Materials id 6772 / CaBe2(PO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-6772-band.png

Phonon DOS

../../_images/mp-6772-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6772-tprops.png

POSCAR.yaml

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

lattice:
- [     7.7890754600000003,     0.0000000000000000,    -0.0001560200000000 ] # a
- [     0.0000000000000000,     8.7898113599999999,     0.0000000000000000 ] # b
- [    -0.0657011900000000,     0.0000000000000000,     8.3089208100000000 ] # c
points:
- symbol: Be # 1
  coordinates: [  0.4299920200000000,  0.1945033300000000,  0.9449727700000000 ]
  mass: 9.012182
- symbol: Be # 2
  coordinates: [  0.9305903200000000,  0.0779216500000000,  0.2336826300000000 ]
  mass: 9.012182
- symbol: Be # 3
  coordinates: [  0.0694096800000000,  0.5779216500000000,  0.2663173700000000 ]
  mass: 9.012182
- symbol: Be # 4
  coordinates: [  0.0694096800000000,  0.9220783500000000,  0.7663173700000000 ]
  mass: 9.012182
- symbol: Be # 5
  coordinates: [  0.9305903200000000,  0.4220783500000000,  0.7336826300000000 ]
  mass: 9.012182
- symbol: Be # 6
  coordinates: [  0.5700079800000000,  0.6945033300000000,  0.5550272300000000 ]
  mass: 9.012182
- symbol: Be # 7
  coordinates: [  0.5700079800000000,  0.8054966700000000,  0.0550272300000000 ]
  mass: 9.012182
- symbol: Be # 8
  coordinates: [  0.4299920200000000,  0.3054966700000000,  0.4449727700000000 ]
  mass: 9.012182
- symbol: O  # 9
  coordinates: [  0.7417637600000000,  0.0777200100000000,  0.3178918100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7417637600000000,  0.4222799900000000,  0.8178918100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2582362400000000,  0.9222799900000000,  0.6821081900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2582362400000000,  0.5777200100000000,  0.1821081900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2398032600000000,  0.3475185300000000,  0.4983730400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7601967400000000,  0.8475185300000000,  0.0016269600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7601967400000000,  0.6524814700000000,  0.5016269600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.2398032600000000,  0.1524814700000000,  0.9983730400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9307628600000000,  0.1917286500000000,  0.0814097300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0692371400000000,  0.6917286499999999,  0.4185902700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0692371400000000,  0.8082713500000001,  0.9185902700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9307628600000000,  0.3082713500000000,  0.5814097300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5070795500000000,  0.0753259000000000,  0.8120356100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4929204500000000,  0.5753258999999999,  0.6879643900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4929204500000000,  0.9246741000000001,  0.1879643900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5070795500000000,  0.4246741000000000,  0.3120356100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9943094400000000,  0.0884895400000000,  0.8078357500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0056905600000000,  0.5884895400000000,  0.6921642500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0056905600000000,  0.9115104600000000,  0.1921642500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9943094400000000,  0.4115104600000000,  0.3078357500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4354726000000000,  0.3675074500000000,  0.8728880700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5645274000000000,  0.8675074500000000,  0.6271119300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5645274000000000,  0.6324925500000000,  0.1271119300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4354726000000000,  0.1324925500000000,  0.3728880700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0579757700000000,  0.3640844100000000,  0.8781660900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9420242300000000,  0.8640844100000000,  0.6218339100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9420242300000000,  0.6359155900000000,  0.1218339100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0579757700000000,  0.1359155900000000,  0.3781660900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5653401300000001,  0.3062894600000000,  0.5966319200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4346598700000000,  0.8062894600000000,  0.9033680800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4346598700000000,  0.6937105400000000,  0.4033680800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5653401300000001,  0.1937105400000000,  0.0966319200000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.0607655400000000,  0.3024876800000000,  0.4416538300000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.9392344600000000,  0.8024876800000000,  0.0583461700000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.9392344600000000,  0.6975123200000000,  0.5583461700000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.0607655400000000,  0.1975123200000000,  0.9416538300000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.5604955400000000,  0.0818145300000000,  0.2387269400000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.4395044600000000,  0.5818145300000001,  0.2612730600000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.4395044600000000,  0.9181854699999999,  0.7612730599999999 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.5604955400000000,  0.4181854700000000,  0.7387269400000001 ]
  mass: 30.973762
- symbol: Ca # 49
  coordinates: [  0.7560583100000000,  0.4141926100000000,  0.1148231200000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.2439416900000000,  0.9141926100000000,  0.3851768800000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.2439416900000000,  0.5858073900000000,  0.8851768800000001 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.7560583100000000,  0.0858073900000000,  0.6148231199999999 ]
  mass: 40.078000
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

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