Materials id 15004 / Ca3ZrSi2O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-15004-band.png

Phonon DOS

../../_images/mp-15004-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15004-tprops.png

POSCAR.yaml

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

lattice:
- [     7.3506574499999999,     0.0000000000000000,     0.0006318200000000 ] # a
- [     0.0000000000000000,    10.1751055400000006,     0.0000000000000000 ] # b
- [    -0.1937323200000000,     0.0000000000000000,    10.3776960799999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1558786400000000,  0.6084134500000000,  0.9848845899999999 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.8441213600000000,  0.1084134500000000,  0.5151154100000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8441213600000000,  0.3915865500000000,  0.0151154100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1558786400000000,  0.8915865500000000,  0.4848845900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5962635600000000,  0.8898013600000000,  0.5116835800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4037364400000000,  0.3898013600000000,  0.9883164200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4037364400000000,  0.1101986400000000,  0.4883164200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5962635600000000,  0.6101986400000000,  0.0116835800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8786699400000000,  0.8321642700000000,  0.9613142099999999 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1213300600000000,  0.3321642700000000,  0.5386857900000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1213300600000000,  0.1678357300000000,  0.0386857900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8786699400000000,  0.6678357300000000,  0.4613142100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8043447300000000,  0.0014191600000000,  0.7633627800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1956552700000000,  0.5014191600000000,  0.7366372200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6411974700000000,  0.1219636100000000,  0.0286190600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1956552700000000,  0.9985808400000000,  0.2366372200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8548095700000000,  0.7662336000000000,  0.2254732100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1451904300000000,  0.2662336000000000,  0.2745267900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1451904300000000,  0.2337664000000000,  0.7745267900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8548095700000000,  0.7337664000000000,  0.7254732100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6051297600000000,  0.2358297000000000,  0.7449979400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3948702400000000,  0.7358297000000000,  0.7550020600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3948702400000000,  0.7641703000000000,  0.2550020600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6051297600000000,  0.2641703000000000,  0.2449979400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1163392200000000,  0.6054678999999999,  0.2723915900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8836607800000000,  0.1054679000000000,  0.2276084100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8836607800000000,  0.3945321000000000,  0.7276084100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1163392200000000,  0.8945321000000001,  0.7723915900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5846541900000000,  0.9937995100000000,  0.2527219800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4153458100000000,  0.4937995100000000,  0.2472780200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4153458100000000,  0.0062004900000000,  0.7472780200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5846541900000000,  0.5062004900000000,  0.7527219800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6411974700000000,  0.3780363900000000,  0.5286190600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3588025300000000,  0.8780363900000000,  0.9713809400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3588025300000000,  0.6219636100000000,  0.4713809400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8043447300000000,  0.4985808400000000,  0.2633627800000000 ]
  mass: 15.999400
- symbol: Si # 37
  coordinates: [  0.9002457200000000,  0.8651189300000000,  0.8100550800000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.0997542800000000,  0.3651189300000000,  0.6899449200000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.0997542800000000,  0.1348810700000000,  0.1899449200000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.9002457200000000,  0.6348810700000000,  0.3100550800000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.3335226200000000,  0.8765956000000000,  0.8171500800000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.6664773800000000,  0.3765956000000000,  0.6828499200000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.6664773800000000,  0.1234044000000000,  0.1828499200000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.3335226200000000,  0.6234044000000000,  0.3171500800000000 ]
  mass: 28.085500
- symbol: Ca # 45
  coordinates: [  0.1356785800000000,  0.0783694900000000,  0.6123600400000000 ]
  mass: 40.078000
- symbol: Ca # 46
  coordinates: [  0.8643214200000000,  0.5783694900000000,  0.8876399600000000 ]
  mass: 40.078000
- symbol: Ca # 47
  coordinates: [  0.8643214200000000,  0.9216305100000000,  0.3876399600000000 ]
  mass: 40.078000
- symbol: Ca # 48
  coordinates: [  0.1356785800000000,  0.4216305100000000,  0.1123600400000000 ]
  mass: 40.078000
- symbol: Ca # 49
  coordinates: [  0.6179416100000000,  0.6743131900000000,  0.5897657100000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.3820583900000000,  0.1743131900000000,  0.9102342900000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.3820583900000000,  0.3256868100000000,  0.4102342900000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.6179416100000000,  0.8256868100000000,  0.0897657100000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.1263914000000000,  0.6970339500000000,  0.6005950799999999 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.8736086000000000,  0.1970339500000000,  0.8994049200000001 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.8736086000000000,  0.3029660500000000,  0.3994049200000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.1263914000000000,  0.8029660500000000,  0.1005950800000000 ]
  mass: 40.078000
- symbol: Zr # 57
  coordinates: [  0.6225743400000000,  0.4342523600000000,  0.1145416600000000 ]
  mass: 91.224000
- symbol: Zr # 58
  coordinates: [  0.3774256600000000,  0.9342523600000000,  0.3854583400000000 ]
  mass: 91.224000
- symbol: Zr # 59
  coordinates: [  0.3774256600000000,  0.5657476400000000,  0.8854583400000000 ]
  mass: 91.224000
- symbol: Zr # 60
  coordinates: [  0.6225743400000000,  0.0657476400000000,  0.6145416600000000 ]
  mass: 91.224000
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

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.

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