Materials id 532727 / K2YZr(PO4)3 / P2_13 (198)

Phonon band structure

../../_images/mp-532727-band.png

Phonon DOS

../../_images/mp-532727-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-532727-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3671254499999996,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.3671254499999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.3671254499999996 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.0671024800000000,  0.0671024800000000,  0.0671024800000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.1970187900000000,  0.6970187900000000,  0.8029812100000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.3029812100000000,  0.3029812100000000,  0.3029812100000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.4328975200000000,  0.9328975200000000,  0.5671024800000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.5671024800000000,  0.4328975200000000,  0.9328975200000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.6970187900000000,  0.8029812100000000,  0.1970187900000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.8029812100000000,  0.1970187900000000,  0.6970187900000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.9328975200000000,  0.5671024800000000,  0.4328975200000000 ]
  mass: 39.098300
- symbol: O  # 9
  coordinates: [  0.9937617500000000,  0.5833823700000000,  0.1471165500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0251947300000000,  0.7894678400000000,  0.2662334200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0437682700000000,  0.9372604700000000,  0.7990876600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0627395300000000,  0.2990876600000000,  0.4562317300000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0754135800000000,  0.1703630600000000,  0.7346352800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0833823700000000,  0.3528834500000000,  0.0062382500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.1471165500000000,  0.9937617500000000,  0.5833823700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1703630600000000,  0.7346352800000000,  0.0754135800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2105321600000000,  0.7662334200000001,  0.4748052700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2009123400000000,  0.5437682700000001,  0.5627395300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2346352800000000,  0.4245864200000000,  0.8296369400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2337665800000000,  0.9748052699999999,  0.2894678400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2662334200000000,  0.0251947300000000,  0.7894678400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2653647200000000,  0.5754135800000000,  0.3296369400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2990876600000000,  0.4562317300000000,  0.0627395300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2894678400000000,  0.2337665800000000,  0.9748052699999999 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3296369400000000,  0.2653647200000000,  0.5754135800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3528834500000000,  0.0062382500000000,  0.0833823700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4166176300000000,  0.6471165500000000,  0.5062382500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4245864200000000,  0.8296369400000000,  0.2346352800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4372604700000000,  0.7009123400000000,  0.9562317299999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4562317300000000,  0.0627395300000000,  0.2990876600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4748052700000000,  0.2105321600000000,  0.7662334200000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5062382500000000,  0.4166176300000000,  0.6471165500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4937617500000000,  0.9166176300000000,  0.8528834500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5251947300000001,  0.7105321600000000,  0.7337665799999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5437682700000001,  0.5627395300000000,  0.2009123400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5627395300000000,  0.2009123400000000,  0.5437682700000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5754135800000000,  0.3296369400000000,  0.2653647200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5833823700000000,  0.1471165500000000,  0.9937617500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6471165500000000,  0.5062382500000000,  0.4166176300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6703630600000000,  0.7653647200000000,  0.9245864200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7105321600000000,  0.7337665799999999,  0.5251947300000001 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7009123400000000,  0.9562317299999999,  0.4372604700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7346352800000000,  0.0754135800000000,  0.1703630600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7337665799999999,  0.5251947300000001,  0.7105321600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7662334200000001,  0.4748052700000000,  0.2105321600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7653647200000000,  0.9245864200000000,  0.6703630600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7990876600000000,  0.0437682700000000,  0.9372604700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7894678400000000,  0.2662334200000000,  0.0251947300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8296369400000000,  0.2346352800000000,  0.4245864200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8528834500000000,  0.4937617500000000,  0.9166176300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9166176300000000,  0.8528834500000000,  0.4937617500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9245864200000000,  0.6703630600000000,  0.7653647200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9372604700000000,  0.7990876600000000,  0.0437682700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9562317299999999,  0.4372604700000000,  0.7009123400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9748052699999999,  0.2894678400000000,  0.2337665800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0062382500000000,  0.0833823700000000,  0.3528834500000000 ]
  mass: 15.999400
- symbol: P  # 57
  coordinates: [  0.0332625700000000,  0.7269011200000000,  0.1301986500000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.1301986500000000,  0.0332625700000000,  0.7269011200000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.2269011200000000,  0.3698013500000000,  0.9667374300000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.2730988800000000,  0.6301986500000000,  0.4667374300000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.3698013500000000,  0.9667374300000000,  0.2269011200000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.4667374300000000,  0.2730988800000000,  0.6301986500000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.5332625700000000,  0.7730988800000000,  0.8698013500000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.6301986500000000,  0.4667374300000000,  0.2730988800000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.7269011200000000,  0.1301986500000000,  0.0332625700000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.7730988800000000,  0.8698013500000000,  0.5332625700000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.8698013500000000,  0.5332625700000000,  0.7730988800000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.9667374300000000,  0.2269011200000000,  0.3698013500000000 ]
  mass: 30.973762
- symbol: Y  # 69
  coordinates: [  0.1460660900000000,  0.3539339100000000,  0.6460660900000000 ]
  mass: 88.905850
- symbol: Y  # 70
  coordinates: [  0.3539339100000000,  0.6460660900000000,  0.1460660900000000 ]
  mass: 88.905850
- symbol: Y  # 71
  coordinates: [  0.6460660900000000,  0.1460660900000000,  0.3539339100000000 ]
  mass: 88.905850
- symbol: Y  # 72
  coordinates: [  0.8539339100000000,  0.8539339100000000,  0.8539339100000000 ]
  mass: 88.905850
- symbol: Zr # 73
  coordinates: [  0.0880337500000000,  0.9119662500000000,  0.4119662500000000 ]
  mass: 91.224000
- symbol: Zr # 74
  coordinates: [  0.4119662500000000,  0.0880337500000000,  0.9119662500000000 ]
  mass: 91.224000
- symbol: Zr # 75
  coordinates: [  0.5880337500000000,  0.5880337500000000,  0.5880337500000000 ]
  mass: 91.224000
- symbol: Zr # 76
  coordinates: [  0.9119662500000000,  0.4119662500000000,  0.0880337500000000 ]
  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
- 73
- 74
- 75
- 76

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