Materials id 560326 / Ba5B3CNO9 / C222_1 (20)

Phonon band structure

../../_images/mp-560326-band.png

Phonon DOS

../../_images/mp-560326-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560326-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4589653600000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.7251775100000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.9584491899999996 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.7413673300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.2586326700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.5000000000000000,  0.3613545300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.3647168600000000,  0.1280080300000000,  0.5647641300000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.5000000000000000,  0.6444265900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.5000000000000000,  0.6386454700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.5000000000000000,  0.3555734100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.6352831400000000,  0.1280080300000000,  0.9352358700000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.6352831400000000,  0.8719919699999999,  0.0647641300000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.3647168600000000,  0.8719919699999999,  0.4352358700000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.2413673300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.7586326700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.0000000000000000,  0.8613545300000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.8647168600000000,  0.6280080300000001,  0.5647641300000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.0000000000000000,  0.1444265900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.0000000000000000,  0.1386454700000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.0000000000000000,  0.8555734100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.1352831400000000,  0.6280080300000001,  0.9352358700000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.1352831400000000,  0.3719919700000000,  0.0647641300000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.8647168600000000,  0.3719919700000000,  0.4352358700000000 ]
  mass: 137.327000
- symbol: B  # 21
  coordinates: [  0.3048424900000000,  0.2102256000000000,  0.9695551400000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.1278010600000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.8721989400000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.3048424900000000,  0.7897744000000000,  0.0304448600000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.6951575100000000,  0.2102256000000000,  0.5304448600000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.6951575100000000,  0.7897744000000000,  0.4695551400000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.8048424900000000,  0.7102256000000000,  0.9695551400000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.6278010600000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.3721989400000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.8048424900000000,  0.2897744000000000,  0.0304448600000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.1951575100000000,  0.7102256000000000,  0.5304448600000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.1951575100000000,  0.2897744000000000,  0.4695551400000000 ]
  mass: 10.811000
- symbol: C  # 33
  coordinates: [  0.5000000000000000,  0.1158462200000000,  0.2500000000000000 ]
  mass: 12.010700
- symbol: C  # 34
  coordinates: [  0.5000000000000000,  0.8841537800000000,  0.7500000000000000 ]
  mass: 12.010700
- symbol: C  # 35
  coordinates: [  0.0000000000000000,  0.6158462200000000,  0.2500000000000000 ]
  mass: 12.010700
- symbol: C  # 36
  coordinates: [  0.0000000000000000,  0.3841537800000000,  0.7500000000000000 ]
  mass: 12.010700
- symbol: N  # 37
  coordinates: [  0.5000000000000000,  0.0355294000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 38
  coordinates: [  0.5000000000000000,  0.9644706000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: N  # 39
  coordinates: [  0.0000000000000000,  0.5355294000000000,  0.2500000000000000 ]
  mass: 14.006700
- symbol: N  # 40
  coordinates: [  0.0000000000000000,  0.4644706000000000,  0.7500000000000000 ]
  mass: 14.006700
- symbol: O  # 41
  coordinates: [  0.6783582500000001,  0.6883092700000000,  0.0115118400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6783582500000001,  0.3116907300000000,  0.9884881599999999 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3550900300000000,  0.2946786000000000,  0.0087682200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.6204621400000000,  0.8522504500000000,  0.3836817900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9941359100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6449099700000001,  0.2946786000000000,  0.4912317800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3795378600000000,  0.1477495500000000,  0.8836817900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.6204621400000000,  0.1477495500000000,  0.6163182100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8076248700000001,  0.0019651900000000,  0.1529296400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1923751300000000,  0.9980348100000000,  0.6529296400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0058640900000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3550900300000000,  0.7053214000000000,  0.9912317800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3216417500000000,  0.3116907300000000,  0.5115118400000001 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3216417500000000,  0.6883092700000000,  0.4884881600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8076248700000001,  0.9980348100000000,  0.8470703600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6449099700000001,  0.7053214000000000,  0.5087682200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1923751300000000,  0.0019651900000000,  0.3470703600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3795378600000000,  0.8522504500000000,  0.1163182100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1783582500000000,  0.1883092700000000,  0.0115118400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1783582500000000,  0.8116907300000000,  0.9884881599999999 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8550900299999999,  0.7946786000000000,  0.0087682200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1204621400000000,  0.3522504500000000,  0.3836817900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4941359100000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1449099700000000,  0.7946786000000000,  0.4912317800000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8795378600000000,  0.6477495500000000,  0.8836817900000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1204621400000000,  0.6477495500000000,  0.6163182100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3076248700000000,  0.5019651900000000,  0.1529296400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.6923751299999999,  0.4980348100000000,  0.6529296400000000 ]
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- symbol: O  # 69
  coordinates: [  0.5058640900000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.8550900299999999,  0.2053214000000000,  0.9912317800000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.8216417499999999,  0.8116907300000000,  0.5115118400000001 ]
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- symbol: O  # 72
  coordinates: [  0.8216417499999999,  0.1883092700000000,  0.4884881600000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.3076248700000000,  0.4980348100000000,  0.8470703600000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.1449099700000000,  0.2053214000000000,  0.5087682200000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.6923751299999999,  0.5019651900000000,  0.3470703600000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.8795378600000000,  0.3522504500000000,  0.1163182100000000 ]
  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
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76

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