Materials id 559747 / La2Ti2SiO9 / C2/m (12)

Phonon band structure

../../_images/mp-559747-band.png

Phonon DOS

../../_images/mp-559747-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559747-tprops.png

POSCAR.yaml

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

lattice:
- [    16.9571868499999994,     0.0000000000000000,     0.0450441200000000 ] # a
- [     0.0000000000000000,     5.7229070999999996,     0.0000000000000000 ] # b
- [    -2.7580383500000001,     0.0000000000000000,     7.0886747000000003 ] # c
points:
- symbol: La # 1
  coordinates: [  0.7117365300000000,  0.5000000000000000,  0.3053233600000000 ]
  mass: 138.905470
- symbol: La # 2
  coordinates: [  0.7882634700000000,  0.0000000000000000,  0.6946766400000000 ]
  mass: 138.905470
- symbol: La # 3
  coordinates: [  0.6051716100000000,  0.5000000000000000,  0.6943248500000000 ]
  mass: 138.905470
- symbol: La # 4
  coordinates: [  0.8948283900000000,  0.0000000000000000,  0.3056751500000000 ]
  mass: 138.905470
- symbol: La # 5
  coordinates: [  0.2117365300000000,  0.0000000000000000,  0.3053233600000000 ]
  mass: 138.905470
- symbol: La # 6
  coordinates: [  0.2882634700000000,  0.5000000000000000,  0.6946766400000000 ]
  mass: 138.905470
- symbol: La # 7
  coordinates: [  0.1051716100000000,  0.0000000000000000,  0.6943248500000000 ]
  mass: 138.905470
- symbol: La # 8
  coordinates: [  0.3948283900000000,  0.5000000000000000,  0.3056751500000000 ]
  mass: 138.905470
- symbol: Ti # 9
  coordinates: [  0.0000000000000000,  0.2411167400000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.9181428300000000,  0.5000000000000000,  0.5497901700000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.5818571700000000,  0.0000000000000000,  0.4502098300000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.0000000000000000,  0.7588832599999999,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 13
  coordinates: [  0.5000000000000000,  0.7411167400000001,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 14
  coordinates: [  0.4181428300000000,  0.0000000000000000,  0.5497901700000000 ]
  mass: 47.867000
- symbol: Ti # 15
  coordinates: [  0.0818571700000000,  0.5000000000000000,  0.4502098300000000 ]
  mass: 47.867000
- symbol: Ti # 16
  coordinates: [  0.5000000000000000,  0.2588832600000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Si # 17
  coordinates: [  0.8379365100000000,  0.5000000000000000,  0.0206312200000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6620634900000000,  0.0000000000000000,  0.9793687800000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.3379365100000000,  0.0000000000000000,  0.0206312200000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.1620634900000000,  0.5000000000000000,  0.9793687800000000 ]
  mass: 28.085500
- symbol: O  # 21
  coordinates: [  0.6177193700000000,  0.7545002100000000,  0.0146286100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8385910200000000,  0.7412617500000001,  0.5170746500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8473541300000000,  0.5000000000000000,  0.2403872600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7433618200000000,  0.5000000000000000,  0.8698923300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5271343500000000,  0.0000000000000000,  0.1863221600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6526458700000000,  0.0000000000000000,  0.7596127400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5238295600000000,  0.5000000000000000,  0.1805050000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.7232798600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8385910200000000,  0.2587382500000000,  0.5170746500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8822806300000000,  0.7454997900000000,  0.9853713900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6177193700000000,  0.2454997900000000,  0.0146286100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9728656500000000,  0.5000000000000000,  0.8136778400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.7566381800000000,  0.0000000000000000,  0.1301076700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6614089800000000,  0.7587382499999999,  0.4829253500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9761704400000000,  0.0000000000000000,  0.8194950000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.2767201400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6614089800000000,  0.2412617500000000,  0.4829253500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8822806300000000,  0.2545002100000000,  0.9853713900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1177193700000000,  0.2545002100000000,  0.0146286100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3385910200000000,  0.2412617500000000,  0.5170746500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3473541300000000,  0.0000000000000000,  0.2403872600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2433618200000000,  0.0000000000000000,  0.8698923300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0271343500000000,  0.5000000000000000,  0.1863221600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1526458700000000,  0.5000000000000000,  0.7596127400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0238295600000000,  0.0000000000000000,  0.1805050000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5000000000000000,  0.2232798600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3385910200000000,  0.7587382499999999,  0.5170746500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3822806300000000,  0.2454997900000000,  0.9853713900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1177193700000000,  0.7454997900000000,  0.0146286100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4728656500000000,  0.0000000000000000,  0.8136778400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2566381800000000,  0.5000000000000000,  0.1301076700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1614089800000000,  0.2587382500000000,  0.4829253500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4761704400000000,  0.5000000000000000,  0.8194950000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5000000000000000,  0.7767201400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1614089800000000,  0.7412617500000001,  0.4829253500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3822806300000000,  0.7545002100000000,  0.9853713900000000 ]
  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

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