Materials id 540862 / Ba2CaMgAl2F14 / C2/c (15)

Phonon band structure

../../_images/mp-540862-band.png

Phonon DOS

../../_images/mp-540862-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-540862-tprops.png

POSCAR.yaml

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

lattice:
- [    13.5518416700000000,     0.0000000000000000,    -0.0022719200000000 ] # a
- [     0.0000000000000000,     5.2034107299999999,     0.0000000000000000 ] # b
- [    -0.4916664400000000,     0.0000000000000000,    14.5553808999999994 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.3078206400000000,  0.4598105900000000,  0.8821009800000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.1921793600000000,  0.9598105900000000,  0.6178990200000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.1921793600000000,  0.0401894100000000,  0.1178990200000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.3078206400000000,  0.5401894100000000,  0.3821009800000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.8078206400000000,  0.9598105900000000,  0.8821009800000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.6921793600000000,  0.4598105900000000,  0.6178990200000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.6921793600000000,  0.5401894100000000,  0.1178990200000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.8078206400000000,  0.0401894100000000,  0.3821009800000000 ]
  mass: 137.327000
- symbol: Ca # 9
  coordinates: [  0.0000000000000000,  0.4384298700000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.0000000000000000,  0.5615701300000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.5000000000000000,  0.9384298700000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.5000000000000000,  0.0615701300000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Al # 13
  coordinates: [  0.3835127300000000,  0.4948201900000000,  0.6217998200000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.1164872700000000,  0.9948201900000000,  0.8782001800000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.1164872700000000,  0.0051798100000000,  0.3782001800000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.3835127300000000,  0.5051798100000000,  0.1217998200000000 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.8835127300000000,  0.9948201900000000,  0.6217998200000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.6164872700000000,  0.4948201900000000,  0.8782001800000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.6164872700000000,  0.5051798100000000,  0.3782001800000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.8835127300000000,  0.0051798100000000,  0.1217998200000000 ]
  mass: 26.981539
- symbol: Mg # 21
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 23
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 24.305000
- symbol: Mg # 24
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: F  # 25
  coordinates: [  0.2579868600000000,  0.4569812500000000,  0.5790413300000000 ]
  mass: 18.998403
- symbol: F  # 26
  coordinates: [  0.2420131400000000,  0.9569812500000000,  0.9209586700000000 ]
  mass: 18.998403
- symbol: F  # 27
  coordinates: [  0.2420131400000000,  0.0430187500000000,  0.4209586700000000 ]
  mass: 18.998403
- symbol: F  # 28
  coordinates: [  0.2579868600000000,  0.5430187500000000,  0.0790413300000000 ]
  mass: 18.998403
- symbol: F  # 29
  coordinates: [  0.0791767000000000,  0.1866482200000000,  0.4773360300000000 ]
  mass: 18.998403
- symbol: F  # 30
  coordinates: [  0.4208233000000000,  0.6866482200000000,  0.0226639700000000 ]
  mass: 18.998403
- symbol: F  # 31
  coordinates: [  0.4208233000000000,  0.3133517800000000,  0.5226639700000000 ]
  mass: 18.998403
- symbol: F  # 32
  coordinates: [  0.0791767000000000,  0.8133517800000000,  0.9773360300000000 ]
  mass: 18.998403
- symbol: F  # 33
  coordinates: [  0.3854875300000000,  0.2106041100000000,  0.0503042900000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1145124700000000,  0.7106041100000000,  0.4496957100000000 ]
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- symbol: F  # 35
  coordinates: [  0.1145124700000000,  0.2893958900000000,  0.9496957100000000 ]
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- symbol: F  # 36
  coordinates: [  0.3854875300000000,  0.7893958900000000,  0.5503042900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0073594700000000,  0.0645935200000000,  0.6587225000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.4926405300000000,  0.5645935200000000,  0.8412775000000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.4926405300000000,  0.4354064800000000,  0.3412775000000000 ]
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- symbol: F  # 40
  coordinates: [  0.0073594700000000,  0.9354064800000000,  0.1587225000000000 ]
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- symbol: F  # 41
  coordinates: [  0.3406008300000000,  0.3013097200000000,  0.2162694100000000 ]
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- symbol: F  # 42
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- symbol: F  # 43
  coordinates: [  0.1593991700000000,  0.1986902800000000,  0.7837305900000000 ]
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- symbol: F  # 44
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- symbol: F  # 45
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- symbol: F  # 46
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- symbol: F  # 49
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- symbol: F  # 50
  coordinates: [  0.0652616400000000,  0.5573944100000000,  0.6199708200000000 ]
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- symbol: F  # 51
  coordinates: [  0.0652616400000000,  0.4426055900000000,  0.1199708200000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.4347383600000000,  0.9426055900000000,  0.3800291800000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.7579868600000000,  0.9569812500000000,  0.5790413300000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.7420131400000000,  0.4569812500000000,  0.9209586700000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.7420131400000000,  0.5430187500000000,  0.4209586700000000 ]
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- symbol: F  # 56
  coordinates: [  0.7579868600000000,  0.0430187500000000,  0.0790413300000000 ]
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- symbol: F  # 57
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  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.9208233000000000,  0.1866482200000000,  0.0226639700000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.9208233000000000,  0.8133517800000000,  0.5226639700000000 ]
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- symbol: F  # 60
  coordinates: [  0.5791767000000000,  0.3133517800000000,  0.9773360300000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.8854875300000000,  0.7106041100000000,  0.0503042900000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.6145124700000000,  0.2106041100000000,  0.4496957100000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.6145124700000000,  0.7893958900000000,  0.9496957100000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.8854875300000000,  0.2893958900000000,  0.5503042900000000 ]
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- symbol: F  # 65
  coordinates: [  0.5073594700000000,  0.5645935200000000,  0.6587225000000000 ]
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- symbol: F  # 66
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- symbol: F  # 73
  coordinates: [  0.6266530200000000,  0.7830936100000000,  0.3054900300000000 ]
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- symbol: F  # 74
  coordinates: [  0.8733469800000000,  0.2830936100000000,  0.1945099700000000 ]
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- symbol: F  # 75
  coordinates: [  0.8733469800000000,  0.7169063900000000,  0.6945099700000000 ]
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- symbol: F  # 76
  coordinates: [  0.6266530200000000,  0.2169063900000000,  0.8054900300000000 ]
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- symbol: F  # 77
  coordinates: [  0.9347383600000000,  0.5573944100000000,  0.8800291800000000 ]
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- symbol: F  # 78
  coordinates: [  0.5652616400000000,  0.0573944100000000,  0.6199708200000000 ]
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- symbol: F  # 79
  coordinates: [  0.5652616400000000,  0.9426055900000000,  0.1199708200000000 ]
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- symbol: F  # 80
  coordinates: [  0.9347383600000000,  0.4426055900000000,  0.3800291800000000 ]
  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

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