Materials id 555730 / Na2Ca3Al2F14 / I2_13 (199)

Phonon band structure

../../_images/mp-555730-band.png

Phonon DOS

../../_images/mp-555730-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555730-tprops.png

POSCAR.yaml

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

lattice:
- [    10.2017916199999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.2017916199999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.2017916199999998 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.3339835800000000,  0.8339835799999999,  0.6660164200000001 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.3339835800000000,  0.1660164200000000,  0.8339835799999999 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1660164200000000,  0.8339835799999999,  0.3339835800000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.6660164200000001,  0.6660164200000001,  0.6660164200000001 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.8339835799999999,  0.3339835800000000,  0.1660164200000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.8339835799999999,  0.6660164200000001,  0.3339835800000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.6660164200000001,  0.3339835800000000,  0.8339835799999999 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.1660164200000000,  0.1660164200000000,  0.1660164200000000 ]
  mass: 22.989769
- symbol: Ca # 9
  coordinates: [  0.7832240900000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.2832240900000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.2500000000000000,  0.7832240900000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.2500000000000000,  0.2167759100000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.2167759100000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.7167759100000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.2832240900000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.7832240900000000 ]
  mass: 40.078000
- symbol: Ca # 17
  coordinates: [  0.7500000000000000,  0.2832240900000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 18
  coordinates: [  0.7500000000000000,  0.7167759100000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 19
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.7167759100000000 ]
  mass: 40.078000
- symbol: Ca # 20
  coordinates: [  0.2167759100000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Al # 21
  coordinates: [  0.4976803500000000,  0.9976803500000000,  0.5023196500000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.0023196500000000,  0.9976803500000000,  0.4976803500000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.4976803500000000,  0.0023196500000000,  0.9976803500000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.5023196500000000,  0.5023196500000000,  0.5023196500000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.9976803500000000,  0.4976803500000000,  0.0023196500000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.5023196500000000,  0.4976803500000000,  0.9976803500000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.9976803500000000,  0.5023196500000000,  0.4976803500000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.0023196500000000,  0.0023196500000000,  0.0023196500000000 ]
  mass: 26.981539
- symbol: F  # 29
  coordinates: [  0.2903521000000000,  0.2903521000000000,  0.2903521000000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.3686672800000000,  0.0566606600000000,  0.6131705700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.4433393400000000,  0.6131705700000000,  0.6313327200000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.3861232800000000,  0.6145046800000000,  0.9355639400000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.3868294300000000,  0.8686672800000000,  0.4433393400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.4355639400000000,  0.1138767200000000,  0.3854953200000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.6313327200000000,  0.4433393400000000,  0.6131705700000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9433393400000000,  0.8868294300000000,  0.3686672800000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.5644360600000000,  0.3861232800000000,  0.3854953200000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.4355639400000000,  0.8861232800000000,  0.1145046800000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.7903521000000000,  0.2096479000000000,  0.7096479000000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.7096479000000000,  0.2096479000000000,  0.2903521000000000 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.6145046800000000,  0.0644360600000000,  0.1138767200000000 ]
  mass: 18.998403
- symbol: F  # 42
  coordinates: [  0.5566606600000000,  0.1131705700000000,  0.8686672800000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.6131705700000000,  0.3686672800000000,  0.0566606600000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.6145046800000000,  0.9355639400000000,  0.3861232800000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.0644360600000000,  0.1138767200000000,  0.6145046800000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.3854953200000000,  0.5644360600000000,  0.3861232800000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.5566606600000000,  0.8868294300000000,  0.6313327200000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.3686672800000000,  0.9433393400000000,  0.8868294300000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.6138767200000000,  0.1145046800000000,  0.5644360600000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.2096479000000000,  0.2903521000000000,  0.7096479000000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.8868294300000000,  0.6313327200000000,  0.5566606600000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.1313327200000000,  0.0566606600000000,  0.3868294300000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.1138767200000000,  0.3854953200000000,  0.4355639400000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.8854953200000000,  0.9355639400000000,  0.6138767200000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.6131705700000000,  0.6313327200000000,  0.4433393400000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.3861232800000000,  0.3854953200000000,  0.5644360600000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.7903521000000000,  0.7903521000000000,  0.7903521000000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.8686672800000000,  0.5566606600000000,  0.1131705700000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.9433393400000000,  0.1131705700000000,  0.1313327200000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.8861232800000000,  0.1145046800000000,  0.4355639400000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.8868294300000000,  0.3686672800000000,  0.9433393400000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.9355639400000000,  0.6138767200000000,  0.8854953200000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.1313327200000000,  0.9433393400000000,  0.1131705700000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.4433393400000000,  0.3868294300000000,  0.8686672800000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.0644360600000000,  0.8861232800000000,  0.8854953200000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.9355639400000000,  0.3861232800000000,  0.6145046800000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.2903521000000000,  0.7096479000000000,  0.2096479000000000 ]
  mass: 18.998403
- symbol: F  # 68
  coordinates: [  0.2096479000000000,  0.7096479000000000,  0.7903521000000000 ]
  mass: 18.998403
- symbol: F  # 69
  coordinates: [  0.1145046800000000,  0.5644360600000000,  0.6138767200000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.0566606600000000,  0.6131705700000000,  0.3686672800000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.1131705700000000,  0.8686672800000000,  0.5566606600000000 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.1145046800000000,  0.4355639400000000,  0.8861232800000000 ]
  mass: 18.998403
- symbol: F  # 73
  coordinates: [  0.5644360600000000,  0.6138767200000000,  0.1145046800000000 ]
  mass: 18.998403
- symbol: F  # 74
  coordinates: [  0.8854953200000000,  0.0644360600000000,  0.8861232800000000 ]
  mass: 18.998403
- symbol: F  # 75
  coordinates: [  0.0566606600000000,  0.3868294300000000,  0.1313327200000000 ]
  mass: 18.998403
- symbol: F  # 76
  coordinates: [  0.8686672800000000,  0.4433393400000000,  0.3868294300000000 ]
  mass: 18.998403
- symbol: F  # 77
  coordinates: [  0.1138767200000000,  0.6145046800000000,  0.0644360600000000 ]
  mass: 18.998403
- symbol: F  # 78
  coordinates: [  0.7096479000000000,  0.7903521000000000,  0.2096479000000000 ]
  mass: 18.998403
- symbol: F  # 79
  coordinates: [  0.3868294300000000,  0.1313327200000000,  0.0566606600000000 ]
  mass: 18.998403
- symbol: F  # 80
  coordinates: [  0.6313327200000000,  0.5566606600000000,  0.8868294300000000 ]
  mass: 18.998403
- symbol: F  # 81
  coordinates: [  0.6138767200000000,  0.8854953200000000,  0.9355639400000000 ]
  mass: 18.998403
- symbol: F  # 82
  coordinates: [  0.3854953200000000,  0.4355639400000000,  0.1138767200000000 ]
  mass: 18.998403
- symbol: F  # 83
  coordinates: [  0.1131705700000000,  0.1313327200000000,  0.9433393400000000 ]
  mass: 18.998403
- symbol: F  # 84
  coordinates: [  0.8861232800000000,  0.8854953200000000,  0.0644360600000000 ]
  mass: 18.998403
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

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