Materials id 3943 / BaTi2O5 / bdt

Phonon band structure

../../_images/mp-3943-band.png

Phonon DOS

../../_images/mp-3943-dos.png

Thermal properties at constant volume

../../_images/mp-3943-tprops.png

POSCAR.yaml

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

lattice:
- [    16.8999669099999998,     0.0000000000000000,    -0.0052878300000000 ] # a
- [     0.0000000000000000,     3.8831835500000000,     0.0000000000000000 ] # b
- [    -2.1436908899999998,     0.0000000000000000,     9.2350555199999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0580420200000000,  0.0000000000000000,  0.2108995700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4419579800000000,  0.5000000000000000,  0.7891004300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2113827600000000,  0.0000000000000000,  0.3784900400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2886172400000000,  0.5000000000000000,  0.6215099600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2650246700000000,  0.0000000000000000,  0.1004168200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2349753300000000,  0.5000000000000000,  0.8995831800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3247185500000000,  0.0000000000000000,  0.8392550500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1752814500000000,  0.5000000000000000,  0.1607449500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0341356400000000,  0.5000000000000000,  0.7088651800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4658643600000000,  0.0000000000000000,  0.2911348200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1076741400000000,  0.0000000000000000,  0.9259981300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3923258600000000,  0.5000000000000000,  0.0740018700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1523168100000000,  0.0000000000000000,  0.6853196100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3476831900000000,  0.5000000000000000,  0.3146803900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5580420200000000,  0.5000000000000000,  0.2108995700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9419579800000000,  0.0000000000000000,  0.7891004300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7113827600000000,  0.5000000000000000,  0.3784900400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7886172400000000,  0.0000000000000000,  0.6215099600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7650246700000000,  0.5000000000000000,  0.1004168200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7349753300000000,  0.0000000000000000,  0.8995831800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8247185500000001,  0.5000000000000000,  0.8392550500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6752814499999999,  0.0000000000000000,  0.1607449500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5341356400000000,  0.0000000000000000,  0.7088651800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9658643600000000,  0.5000000000000000,  0.2911348200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6076741400000000,  0.5000000000000000,  0.9259981300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8923258600000000,  0.0000000000000000,  0.0740018700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6523168100000000,  0.5000000000000000,  0.6853196100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8476831900000000,  0.0000000000000000,  0.3146803900000000 ]
  mass: 15.999400
- symbol: Ti # 31
  coordinates: [  0.1667441100000000,  0.0000000000000000,  0.1953385300000000 ]
  mass: 47.867000
- symbol: Ti # 32
  coordinates: [  0.3332558900000000,  0.5000000000000000,  0.8046614700000000 ]
  mass: 47.867000
- symbol: Ti # 33
  coordinates: [  0.2938935800000000,  0.5000000000000000,  0.1267838100000000 ]
  mass: 47.867000
- symbol: Ti # 34
  coordinates: [  0.2061064200000000,  0.0000000000000000,  0.8732161899999999 ]
  mass: 47.867000
- symbol: Ti # 35
  coordinates: [  0.4612766100000000,  0.5000000000000000,  0.2899908100000000 ]
  mass: 47.867000
- symbol: Ti # 36
  coordinates: [  0.0387233900000000,  0.0000000000000000,  0.7100091900000000 ]
  mass: 47.867000
- symbol: Ti # 37
  coordinates: [  0.6667441100000000,  0.5000000000000000,  0.1953385300000000 ]
  mass: 47.867000
- symbol: Ti # 38
  coordinates: [  0.8332558900000000,  0.0000000000000000,  0.8046614700000000 ]
  mass: 47.867000
- symbol: Ti # 39
  coordinates: [  0.7938935800000000,  0.0000000000000000,  0.1267838100000000 ]
  mass: 47.867000
- symbol: Ti # 40
  coordinates: [  0.7061064200000000,  0.5000000000000000,  0.8732161899999999 ]
  mass: 47.867000
- symbol: Ti # 41
  coordinates: [  0.9612766100000000,  0.0000000000000000,  0.2899908100000000 ]
  mass: 47.867000
- symbol: Ti # 42
  coordinates: [  0.5387233900000000,  0.5000000000000000,  0.7100091900000000 ]
  mass: 47.867000
- symbol: Ba # 43
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 44
  coordinates: [  0.1307173000000000,  0.5000000000000000,  0.4832765300000000 ]
  mass: 137.327000
- symbol: Ba # 45
  coordinates: [  0.3692827000000000,  0.0000000000000000,  0.5167234700000000 ]
  mass: 137.327000
- symbol: Ba # 46
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 47
  coordinates: [  0.6307173000000000,  0.0000000000000000,  0.4832765300000000 ]
  mass: 137.327000
- symbol: Ba # 48
  coordinates: [  0.8692827000000000,  0.5000000000000000,  0.5167234700000000 ]
  mass: 137.327000
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

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