Materials id 555366 / LiHo(PO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-555366-band.png

Phonon DOS

../../_images/mp-555366-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555366-tprops.png

POSCAR.yaml

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

lattice:
- [    16.1968055500000006,     0.0000000000000000,    -0.0067892900000000 ] # a
- [     0.0000000000000000,     7.0067759399999998,     0.0000000000000000 ] # b
- [    -5.6027921899999997,     0.0000000000000000,     7.7147319799999998 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0000000000000000,  0.7079138400000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.2920861600000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.2079138400000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5000000000000000,  0.7920861600000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Ho # 5
  coordinates: [  0.0000000000000000,  0.2053441300000000,  0.2500000000000000 ]
  mass: 164.930320
- symbol: Ho # 6
  coordinates: [  0.0000000000000000,  0.7946558700000000,  0.7500000000000000 ]
  mass: 164.930320
- symbol: Ho # 7
  coordinates: [  0.5000000000000000,  0.7053441300000000,  0.2500000000000000 ]
  mass: 164.930320
- symbol: Ho # 8
  coordinates: [  0.5000000000000000,  0.2946558700000000,  0.7500000000000000 ]
  mass: 164.930320
- symbol: P  # 9
  coordinates: [  0.8636395700000000,  0.4499996100000000,  0.3845664600000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.1449544900000000,  0.1462773500000000,  0.6931917300000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.3550455100000000,  0.6462773500000000,  0.8068082700000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.6449544900000000,  0.3537226500000000,  0.1931917300000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.3636395700000000,  0.0500003900000000,  0.8845664600000001 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.1363604300000000,  0.5500003900000000,  0.6154335399999999 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.6363604300000000,  0.9499996100000000,  0.1154335400000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.8550455100000000,  0.8537226500000000,  0.3068082700000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.3636395700000000,  0.9499996100000000,  0.3845664600000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.6449544900000000,  0.6462773500000000,  0.6931917300000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.8550455100000000,  0.1462773500000000,  0.8068082700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.1449544900000000,  0.8537226500000000,  0.1931917300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.8636395700000000,  0.5500003900000000,  0.8845664600000001 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.6363604300000000,  0.0500003900000000,  0.6154335399999999 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.1363604300000000,  0.4499996100000000,  0.1154335400000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.3550455100000000,  0.3537226500000000,  0.3068082700000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.8451081400000000,  0.6283134600000000,  0.2650574600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0640289300000000,  0.4992135100000000,  0.9256903300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0687862700000000,  0.9218306700000000,  0.2229191000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3451081400000000,  0.8716865400000000,  0.7650574600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8880373800000000,  0.2839477700000000,  0.3163117400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8732187200000000,  0.8841841900000000,  0.4778741500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6267812800000000,  0.3841841900000000,  0.0221258500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3880373800000000,  0.2160522300000000,  0.8163117400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6119626200000000,  0.7839477700000000,  0.1836882600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9312137300000000,  0.0781693300000000,  0.7770809000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7548255000000000,  0.4256044800000000,  0.3505937900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6548918600000000,  0.1283134600000000,  0.2349425400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9359710700000000,  0.4992135100000000,  0.5743096700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9312137300000000,  0.9218306700000000,  0.2770809000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3732187200000000,  0.6158158100000000,  0.9778741500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1119626200000000,  0.7160522300000000,  0.6836882600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9359710700000000,  0.5007864900000000,  0.0743096700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2451745000000000,  0.5743955200000000,  0.6494062100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0687862700000000,  0.0781693300000000,  0.7229191000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7451745000000000,  0.9256044800000000,  0.1494062100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2548255000000000,  0.0743955200000000,  0.8505937900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0640289300000000,  0.5007864900000000,  0.4256903300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1267812800000000,  0.1158158100000000,  0.5221258500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1548918600000000,  0.3716865400000000,  0.7349425400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3451081400000000,  0.1283134600000000,  0.2650574600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5640289300000000,  0.9992135100000000,  0.9256903300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5687862700000000,  0.4218306700000000,  0.2229191000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8451081400000000,  0.3716865400000000,  0.7650574600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3880373800000000,  0.7839477700000000,  0.3163117400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3732187200000000,  0.3841841900000000,  0.4778741500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1267812800000000,  0.8841841900000000,  0.0221258500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8880373800000000,  0.7160522300000000,  0.8163117400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1119626200000000,  0.2839477700000000,  0.1836882600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4312137300000000,  0.5781693300000000,  0.7770809000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2548255000000000,  0.9256044800000000,  0.3505937900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1548918600000000,  0.6283134600000000,  0.2349425400000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4359710700000000,  0.9992135100000000,  0.5743096700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4312137300000000,  0.4218306700000000,  0.2770809000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8732187200000000,  0.1158158100000000,  0.9778741500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6119626200000000,  0.2160522300000000,  0.6836882600000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4359710700000000,  0.0007864900000000,  0.0743096700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7451745000000000,  0.0743955200000000,  0.6494062100000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5687862700000000,  0.5781693300000000,  0.7229191000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.2451745000000000,  0.4256044800000000,  0.1494062100000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7548255000000000,  0.5743955200000000,  0.8505937900000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5640289300000000,  0.0007864900000000,  0.4256903300000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.6267812800000000,  0.6158158100000000,  0.5221258500000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.6548918600000000,  0.8716865400000000,  0.7349425400000000 ]
  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
- 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