Materials id 558209 / Ca3Mg(SiO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-558209-band.png

Phonon DOS

../../_images/mp-558209-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558209-tprops.png

POSCAR.yaml

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

lattice:
- [     9.3480027799999998,     0.0000000000000000,    -0.0008028500000000 ] # a
- [     0.0000000000000000,     5.2860548200000004,     0.0000000000000000 ] # b
- [    -0.5449630100000000,     0.0000000000000000,    13.2151549900000003 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.5770843100000000,  0.7415250000000000,  0.9021269100000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.7822279700000000,  0.3246689400000000,  0.2422919100000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.7822279700000000,  0.1753310600000000,  0.7422919100000001 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.2177720300000000,  0.6753310600000000,  0.7577080899999999 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.0720848800000000,  0.2301910300000000,  0.9215863200000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.5770843100000000,  0.7584750000000000,  0.4021269100000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.2177720300000000,  0.8246689400000000,  0.2577080900000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.0720848800000000,  0.2698089700000000,  0.4215863200000000 ]
  mass: 40.078000
- symbol: Ca # 9
  coordinates: [  0.9279151200000000,  0.7698089700000000,  0.0784136800000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.4229156900000000,  0.2415250000000000,  0.5978730900000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.4229156900000000,  0.2584750000000000,  0.0978730900000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.9279151200000000,  0.7301910300000000,  0.5784136800000000 ]
  mass: 40.078000
- symbol: Mg # 13
  coordinates: [  0.7456561300000000,  0.2598212700000000,  0.9954749100000000 ]
  mass: 24.305000
- symbol: Mg # 14
  coordinates: [  0.7456561300000000,  0.2401787300000000,  0.4954749100000000 ]
  mass: 24.305000
- symbol: Mg # 15
  coordinates: [  0.2543438700000000,  0.7598212700000000,  0.5045250900000000 ]
  mass: 24.305000
- symbol: Mg # 16
  coordinates: [  0.2543438700000000,  0.7401787300000000,  0.0045250900000000 ]
  mass: 24.305000
- symbol: Si # 17
  coordinates: [  0.0935855100000000,  0.2256158900000000,  0.6430185000000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.3962950800000000,  0.2253561000000000,  0.8674751100000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.9064144900000000,  0.7743841100000000,  0.3569815000000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.0935855100000000,  0.2743841100000000,  0.1430185000000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.6037049200000000,  0.7253560999999999,  0.6325248900000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.3962950800000000,  0.2746439000000000,  0.3674751100000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.9064144900000000,  0.7256158900000000,  0.8569815000000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.6037049200000000,  0.7746439000000001,  0.1325248900000000 ]
  mass: 28.085500
- symbol: O  # 25
  coordinates: [  0.1885998500000000,  0.9708354500000000,  0.6289985500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2995588400000000,  0.4070607100000000,  0.9395495900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7004411600000000,  0.9070607100000000,  0.5604504100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9347626600000000,  0.8102830800000000,  0.7421261500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8114001500000000,  0.4708354500000000,  0.8710014500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9347626600000000,  0.6897169200000000,  0.2421261500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8268580900000000,  0.9614123300000000,  0.9152967800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3989770600000000,  0.1358236600000000,  0.2582365200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2995588400000000,  0.0929392900000000,  0.4395495900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0594751300000000,  0.6992725200000000,  0.9233970100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8114001500000000,  0.0291645500000000,  0.3710014500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8268580900000000,  0.5385876700000000,  0.4152967800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9405248700000000,  0.1992725200000000,  0.5766029900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6750059300000000,  0.0596503400000000,  0.1263131000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0652373400000000,  0.3102830800000000,  0.7578738500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6010229400000000,  0.8641763400000000,  0.7417634800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4470722400000000,  0.7882160100000000,  0.0724053200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0594751300000000,  0.8007274800000000,  0.4233970100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5529277600000000,  0.2117839900000000,  0.9275946800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7004411600000000,  0.5929392900000000,  0.0604504100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3249940700000000,  0.9403496600000000,  0.8736869000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6010229400000000,  0.6358236600000000,  0.2417634800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1731419100000000,  0.4614123300000000,  0.5847032200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5529277600000000,  0.2882160100000000,  0.4275946800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0652373400000000,  0.1897169200000000,  0.2578738500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6750059300000000,  0.4403496600000000,  0.6263131000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3249940700000000,  0.5596503400000000,  0.3736869000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1885998500000000,  0.5291645500000000,  0.1289985500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1731419100000000,  0.0385876700000000,  0.0847032200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3989770600000000,  0.3641763400000000,  0.7582365200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9405248700000000,  0.3007274800000000,  0.0766029900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4470722400000000,  0.7117839900000000,  0.5724053200000000 ]
  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