Materials id 6824 / Na2ZrSi4O11 / C2/c (15)

Phonon band structure

../../_images/mp-6824-band.png

Phonon DOS

../../_images/mp-6824-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6824-tprops.png

POSCAR.yaml

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

lattice:
- [    11.0892325899999999,     0.0000000000000000,     0.0012760100000000 ] # a
- [     0.0000000000000000,    10.1485981100000000,     0.0000000000000000 ] # b
- [    -1.5660447700000000,     0.0000000000000000,     8.4703603399999992 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2890921100000000,  0.9143816000000000,  0.6469074700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7109078900000000,  0.9143816000000000,  0.8530925300000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7109078900000000,  0.0856184000000000,  0.3530925300000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2890921100000000,  0.0856184000000000,  0.1469074700000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2397958300000000,  0.8664631900000000,  0.3035982000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7602041700000000,  0.8664631900000000,  0.1964018000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7602041700000000,  0.1335368100000000,  0.6964018000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2397958300000000,  0.1335368100000000,  0.8035982000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5563014900000000,  0.2686010700000000,  0.4679110600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4436985100000000,  0.2686010700000000,  0.0320889400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4436985100000000,  0.7313989300000000,  0.5320889400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5563014900000000,  0.7313989300000000,  0.9679110600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6145059300000000,  0.1401050600000000,  0.9144706800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.3854940700000000,  0.1401050600000000,  0.5855293200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5000000000000000,  0.6584769000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5000000000000000,  0.3415231000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1432091000000000,  0.1012601200000000,  0.5050132400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8567909000000000,  0.1012601200000000,  0.9949867600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8567909000000000,  0.8987398800000000,  0.4949867600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1432091000000000,  0.8987398800000000,  0.0050132400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6145059300000000,  0.8598949400000000,  0.4144706800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3854940700000000,  0.8598949400000000,  0.0855293200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7890921100000000,  0.4143816000000000,  0.6469074700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2109078900000000,  0.4143816000000000,  0.8530925300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2109078900000000,  0.5856184000000000,  0.3530925300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7890921100000000,  0.5856184000000000,  0.1469074700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7397958300000000,  0.3664631900000000,  0.3035982000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2602041700000000,  0.3664631900000000,  0.1964018000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2602041700000000,  0.6335368100000000,  0.6964018000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7397958300000000,  0.6335368100000000,  0.8035982000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0563014900000000,  0.7686010700000000,  0.4679110600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9436985100000000,  0.7686010700000000,  0.0320889400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9436985100000000,  0.2313989300000000,  0.5320889400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0563014900000000,  0.2313989300000000,  0.9679110600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1145059300000000,  0.6401050600000000,  0.9144706800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8854940700000000,  0.6401050600000000,  0.5855293200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0000000000000000,  0.1584769000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0000000000000000,  0.8415231000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6432091000000000,  0.6012601200000000,  0.5050132400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3567909000000000,  0.6012601200000000,  0.9949867600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3567909000000000,  0.3987398800000000,  0.4949867600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6432091000000000,  0.3987398800000000,  0.0050132400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1145059300000000,  0.3598949400000000,  0.4144706800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8854940700000000,  0.3598949400000000,  0.0855293200000000 ]
  mass: 15.999400
- symbol: Na # 45
  coordinates: [  0.5000000000000000,  0.5758056800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.5000000000000000,  0.4241943200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.5000000000000000,  0.8932592800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.5000000000000000,  0.1067407200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.0000000000000000,  0.0758056800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.0000000000000000,  0.9241943200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.0000000000000000,  0.3932592800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.0000000000000000,  0.6067407200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Si # 53
  coordinates: [  0.7353281000000000,  0.9291476900000000,  0.3595870200000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.2646719000000000,  0.0708523100000000,  0.6404129800000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.7353281000000000,  0.0708523100000000,  0.8595870200000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.5497626200000000,  0.2829191400000000,  0.9276331799999999 ]
  mass: 28.085500
- symbol: Si # 57
  coordinates: [  0.4502373800000000,  0.2829191400000000,  0.5723668200000001 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.4502373800000000,  0.7170808600000000,  0.0723668200000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.5497626200000000,  0.7170808600000000,  0.4276331800000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.2646719000000000,  0.9291476900000000,  0.1404129800000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.2353281000000000,  0.4291476900000000,  0.3595870200000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.7646719000000000,  0.5708523100000000,  0.6404129800000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.2353281000000000,  0.5708523100000000,  0.8595870200000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.0497626200000000,  0.7829191400000000,  0.9276331799999999 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.9502373800000000,  0.7829191400000000,  0.5723668200000001 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.9502373800000000,  0.2170808600000000,  0.0723668200000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.0497626200000000,  0.2170808600000000,  0.4276331800000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.7646719000000000,  0.4291476900000000,  0.1404129800000000 ]
  mass: 28.085500
- symbol: Zr # 69
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 91.224000
- symbol: Zr # 70
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 91.224000
- symbol: Zr # 71
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 91.224000
- symbol: Zr # 72
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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