ 0.2487423900000000, 0.3086845200000000, 0.2453308600000000 ]
mass: 137.327000
- symbol: Ba # 62
coordinates: [ 0.7487423900000000, 0.1913154800000000, 0.7546691400000000 ]
mass: 137.327000
- symbol: Ba # 63
coordinates: [ 0.2512576100000000, 0.6913154800000000, 0.7453308600000000 ]
mass: 137.327000
- symbol: Ba # 64
coordinates: [ 0.7512576100000000, 0.8086845200000000, 0.2546691400000000 ]
mass: 137.327000
- symbol: Ba # 65
coordinates: [ 0.5058309400000000, 0.8076335200000000, 0.9716620800000000 ]
mass: 137.327000
- symbol: Ba # 66
coordinates: [ 0.0058309400000000, 0.6923664800000000, 0.0283379200000000 ]
mass: 137.327000
- symbol: Ba # 67
coordinates: [ 0.9941690600000000, 0.1923664800000000, 0.4716620800000000 ]
mass: 137.327000
- symbol: Ba # 68
coordinates: [ 0.4941690600000000, 0.3076335200000000, 0.5283379200000000 ]
mass: 137.327000
- symbol: Ba # 69
coordinates: [ 0.4941690600000000, 0.1923664800000000, 0.0283379200000000 ]
mass: 137.327000
- symbol: Ba # 70
coordinates: [ 0.9941690600000000, 0.3076335200000000, 0.9716620800000000 ]
mass: 137.327000
- symbol: Ba # 71
coordinates: [ 0.0058309400000000, 0.8076335200000000, 0.5283379200000000 ]
mass: 137.327000
- symbol: Ba # 72
coordinates: [ 0.5058309400000000, 0.6923664800000000, 0.4716620800000000 ]
mass: 137.327000
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
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.