Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-22841-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-22841/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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:
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  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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.