Materials id 562764 / Ba7B4S13 / C2/c (15)

Phonon band structure

../../_images/mp-562764-band.png

Phonon DOS

../../_images/mp-562764-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-562764-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0759063700000002,     0.0000000000000000,    -0.0099931300000000 ] # a
- [     0.0000000000000000,    23.8655062899999990,     0.0000000000000000 ] # b
- [    -0.0187333700000000,     0.0000000000000000,    10.0832200499999995 ] # c
points:
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  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.0000000000000000,  0.0080468900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.7200057900000000,  0.1747134400000000,  0.8558653400000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5000000000000000,  0.0028568900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.7799942100000000,  0.3252865600000000,  0.1441346600000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.0000000000000000,  0.4971431100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.6058391200000000,  0.3276872200000000,  0.5305229000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.3941608800000000,  0.3276872200000000,  0.9694771000000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.5000000000000000,  0.1677221800000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.8941608800000000,  0.1723127800000000,  0.4694771000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.0000000000000000,  0.3322778200000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.1058391200000000,  0.1723127800000000,  0.0305229000000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.2200057900000000,  0.3252865600000000,  0.3558653400000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.2799942100000000,  0.1747134400000000,  0.6441346600000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.0000000000000000,  0.9919531100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.5000000000000000,  0.5080468900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.2200057900000000,  0.6747134400000000,  0.8558653400000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.0000000000000000,  0.5028568900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.2799942100000000,  0.8252865600000000,  0.1441346600000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.5000000000000000,  0.9971431100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 21
  coordinates: [  0.1058391200000000,  0.8276872199999999,  0.5305229000000000 ]
  mass: 137.327000
- symbol: Ba # 22
  coordinates: [  0.8941608800000000,  0.8276872199999999,  0.9694771000000000 ]
  mass: 137.327000
- symbol: Ba # 23
  coordinates: [  0.0000000000000000,  0.6677221800000001,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 24
  coordinates: [  0.3941608800000000,  0.6723127800000001,  0.4694771000000000 ]
  mass: 137.327000
- symbol: Ba # 25
  coordinates: [  0.5000000000000000,  0.8322778199999999,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 26
  coordinates: [  0.6058391200000000,  0.6723127800000001,  0.0305229000000000 ]
  mass: 137.327000
- symbol: Ba # 27
  coordinates: [  0.7200057900000000,  0.8252865600000000,  0.3558653400000000 ]
  mass: 137.327000
- symbol: Ba # 28
  coordinates: [  0.7799942100000000,  0.6747134400000000,  0.6441346600000000 ]
  mass: 137.327000
- symbol: B  # 29
  coordinates: [  0.8187674000000000,  0.1122591800000000,  0.1496456900000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.9005188200000001,  0.3831944400000000,  0.4335638500000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.0994811800000000,  0.3831944400000000,  0.0664361500000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.5994811799999999,  0.1168055600000000,  0.5664361500000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.1812326000000000,  0.1122591800000000,  0.3503543100000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.3187674000000000,  0.3877408200000000,  0.6496456900000001 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.4005188200000000,  0.1168055600000000,  0.9335638500000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.6812326000000000,  0.3877408200000000,  0.8503543099999999 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.3187674000000000,  0.6122591800000000,  0.1496456900000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.4005188200000000,  0.8831944400000000,  0.4335638500000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.5994811799999999,  0.8831944400000000,  0.0664361500000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.0994811800000000,  0.6168055600000000,  0.5664361500000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.6812326000000000,  0.6122591800000000,  0.3503543100000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.8187674000000000,  0.8877408200000000,  0.6496456900000001 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.9005188200000001,  0.6168055600000000,  0.9335638500000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.1812326000000000,  0.8877408200000000,  0.8503543099999999 ]
  mass: 10.811000
- symbol: S  # 45
  coordinates: [  0.8124214900000000,  0.1899143800000000,  0.1528849700000000 ]
  mass: 32.065000
- symbol: S  # 46
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  coordinates: [  0.0000000000000000,  0.2046789600000000,  0.7500000000000000 ]
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- symbol: S  # 55
  coordinates: [  0.7357988900000000,  0.0801021600000000,  0.6466592500000000 ]
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- symbol: S  # 56
  coordinates: [  0.3124214900000000,  0.3100856200000000,  0.6528849700000000 ]
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- symbol: S  # 57
  coordinates: [  0.0456789100000000,  0.4181266900000000,  0.4999894900000000 ]
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- symbol: S  # 58
  coordinates: [  0.2441895900000000,  0.0769476600000000,  0.2047500400000000 ]
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- symbol: S  # 59
  coordinates: [  0.7441895900000000,  0.4230523400000000,  0.7047500400000000 ]
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  coordinates: [  0.8990821300000000,  0.0757825100000000,  0.0136163700000000 ]
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- symbol: S  # 61
  coordinates: [  0.2642011100000000,  0.0801021600000000,  0.8533407500000000 ]
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- symbol: S  # 62
  coordinates: [  0.5000000000000000,  0.2953210400000000,  0.2500000000000000 ]
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  coordinates: [  0.7642011100000000,  0.4198978400000000,  0.3533407500000000 ]
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  coordinates: [  0.5976700600000000,  0.1941507000000000,  0.5611623400000000 ]
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  coordinates: [  0.4023299400000000,  0.1941507000000000,  0.9388376600000000 ]
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- symbol: S  # 81
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  mass: 32.065000
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
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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