Materials id 16402 / Tb4(SiS4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-16402-band.png

Phonon DOS

../../_images/mp-16402-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16402-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7702606099999993,     0.0000000000000000,    -0.0561022700000000 ] # a
- [     0.0000000000000000,    10.8722457800000001,     0.0000000000000000 ] # b
- [    -6.0331417700000003,     0.0000000000000000,    15.8522335400000003 ] # c
points:
- symbol: Si # 1
  coordinates: [  0.9751807600000000,  0.2145135400000000,  0.7664504900000000 ]
  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.0248192400000000,  0.7145135400000000,  0.7335495100000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.0248192400000000,  0.7854864600000000,  0.2335495100000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.9751807600000000,  0.2854864600000000,  0.2664504900000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.2586947900000000,  0.3831061600000000,  0.0601163600000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.7413052100000000,  0.8831061600000000,  0.4398836400000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.7413052100000000,  0.6168938400000000,  0.9398836400000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.2586947900000000,  0.1168938400000000,  0.5601163600000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.6038656700000000,  0.0540716000000000,  0.8830056800000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.3961343300000000,  0.5540716000000000,  0.6169943200000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.3961343300000000,  0.9459284000000000,  0.1169943200000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.6038656700000000,  0.4459284000000000,  0.3830056800000000 ]
  mass: 28.085500
- symbol: S  # 13
  coordinates: [  0.0704333900000000,  0.0390877900000000,  0.8116928100000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.9295666100000000,  0.5390877900000000,  0.6883071900000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.9295666100000000,  0.9609122100000000,  0.1883071900000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.0704333900000000,  0.4609122100000000,  0.3116928100000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.1838450600000000,  0.5611719400000000,  0.0272753100000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.8161549400000000,  0.0611719400000000,  0.4727246900000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.8161549400000000,  0.4388280600000000,  0.9727246899999999 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.1838450600000000,  0.9388280600000000,  0.5272753100000001 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.5224008800000000,  0.2336056000000000,  0.8731506900000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.4775991200000000,  0.7336056000000000,  0.6268493100000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.4775991200000000,  0.7663944000000000,  0.1268493100000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.5224008800000000,  0.2663944000000000,  0.3731506900000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1864022000000000,  0.9745346400000000,  0.0217159000000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.8135978000000000,  0.4745346400000000,  0.4782841000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8135978000000000,  0.0254653600000000,  0.9782841000000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.1864022000000000,  0.5254653600000000,  0.5217159000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.6201300900000000,  0.9775592800000000,  0.7705391400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.3798699100000000,  0.4775592800000000,  0.7294608600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3798699100000000,  0.0224407200000000,  0.2294608600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6201300900000000,  0.5224407200000000,  0.2705391400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.4471827300000000,  0.9351242200000000,  0.9071725500000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.5528172700000000,  0.4351242200000000,  0.5928274500000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5528172700000000,  0.0648757800000000,  0.0928274500000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.4471827300000000,  0.5648757800000000,  0.4071725500000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.4629211300000000,  0.3459500800000000,  0.0527319600000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.5370788700000000,  0.8459500800000000,  0.4472680400000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5370788700000000,  0.6540499200000000,  0.9472680400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.4629211300000000,  0.1540499200000000,  0.5527319600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.0949102200000000,  0.2594562400000000,  0.9845019400000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.9050897800000000,  0.7594562400000000,  0.5154980600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.9050897800000000,  0.7405437600000000,  0.0154980600000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0949102200000000,  0.2405437600000000,  0.4845019400000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.1606463100000000,  0.3364246800000000,  0.8128958900000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.8393536900000000,  0.8364246800000000,  0.6871041100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.8393536900000000,  0.6635753200000000,  0.1871041100000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.1606463100000000,  0.1635753200000000,  0.3128958900000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.1130713800000000,  0.7127011200000000,  0.8664049200000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8869286199999999,  0.2127011200000000,  0.6335950800000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.8869286199999999,  0.2872988800000000,  0.1335950800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.1130713800000000,  0.7872988800000000,  0.3664049200000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.7367405900000000,  0.6529528200000000,  0.8147964100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2632594100000000,  0.1529528200000000,  0.6852035900000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.2632594100000000,  0.3470471800000000,  0.1852035900000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.7367405900000000,  0.8470471800000000,  0.3147964100000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.8126899300000000,  0.2748239500000000,  0.8122024700000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.1873100700000000,  0.7748239500000000,  0.6877975300000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.1873100700000000,  0.7251760500000000,  0.1877975300000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.8126899300000000,  0.2251760500000000,  0.3122024700000000 ]
  mass: 32.065000
- symbol: Tb # 61
  coordinates: [  0.5305926100000000,  0.2618322800000000,  0.7098979000000000 ]
  mass: 158.925350
- symbol: Tb # 62
  coordinates: [  0.4694073900000000,  0.7618322800000000,  0.7901021000000000 ]
  mass: 158.925350
- symbol: Tb # 63
  coordinates: [  0.4694073900000000,  0.7381677200000000,  0.2901021000000000 ]
  mass: 158.925350
- symbol: Tb # 64
  coordinates: [  0.5305926100000000,  0.2381677200000000,  0.2098979000000000 ]
  mass: 158.925350
- symbol: Tb # 65
  coordinates: [  0.8999075600000001,  0.8750143200000000,  0.8689448600000000 ]
  mass: 158.925350
- symbol: Tb # 66
  coordinates: [  0.1000924400000000,  0.3750143200000000,  0.6310551400000000 ]
  mass: 158.925350
- symbol: Tb # 67
  coordinates: [  0.1000924400000000,  0.1249856800000000,  0.1310551400000000 ]
  mass: 158.925350
- symbol: Tb # 68
  coordinates: [  0.8999075600000001,  0.6249856800000000,  0.3689448600000000 ]
  mass: 158.925350
- symbol: Tb # 69
  coordinates: [  0.3162073900000000,  0.1517923400000000,  0.9406066199999999 ]
  mass: 158.925350
- symbol: Tb # 70
  coordinates: [  0.6837926100000000,  0.6517923400000000,  0.5593933800000001 ]
  mass: 158.925350
- symbol: Tb # 71
  coordinates: [  0.6837926100000000,  0.8482076600000000,  0.0593933800000000 ]
  mass: 158.925350
- symbol: Tb # 72
  coordinates: [  0.3162073900000000,  0.3482076600000000,  0.4406066200000000 ]
  mass: 158.925350
- symbol: Tb # 73
  coordinates: [  0.9843259100000000,  0.4829925500000000,  0.8746002300000000 ]
  mass: 158.925350
- symbol: Tb # 74
  coordinates: [  0.0156740900000000,  0.9829925500000000,  0.6253997700000000 ]
  mass: 158.925350
- symbol: Tb # 75
  coordinates: [  0.0156740900000000,  0.5170074500000000,  0.1253997700000000 ]
  mass: 158.925350
- symbol: Tb # 76
  coordinates: [  0.9843259100000000,  0.0170074500000000,  0.3746002300000000 ]
  mass: 158.925350
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