Materials id 10771 / Dy4(SiS4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-10771-band.png

Phonon DOS

../../_images/mp-10771-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10771-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7400257999999997,     0.0000000000000000,    -0.0586856300000000 ] # a
- [     0.0000000000000000,    10.8459439399999997,     0.0000000000000000 ] # b
- [    -5.9949636000000002,     0.0000000000000000,    15.8051823999999996 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.4748358500000000,  0.2149609500000000,  0.2665617900000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.5251641500000001,  0.7149609500000000,  0.2334382100000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.5251641500000001,  0.7850390500000000,  0.7334382100000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.4748358500000000,  0.2850390500000000,  0.7665617900000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.7585464200000001,  0.3826511800000000,  0.5600323600000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.2414535800000000,  0.8826511800000000,  0.9399676400000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.2414535800000000,  0.6173488200000000,  0.4399676400000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.7585464200000001,  0.1173488200000000,  0.0600323600000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.1035585000000000,  0.0544138900000000,  0.3829123600000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.8964415000000000,  0.5544138900000000,  0.1170876400000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.8964415000000000,  0.9455861100000000,  0.6170876400000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.1035585000000000,  0.4455861100000000,  0.8829123600000000 ]
  mass: 28.085500
- symbol: S  # 13
  coordinates: [  0.5700031400000000,  0.0390867700000000,  0.3120875400000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.4299968600000000,  0.5390867700000000,  0.1879124600000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.4299968600000000,  0.9609132300000000,  0.6879124599999999 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.5700031400000000,  0.4609132300000000,  0.8120875400000001 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.6833035800000000,  0.5609696400000000,  0.5269574000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3166964200000000,  0.0609696400000000,  0.9730426000000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.3166964200000000,  0.4390303600000000,  0.4730426000000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.6833035800000000,  0.9390303600000000,  0.0269574000000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.0214398400000000,  0.2341710000000000,  0.3731032900000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.9785601600000000,  0.7341710000000000,  0.1268967100000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.9785601600000000,  0.7658290000000000,  0.6268967100000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.0214398400000000,  0.2658290000000000,  0.8731032900000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.6860360800000000,  0.9745239400000000,  0.5219945499999999 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.3139639200000000,  0.4745239400000000,  0.9780054500000001 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.3139639200000000,  0.0254760600000000,  0.4780054500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.6860360800000000,  0.5254760600000000,  0.0219945500000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.1200731400000000,  0.9774984600000000,  0.2701636600000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.8799268600000000,  0.4774984600000000,  0.2298363400000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.8799268600000000,  0.0225015400000000,  0.7298363400000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.1200731400000000,  0.5225015400000000,  0.7701636600000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.9464556400000000,  0.9351537500000000,  0.4071740800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0535443600000000,  0.4351537500000000,  0.0928259200000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.0535443600000000,  0.0648462500000000,  0.5928259200000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9464556400000000,  0.5648462500000000,  0.9071740800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.9634558600000001,  0.3450836300000000,  0.5529480400000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.0365441400000000,  0.8450836300000000,  0.9470519600000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.0365441400000000,  0.6549163700000000,  0.4470519600000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.9634558600000001,  0.1549163700000000,  0.0529480400000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.5944874500000000,  0.2585139400000000,  0.4845144000000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.4055125500000000,  0.7585139400000001,  0.0154856000000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.4055125500000000,  0.7414860599999999,  0.5154856000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.5944874500000000,  0.2414860600000000,  0.9845144000000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.6608087800000000,  0.3370562500000000,  0.3135910100000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3391912200000000,  0.8370562499999999,  0.1864089900000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.3391912200000000,  0.6629437500000001,  0.6864089900000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6608087800000000,  0.1629437500000000,  0.8135910100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6121913900000000,  0.7129045800000000,  0.3666688700000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3878086100000000,  0.2129045800000000,  0.1333311300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.3878086100000000,  0.2870954200000000,  0.6333311300000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.6121913900000000,  0.7870954200000000,  0.8666688700000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.2366087400000000,  0.6531262200000000,  0.3143960300000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.7633912600000000,  0.1531262200000000,  0.1856039700000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.7633912600000000,  0.3468737800000000,  0.6856039700000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.2366087400000000,  0.8468737800000000,  0.8143960300000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.3111516600000000,  0.2763690400000000,  0.3116579300000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.6888483399999999,  0.7763690400000000,  0.1883420700000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.6888483399999999,  0.7236309600000000,  0.6883420700000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.3111516600000000,  0.2236309600000000,  0.8116579300000000 ]
  mass: 32.065000
- symbol: Dy # 61
  coordinates: [  0.0295169700000000,  0.2627324100000000,  0.2098786600000000 ]
  mass: 162.500000
- symbol: Dy # 62
  coordinates: [  0.9704830300000000,  0.7627324100000000,  0.2901213400000000 ]
  mass: 162.500000
- symbol: Dy # 63
  coordinates: [  0.9704830300000000,  0.7372675900000000,  0.7901213400000000 ]
  mass: 162.500000
- symbol: Dy # 64
  coordinates: [  0.0295169700000000,  0.2372675900000000,  0.7098786600000000 ]
  mass: 162.500000
- symbol: Dy # 65
  coordinates: [  0.3990503300000000,  0.8748852300000000,  0.3685145900000000 ]
  mass: 162.500000
- symbol: Dy # 66
  coordinates: [  0.6009496700000000,  0.3748852300000000,  0.1314854100000000 ]
  mass: 162.500000
- symbol: Dy # 67
  coordinates: [  0.6009496700000000,  0.1251147700000000,  0.6314854100000000 ]
  mass: 162.500000
- symbol: Dy # 68
  coordinates: [  0.3990503300000000,  0.6251147700000000,  0.8685145900000000 ]
  mass: 162.500000
- symbol: Dy # 69
  coordinates: [  0.8159575000000000,  0.1515569500000000,  0.4407968400000000 ]
  mass: 162.500000
- symbol: Dy # 70
  coordinates: [  0.1840425000000000,  0.6515569500000000,  0.0592031600000000 ]
  mass: 162.500000
- symbol: Dy # 71
  coordinates: [  0.1840425000000000,  0.8484430500000000,  0.5592031600000000 ]
  mass: 162.500000
- symbol: Dy # 72
  coordinates: [  0.8159575000000000,  0.3484430500000000,  0.9407968400000000 ]
  mass: 162.500000
- symbol: Dy # 73
  coordinates: [  0.4839335800000000,  0.4832158700000000,  0.3745749400000000 ]
  mass: 162.500000
- symbol: Dy # 74
  coordinates: [  0.5160664200000000,  0.9832158700000000,  0.1254250600000000 ]
  mass: 162.500000
- symbol: Dy # 75
  coordinates: [  0.5160664200000000,  0.5167841300000000,  0.6254250600000000 ]
  mass: 162.500000
- symbol: Dy # 76
  coordinates: [  0.4839335800000000,  0.0167841300000000,  0.8745749400000000 ]
  mass: 162.500000
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
- 73
- 74
- 75
- 76

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