Materials id 6413 / LiDy(PO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-6413-band.png

Phonon DOS

../../_images/mp-6413-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6413-tprops.png

POSCAR.yaml

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

lattice:
- [    16.2308256200000010,     0.0000000000000000,     0.0076545800000000 ] # a
- [     0.0000000000000000,     7.0107987200000004,     0.0000000000000000 ] # b
- [    -5.6339234700000000,     0.0000000000000000,     7.7268589700000003 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0000000000000000,  0.2075222300000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.7924777700000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.7075222300000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5000000000000000,  0.2924777700000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: O  # 5
  coordinates: [  0.8729172900000000,  0.3847209800000000,  0.4765836000000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.6270827100000000,  0.8847209800000000,  0.0234164000000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.1270827100000000,  0.6152790200000000,  0.5234164000000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3729172900000000,  0.1152790200000000,  0.9765836000000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.9307343100000000,  0.4202769300000000,  0.2761814500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0692656900000000,  0.4202769300000000,  0.2238185500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0692656900000000,  0.5797230700000000,  0.7238185499999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9307343100000000,  0.5797230700000000,  0.7761814500000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3878169100000000,  0.7165745900000000,  0.8169251400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1121830900000000,  0.2165745900000000,  0.6830748600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6121830900000000,  0.2834254100000000,  0.1830748600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8878169100000000,  0.7834254100000000,  0.3169251400000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9358910000000000,  0.0010915600000000,  0.0741700000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.0641090000000000,  0.0010915600000000,  0.4258300000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.0641090000000000,  0.9989084400000000,  0.9258300000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9358910000000000,  0.9989084400000000,  0.5741700000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2549636000000000,  0.5752660600000000,  0.8513601800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2450364000000000,  0.0752660600000000,  0.6486398200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7450364000000000,  0.4247339400000000,  0.1486398200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7549636000000000,  0.9247339400000000,  0.3513601800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3446923000000000,  0.3725580200000000,  0.7653435200000001 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1553077000000000,  0.8725580200000000,  0.7346564799999999 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6553077000000000,  0.6274419800000000,  0.2346564800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8446923000000000,  0.1274419800000000,  0.2653435200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3729172900000000,  0.8847209800000000,  0.4765836000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1270827100000000,  0.3847209800000000,  0.0234164000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6270827100000000,  0.1152790200000000,  0.5234164000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8729172900000000,  0.6152790200000000,  0.9765836000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4307343100000000,  0.9202769300000000,  0.2761814500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5692656900000000,  0.9202769300000000,  0.2238185500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5692656900000000,  0.0797230700000000,  0.7238185499999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4307343100000000,  0.0797230700000000,  0.7761814500000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8878169100000000,  0.2165745900000000,  0.8169251400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6121830900000000,  0.7165745900000000,  0.6830748600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1121830900000000,  0.7834254100000000,  0.1830748600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3878169100000000,  0.2834254100000000,  0.3169251400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4358910000000000,  0.5010915600000000,  0.0741700000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5641090000000000,  0.5010915600000000,  0.4258300000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5641090000000000,  0.4989084400000000,  0.9258300000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4358910000000000,  0.4989084400000000,  0.5741700000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7549636000000000,  0.0752660600000000,  0.8513601800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7450364000000000,  0.5752660600000000,  0.6486398200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2450364000000000,  0.9247339400000000,  0.1486398200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2549636000000000,  0.4247339400000000,  0.3513601800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8446923000000000,  0.8725580200000000,  0.7653435200000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6553077000000000,  0.3725580200000000,  0.7346564799999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.1553077000000000,  0.1274419800000000,  0.2346564800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3446923000000000,  0.6274419800000000,  0.2653435200000000 ]
  mass: 15.999400
- symbol: P  # 53
  coordinates: [  0.8547266700000000,  0.3529404200000000,  0.3060992700000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.6452733300000000,  0.8529404200000000,  0.1939007300000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.1452733300000000,  0.6470595800000000,  0.6939007300000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.3547266700000000,  0.1470595800000000,  0.8060992700000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.8634719500000000,  0.9494171600000000,  0.3849042500000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.6365280500000000,  0.4494171600000000,  0.1150957500000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.1365280500000000,  0.0505828400000000,  0.6150957500000001 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.3634719500000000,  0.5505828400000000,  0.8849042499999999 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.3547266700000000,  0.8529404200000000,  0.3060992700000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.1452733300000000,  0.3529404200000000,  0.1939007300000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.6452733300000000,  0.1470595800000000,  0.6939007300000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.8547266700000000,  0.6470595800000000,  0.8060992700000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.3634719500000000,  0.4494171600000000,  0.3849042500000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.1365280500000000,  0.9494171600000000,  0.1150957500000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.6365280500000000,  0.5505828400000000,  0.6150957500000001 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.8634719500000000,  0.0505828400000000,  0.8849042499999999 ]
  mass: 30.973762
- symbol: Dy # 69
  coordinates: [  0.0000000000000000,  0.7051125100000000,  0.2500000000000000 ]
  mass: 162.500000
- symbol: Dy # 70
  coordinates: [  0.0000000000000000,  0.2948874900000000,  0.7500000000000000 ]
  mass: 162.500000
- symbol: Dy # 71
  coordinates: [  0.5000000000000000,  0.2051125100000000,  0.2500000000000000 ]
  mass: 162.500000
- symbol: Dy # 72
  coordinates: [  0.5000000000000000,  0.7948874900000000,  0.7500000000000000 ]
  mass: 162.500000
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