Materials id 10410 / Ba4Sm2Cd3S10 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-10410-band.png

Phonon DOS

../../_images/mp-10410-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10410-tprops.png

POSCAR.yaml

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

lattice:
- [     4.1631379300000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.8660901199999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    26.4925718699999990 ] # c
points:
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  mass: 32.065000
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- symbol: S  # 5
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- symbol: S  # 6
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- symbol: S  # 7
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- symbol: S  # 8
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- symbol: S  # 9
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- symbol: S  # 10
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- symbol: S  # 11
  coordinates: [  0.0000000000000000,  0.2880331100000000,  0.3767644300000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.5000000000000000,  0.2119668900000000,  0.8767644300000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.0000000000000000,  0.2932880900000000,  0.1320965700000000 ]
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- symbol: S  # 14
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- symbol: S  # 15
  coordinates: [  0.0000000000000000,  0.4279010700000000,  0.2467607800000000 ]
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- symbol: S  # 16
  coordinates: [  0.5000000000000000,  0.0720989300000000,  0.7467607800000000 ]
  mass: 32.065000
- symbol: S  # 17
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  coordinates: [  0.5000000000000000,  0.0167945000000000,  0.9309406900000000 ]
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- symbol: S  # 19
  coordinates: [  0.5000000000000000,  0.0099804300000000,  0.5718031300000000 ]
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  coordinates: [  0.0000000000000000,  0.4900195700000000,  0.0718031300000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.5000000000000000,  0.5785342200000000,  0.3226251000000000 ]
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- symbol: S  # 22
  coordinates: [  0.0000000000000000,  0.9214657800000000,  0.8226251000000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.5000000000000000,  0.5939765100000000,  0.1828766600000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.0000000000000000,  0.9060234900000000,  0.6828766600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.5000000000000000,  0.6540584400000000,  0.4902149900000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0000000000000000,  0.8459415600000000,  0.9902149900000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.5000000000000000,  0.6582987800000000,  0.0178139400000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.0000000000000000,  0.8417012200000000,  0.5178139400000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.5000000000000000,  0.7628139700000000,  0.7703024100000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0000000000000000,  0.7371860300000000,  0.2703024100000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5000000000000000,  0.7880331100000000,  0.3767644300000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.0000000000000000,  0.7119668900000000,  0.8767644300000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.5000000000000000,  0.7932880900000000,  0.1320965700000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.0000000000000000,  0.7067119100000000,  0.6320965700000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5000000000000000,  0.9279010700000000,  0.2467607800000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0000000000000000,  0.5720989300000000,  0.7467607800000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.5000000000000000,  0.9832055000000000,  0.4309406900000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.0000000000000000,  0.5167945000000000,  0.9309406900000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.0000000000000000,  0.5099804300000000,  0.5718031300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5000000000000000,  0.9900195700000000,  0.0718031300000000 ]
  mass: 32.065000
- symbol: Cd # 41
  coordinates: [  0.0000000000000000,  0.2824611100000000,  0.2316700600000000 ]
  mass: 112.411000
- symbol: Cd # 42
  coordinates: [  0.5000000000000000,  0.2175388900000000,  0.7316700600000000 ]
  mass: 112.411000
- symbol: Cd # 43
  coordinates: [  0.0000000000000000,  0.3394232700000000,  0.4613763700000000 ]
  mass: 112.411000
- symbol: Cd # 44
  coordinates: [  0.5000000000000000,  0.1605767300000000,  0.9613763700000000 ]
  mass: 112.411000
- symbol: Cd # 45
  coordinates: [  0.0000000000000000,  0.3466315800000000,  0.0445310500000000 ]
  mass: 112.411000
- symbol: Cd # 46
  coordinates: [  0.5000000000000000,  0.1533684200000000,  0.5445310500000000 ]
  mass: 112.411000
- symbol: Cd # 47
  coordinates: [  0.5000000000000000,  0.7824611100000000,  0.2316700600000000 ]
  mass: 112.411000
- symbol: Cd # 48
  coordinates: [  0.0000000000000000,  0.7175388900000000,  0.7316700600000000 ]
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- symbol: Cd # 49
  coordinates: [  0.5000000000000000,  0.8394232700000001,  0.4613763700000000 ]
  mass: 112.411000
- symbol: Cd # 50
  coordinates: [  0.0000000000000000,  0.6605767299999999,  0.9613763700000000 ]
  mass: 112.411000
- symbol: Cd # 51
  coordinates: [  0.5000000000000000,  0.8466315800000001,  0.0445310500000000 ]
  mass: 112.411000
- symbol: Cd # 52
  coordinates: [  0.0000000000000000,  0.6533684199999999,  0.5445310500000000 ]
  mass: 112.411000
- symbol: Ba # 53
  coordinates: [  0.5000000000000000,  0.4044398500000000,  0.3383536000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.0000000000000000,  0.0955601500000000,  0.8383536000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5000000000000000,  0.4252905600000000,  0.1568574700000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0000000000000000,  0.0747094400000000,  0.6568574700000001 ]
  mass: 137.327000
- symbol: Ba # 57
  coordinates: [  0.0000000000000000,  0.3351838700000000,  0.6091032300000000 ]
  mass: 137.327000
- symbol: Ba # 58
  coordinates: [  0.5000000000000000,  0.1648161300000000,  0.1091032300000000 ]
  mass: 137.327000
- symbol: Ba # 59
  coordinates: [  0.0000000000000000,  0.3374073200000000,  0.8923325100000000 ]
  mass: 137.327000
- symbol: Ba # 60
  coordinates: [  0.5000000000000000,  0.1625926800000000,  0.3923325100000000 ]
  mass: 137.327000
- symbol: Ba # 61
  coordinates: [  0.0000000000000000,  0.9044398500000000,  0.3383536000000000 ]
  mass: 137.327000
- symbol: Ba # 62
  coordinates: [  0.5000000000000000,  0.5955601500000000,  0.8383536000000000 ]
  mass: 137.327000
- symbol: Ba # 63
  coordinates: [  0.0000000000000000,  0.9252905600000000,  0.1568574700000000 ]
  mass: 137.327000
- symbol: Ba # 64
  coordinates: [  0.5000000000000000,  0.5747094400000000,  0.6568574700000001 ]
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- symbol: Ba # 65
  coordinates: [  0.5000000000000000,  0.8351838700000001,  0.6091032300000000 ]
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- symbol: Ba # 66
  coordinates: [  0.0000000000000000,  0.6648161299999999,  0.1091032300000000 ]
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- symbol: Ba # 67
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- symbol: Ba # 68
  coordinates: [  0.0000000000000000,  0.6625926800000000,  0.3923325100000000 ]
  mass: 137.327000
- symbol: Sm # 69
  coordinates: [  0.5000000000000000,  0.4963108300000000,  0.4992832600000000 ]
  mass: 150.360000
- symbol: Sm # 70
  coordinates: [  0.0000000000000000,  0.0036891700000000,  0.9992832600000000 ]
  mass: 150.360000
- symbol: Sm # 71
  coordinates: [  0.0000000000000000,  0.4174572200000000,  0.7538437900000000 ]
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- symbol: Sm # 72
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- symbol: Sm # 73
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- symbol: Sm # 74
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- symbol: Sm # 75
  coordinates: [  0.5000000000000000,  0.9174572200000000,  0.7538437900000000 ]
  mass: 150.360000
- symbol: Sm # 76
  coordinates: [  0.0000000000000000,  0.5825427800000000,  0.2538437900000000 ]
  mass: 150.360000
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