Materials id 555646 / BaH4(CO3)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-555646-band.png

Phonon DOS

../../_images/mp-555646-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555646-tprops.png

POSCAR.yaml

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

lattice:
- [     7.4150734299999996,     0.0000000000000000,    -0.0146373500000000 ] # a
- [     0.0000000000000000,    11.0315238799999999,     0.0000000000000000 ] # b
- [    -1.8344529500000000,     0.0000000000000000,     6.7224725599999999 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.7971198200000000,  0.9895752000000000,  0.2060720400000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.2028801800000000,  0.4895752000000000,  0.2939279600000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.7971198200000000,  0.5104248000000000,  0.7060720400000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.2028801800000000,  0.0104248000000000,  0.7939279600000000 ]
  mass: 137.327000
- symbol: H  # 5
  coordinates: [  0.3601217500000000,  0.5217986400000000,  0.7807475400000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.6398782500000000,  0.4782013600000000,  0.2192524600000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.5994071300000000,  0.6152388800000000,  0.2556991100000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.3601217500000000,  0.9782013600000000,  0.2807475400000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.4005928700000000,  0.1152388800000000,  0.2443008900000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.4005928700000000,  0.3847611200000000,  0.7443008900000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.5369034400000000,  0.7553067000000000,  0.0282575700000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.4630965600000000,  0.2553067000000000,  0.4717424300000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.5994071300000000,  0.8847611200000000,  0.7556991100000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.6398782500000000,  0.0217986400000000,  0.7192524600000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.7547683900000000,  0.7850701200000000,  0.5922874000000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.5369034400000000,  0.7446933000000000,  0.5282575700000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.7547683900000000,  0.7149298800000000,  0.0922874000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.2452316100000000,  0.2149298800000000,  0.4077126000000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.4630965600000000,  0.2446933000000000,  0.9717424300000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2452316100000000,  0.2850701200000000,  0.9077126000000000 ]
  mass: 1.007940
- symbol: C  # 21
  coordinates: [  0.9580746800000000,  0.2467494900000000,  0.5088540100000000 ]
  mass: 12.010700
- symbol: C  # 22
  coordinates: [  0.2138554600000000,  0.6997487200000000,  0.9249463300000000 ]
  mass: 12.010700
- symbol: C  # 23
  coordinates: [  0.9580746800000000,  0.2532505100000000,  0.0088540100000000 ]
  mass: 12.010700
- symbol: C  # 24
  coordinates: [  0.0419253200000000,  0.7467494900000000,  0.9911459900000000 ]
  mass: 12.010700
- symbol: C  # 25
  coordinates: [  0.2138554600000000,  0.8002512800000000,  0.4249463300000000 ]
  mass: 12.010700
- symbol: C  # 26
  coordinates: [  0.7861445400000000,  0.1997487200000000,  0.5750536700000000 ]
  mass: 12.010700
- symbol: C  # 27
  coordinates: [  0.0419253200000000,  0.7532505100000000,  0.4911459900000000 ]
  mass: 12.010700
- symbol: C  # 28
  coordinates: [  0.7861445400000000,  0.3002512800000000,  0.0750536700000000 ]
  mass: 12.010700
- symbol: O  # 29
  coordinates: [  0.3504561100000000,  0.2518701700000000,  0.8555056500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3504561100000000,  0.2481298300000000,  0.3555056500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0172644100000000,  0.6408213800000000,  0.4991307100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9827355900000000,  0.1408213800000000,  0.0008692900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9827355900000000,  0.3591786200000000,  0.5008692900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5835033800000000,  0.9688012400000000,  0.8056699000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2353981200000000,  0.5860301400000000,  0.9268970100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9394628400000000,  0.8355914700000000,  0.5360345900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3186565000000000,  0.7223035200000000,  0.3765388800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0172644100000000,  0.8591786200000000,  0.9991307100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6813435000000000,  0.2776964800000000,  0.6234611200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0605371600000000,  0.1644085300000000,  0.4639654100000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6813435000000000,  0.2223035200000000,  0.1234611200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4164966200000000,  0.0311987600000000,  0.1943301000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5835033800000000,  0.5311987600000000,  0.3056699000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6495438900000000,  0.7481298300000000,  0.1444943500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4164966200000000,  0.4688012400000000,  0.6943301000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7646018800000000,  0.0860301400000000,  0.5731029900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0605371600000000,  0.3355914700000000,  0.9639654100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2353981200000000,  0.9139698600000000,  0.4268970100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3186565000000000,  0.7776964800000000,  0.8765388800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7646018800000000,  0.4139698600000000,  0.0731029900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9394628400000000,  0.6644085300000000,  0.0360345900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6495438900000000,  0.7518701700000000,  0.6444943500000000 ]
  mass: 15.999400
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