Materials id 6622 / BaNd2Ti3O10 / Cmcm (63)

Phonon band structure

../../_images/mp-6622-band.png

Phonon DOS

../../_images/mp-6622-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6622-tprops.png

POSCAR.yaml

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

lattice:
- [     3.8903029600000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    28.0111564299999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.6075190399999997 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5000000000000000,  0.3694369500000000,  0.4921080900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.1305630500000000,  0.5078919100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.0000000000000000,  0.1305630500000000,  0.9921080900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5000000000000000,  0.3694369500000000,  0.0078919100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0000000000000000,  0.2924094000000000,  0.4512368200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.5000000000000000,  0.2075906000000000,  0.5487631800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5000000000000000,  0.2075906000000000,  0.9512368200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0000000000000000,  0.2924094000000000,  0.0487631800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0000000000000000,  0.4330612500000000,  0.5544695300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5000000000000000,  0.0669387500000000,  0.4455304700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.5000000000000000,  0.0669387500000000,  0.0544695300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.4330612500000000,  0.9455304700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5000000000000000,  0.0171137500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0000000000000000,  0.4828862500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5000000000000000,  0.1220246000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0000000000000000,  0.3779754000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0000000000000000,  0.3529301800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5000000000000000,  0.1470698200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0000000000000000,  0.8694369500000000,  0.4921080900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5000000000000000,  0.6305630500000000,  0.5078919100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5000000000000000,  0.6305630500000000,  0.9921080900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0000000000000000,  0.8694369500000000,  0.0078919100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.7924094000000000,  0.4512368200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.7075906000000000,  0.5487631800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.7075906000000000,  0.9512368200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5000000000000000,  0.7924094000000000,  0.0487631800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5000000000000000,  0.9330612500000000,  0.5544695300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0000000000000000,  0.5669387500000000,  0.4455304700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0000000000000000,  0.5669387500000000,  0.0544695300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5000000000000000,  0.9330612500000000,  0.9455304700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0000000000000000,  0.5171137500000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5000000000000000,  0.9828862500000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0000000000000000,  0.6220246000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5000000000000000,  0.8779754000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5000000000000000,  0.8529301800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0000000000000000,  0.6470698200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: Ti # 41
  coordinates: [  0.0000000000000000,  0.3541492900000000,  0.4944084000000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.5000000000000000,  0.1458507100000000,  0.5055916000000000 ]
  mass: 47.867000
- symbol: Ti # 43
  coordinates: [  0.5000000000000000,  0.1458507100000000,  0.9944084000000000 ]
  mass: 47.867000
- symbol: Ti # 44
  coordinates: [  0.0000000000000000,  0.3541492900000000,  0.0055916000000000 ]
  mass: 47.867000
- symbol: Ti # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 46
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 47
  coordinates: [  0.5000000000000000,  0.8541492899999999,  0.4944084000000000 ]
  mass: 47.867000
- symbol: Ti # 48
  coordinates: [  0.0000000000000000,  0.6458507100000001,  0.5055916000000000 ]
  mass: 47.867000
- symbol: Ti # 49
  coordinates: [  0.0000000000000000,  0.6458507100000001,  0.9944084000000000 ]
  mass: 47.867000
- symbol: Ti # 50
  coordinates: [  0.5000000000000000,  0.8541492899999999,  0.0055916000000000 ]
  mass: 47.867000
- symbol: Ti # 51
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ba # 53
  coordinates: [  0.0000000000000000,  0.2434190200000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.5000000000000000,  0.2565809800000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.5000000000000000,  0.7434190200000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.0000000000000000,  0.7565809800000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Nd # 57
  coordinates: [  0.0000000000000000,  0.0803506000000000,  0.2500000000000000 ]
  mass: 144.242000
- symbol: Nd # 58
  coordinates: [  0.5000000000000000,  0.4196494000000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 59
  coordinates: [  0.0000000000000000,  0.0725631000000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 60
  coordinates: [  0.5000000000000000,  0.4274369000000000,  0.2500000000000000 ]
  mass: 144.242000
- symbol: Nd # 61
  coordinates: [  0.5000000000000000,  0.5803506000000000,  0.2500000000000000 ]
  mass: 144.242000
- symbol: Nd # 62
  coordinates: [  0.0000000000000000,  0.9196494000000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 63
  coordinates: [  0.5000000000000000,  0.5725631000000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 64
  coordinates: [  0.0000000000000000,  0.9274369000000000,  0.2500000000000000 ]
  mass: 144.242000
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

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