Materials id 18421 / Ba2Ga2S5 / C2/c (15)

Phonon band structure

../../_images/mp-18421-band.png

Phonon DOS

../../_images/mp-18421-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18421-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    15.4830068300000008,     0.0000000000000000,    -0.0542517400000000 ] # a
- [     0.0000000000000000,    14.5528996500000005,     0.0000000000000000 ] # b
- [    -2.2904270699999998,     0.0000000000000000,     8.1786275600000007 ] # c
points:
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  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.5000000000000000,  0.4718196100000000,  0.7500000000000000 ]
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- symbol: S  # 3
  coordinates: [  0.6774714200000000,  0.2871739300000000,  0.7747241200000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.3225285800000000,  0.2871739300000000,  0.7252758800000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.3225285800000000,  0.7128260700000000,  0.2252758800000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.6774714200000000,  0.7128260700000000,  0.2747241200000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.6419621400000000,  0.1228473800000000,  0.4584083900000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.3580378600000000,  0.1228473800000000,  0.0415916100000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.3580378600000000,  0.8771526200000000,  0.5415916100000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.6419621400000000,  0.8771526200000000,  0.9584083900000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.2082116000000000,  0.9571003800000000,  0.0977419600000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.7917883999999999,  0.9571003800000000,  0.4022580400000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.7917883999999999,  0.0428996200000000,  0.9022580400000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.2082116000000000,  0.0428996200000000,  0.5977419600000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4607911800000000,  0.2758248300000000,  0.4418346100000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.5392088200000000,  0.2758248300000000,  0.0581653900000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.5000000000000000,  0.0928165900000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.5000000000000000,  0.9071834100000000,  0.2500000000000000 ]
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- symbol: S  # 19
  coordinates: [  0.4607911800000000,  0.7241751700000000,  0.9418346100000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.5392088200000000,  0.7241751700000000,  0.5581653900000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.0000000000000000,  0.0281803900000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.0000000000000000,  0.9718196099999999,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.1774714200000000,  0.7871739300000000,  0.7747241200000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.8225285800000000,  0.7871739300000000,  0.7252758800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.8225285800000000,  0.2128260700000000,  0.2252758800000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1774714200000000,  0.2128260700000000,  0.2747241200000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.1419621400000000,  0.6228473800000000,  0.4584083900000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.8580378600000000,  0.6228473800000000,  0.0415916100000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8580378600000000,  0.3771526200000000,  0.5415916100000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1419621400000000,  0.3771526200000000,  0.9584083900000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.7082116000000001,  0.4571003800000000,  0.0977419600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.2917884000000000,  0.4571003800000000,  0.4022580400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.2917884000000000,  0.5428996200000000,  0.9022580400000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.7082116000000001,  0.5428996200000000,  0.5977419600000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.9607911800000000,  0.7758248300000000,  0.4418346100000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0392088200000000,  0.7758248300000000,  0.0581653900000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.0000000000000000,  0.5928165900000000,  0.7500000000000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.0000000000000000,  0.4071834100000000,  0.2500000000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.9607911800000000,  0.2241751700000000,  0.9418346100000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.0392088200000000,  0.2241751700000000,  0.5581653900000000 ]
  mass: 32.065000
- symbol: Ga # 41
  coordinates: [  0.5722200800000000,  0.1931894000000000,  0.6194329400000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.4277799200000000,  0.1931894000000000,  0.8805670600000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.4277799200000000,  0.8068106000000000,  0.3805670600000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.5722200800000000,  0.8068106000000000,  0.1194329400000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.3974480700000000,  0.3769522900000000,  0.5836660800000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.6025519300000000,  0.3769522900000000,  0.9163339200000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.6025519300000000,  0.6230477100000000,  0.4163339200000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.3974480700000000,  0.6230477100000000,  0.0836660800000000 ]
  mass: 69.723000
- symbol: Ga # 49
  coordinates: [  0.0722200800000000,  0.6931894000000000,  0.6194329400000000 ]
  mass: 69.723000
- symbol: Ga # 50
  coordinates: [  0.9277799200000000,  0.6931894000000000,  0.8805670600000000 ]
  mass: 69.723000
- symbol: Ga # 51
  coordinates: [  0.9277799200000000,  0.3068106000000000,  0.3805670600000000 ]
  mass: 69.723000
- symbol: Ga # 52
  coordinates: [  0.0722200800000000,  0.3068106000000000,  0.1194329400000000 ]
  mass: 69.723000
- symbol: Ga # 53
  coordinates: [  0.8974480700000000,  0.8769522900000000,  0.5836660800000000 ]
  mass: 69.723000
- symbol: Ga # 54
  coordinates: [  0.1025519300000000,  0.8769522900000000,  0.9163339200000000 ]
  mass: 69.723000
- symbol: Ga # 55
  coordinates: [  0.1025519300000000,  0.1230477100000000,  0.4163339200000000 ]
  mass: 69.723000
- symbol: Ga # 56
  coordinates: [  0.8974480700000000,  0.1230477100000000,  0.0836660800000000 ]
  mass: 69.723000
- symbol: Ba # 57
  coordinates: [  0.8524288000000000,  0.1356753300000000,  0.6077347400000001 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.1475712000000000,  0.1356753300000000,  0.8922652599999999 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.1475712000000000,  0.8643246700000000,  0.3922652600000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.8524288000000000,  0.8643246700000000,  0.1077347400000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.6528117400000000,  0.9204858100000000,  0.6037671200000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.3471882600000000,  0.9204858100000000,  0.8962328800000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.3471882600000000,  0.0795141900000000,  0.3962328800000000 ]
  mass: 137.327000
- symbol: Ba # 64
  coordinates: [  0.6528117400000000,  0.0795141900000000,  0.1037671200000000 ]
  mass: 137.327000
- symbol: Ba # 65
  coordinates: [  0.3524288000000000,  0.6356753300000000,  0.6077347400000001 ]
  mass: 137.327000
- symbol: Ba # 66
  coordinates: [  0.6475712000000000,  0.6356753300000000,  0.8922652599999999 ]
  mass: 137.327000
- symbol: Ba # 67
  coordinates: [  0.6475712000000000,  0.3643246700000000,  0.3922652600000000 ]
  mass: 137.327000
- symbol: Ba # 68
  coordinates: [  0.3524288000000000,  0.3643246700000000,  0.1077347400000000 ]
  mass: 137.327000
- symbol: Ba # 69
  coordinates: [  0.1528117400000000,  0.4204858100000000,  0.6037671200000000 ]
  mass: 137.327000
- symbol: Ba # 70
  coordinates: [  0.8471882600000000,  0.4204858100000000,  0.8962328800000000 ]
  mass: 137.327000
- symbol: Ba # 71
  coordinates: [  0.8471882600000000,  0.5795141900000000,  0.3962328800000000 ]
  mass: 137.327000
- symbol: Ba # 72
  coordinates: [  0.1528117400000000,  0.5795141900000000,  0.1037671200000000 ]
  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.

license