Materials id 10070 / BaAg(PO3)3 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-10070-band.png

Phonon DOS

../../_images/mp-10070-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10070-tprops.png

POSCAR.yaml

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

lattice:
- [     5.9091089999999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.1176173800000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.2819893600000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5063644500000000,  0.9382417199999999,  0.9320283900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0063644500000000,  0.5617582800000001,  0.0679716100000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4936355500000000,  0.4382417200000000,  0.5679716100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9936355500000000,  0.0617582800000000,  0.4320283900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8291051800000000,  0.8698560000000000,  0.8016112300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3291051800000000,  0.6301440000000000,  0.1983887700000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1708948200000000,  0.3698560000000000,  0.6983887700000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6708948200000000,  0.1301440000000000,  0.3016112300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1873978200000000,  0.6996971900000000,  0.6272379100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6873978200000000,  0.8003028100000000,  0.3727620900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8126021800000000,  0.1996971900000000,  0.8727620900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3126021800000000,  0.3003028100000000,  0.1272379100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.6171702999999999,  0.7011065000000000,  0.6129804599999999 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1171703000000000,  0.7988935000000000,  0.3870195400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3828297000000000,  0.2011065000000000,  0.8870195400000001 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8828297000000001,  0.2988935000000000,  0.1129804600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8365266300000000,  0.5563679300000000,  0.8194551600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3365266300000000,  0.9436320700000000,  0.1805448400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.1634733700000000,  0.0563679300000000,  0.6805448400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6634733700000000,  0.4436320700000000,  0.3194551600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8895838200000000,  0.2807884100000000,  0.4201669700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3895838200000000,  0.2192115900000000,  0.5798330300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1104161800000000,  0.7807884100000000,  0.0798330300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6104161800000000,  0.7192115900000000,  0.9201669700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0834076200000000,  0.1788562800000000,  0.2625875500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5834076200000000,  0.3211437200000000,  0.7374124500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9165923800000000,  0.6788562800000000,  0.2374124500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4165923800000000,  0.8211437200000000,  0.7625875500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0794119500000000,  0.4020469500000000,  0.2742607300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5794119500000000,  0.0979530500000000,  0.7257392700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9205880500000000,  0.9020469500000000,  0.2257392700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4205880500000000,  0.5979530500000000,  0.7742607300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.9873675200000001,  0.5002157000000000,  0.4502676500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4873675200000000,  0.9997843000000000,  0.5497323500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0126324800000000,  0.0002157000000000,  0.0497323500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5126324799999999,  0.4997843000000000,  0.9502676500000000 ]
  mass: 15.999400
- symbol: P  # 37
  coordinates: [  0.6069236600000000,  0.8475868900000000,  0.8568958100000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.1069236600000000,  0.6524131100000000,  0.1431041900000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.3930763400000000,  0.3475868900000000,  0.6431041900000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.8930763400000000,  0.1524131100000000,  0.3568958100000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.4103498700000000,  0.7043053400000000,  0.6849692800000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.9103498700000000,  0.7956946600000000,  0.3150307200000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.5896501300000000,  0.2043053400000000,  0.8150307200000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.0896501300000000,  0.2956946600000000,  0.1849692800000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.6116734300000000,  0.5861193900000000,  0.8691657300000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.1116734300000000,  0.9138806100000000,  0.1308342700000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.3883265700000000,  0.0861193900000000,  0.6308342700000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.8883265700000000,  0.4138806100000000,  0.3691657300000000 ]
  mass: 30.973762
- symbol: Ag # 49
  coordinates: [  0.6026287900000000,  0.4815125600000000,  0.1337723600000000 ]
  mass: 107.868200
- symbol: Ag # 50
  coordinates: [  0.1026287900000000,  0.0184874400000000,  0.8662276400000000 ]
  mass: 107.868200
- symbol: Ag # 51
  coordinates: [  0.3973712100000000,  0.9815125600000000,  0.3662276400000000 ]
  mass: 107.868200
- symbol: Ag # 52
  coordinates: [  0.8973712100000000,  0.5184874400000000,  0.6337723600000000 ]
  mass: 107.868200
- symbol: Ba # 53
  coordinates: [  0.5972847300000000,  0.1100609600000000,  0.0809497100000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.0972847300000000,  0.3899390400000000,  0.9190502900000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.4027152700000000,  0.6100609600000000,  0.4190502900000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.9027152700000000,  0.8899390400000000,  0.5809497100000000 ]
  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
- 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