Materials id 556861 / LiY(PO3)4 / C2/c (15)

Phonon band structure

../../_images/mp-556861-band.png

Phonon DOS

../../_images/mp-556861-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556861-tprops.png

POSCAR.yaml

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

lattice:
- [    16.2395533500000013,     0.0000000000000000,    -0.0049885800000000 ] # a
- [     0.0000000000000000,     7.0195421800000002,     0.0000000000000000 ] # b
- [    -5.6372035900000004,     0.0000000000000000,     7.7354307699999998 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.0000000000000000,  0.7927187400000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.2072812600000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.2927187400000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5000000000000000,  0.7072812600000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Y  # 5
  coordinates: [  0.0000000000000000,  0.2954038300000000,  0.2500000000000000 ]
  mass: 88.905850
- symbol: Y  # 6
  coordinates: [  0.0000000000000000,  0.7045961700000000,  0.7500000000000000 ]
  mass: 88.905850
- symbol: Y  # 7
  coordinates: [  0.5000000000000000,  0.7954038300000000,  0.2500000000000000 ]
  mass: 88.905850
- symbol: Y  # 8
  coordinates: [  0.5000000000000000,  0.2045961700000000,  0.7500000000000000 ]
  mass: 88.905850
- symbol: P  # 9
  coordinates: [  0.1453675000000000,  0.6481527500000001,  0.5966275000000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.6365077400000000,  0.4486912200000000,  0.1577576200000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.3634922600000000,  0.5513087800000001,  0.8422423800000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.8546325000000000,  0.3518472500000000,  0.4033725000000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.8634922600000000,  0.9486912199999999,  0.3422423800000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.6453675000000000,  0.8518472499999999,  0.0966275000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.3546325000000000,  0.1481527500000000,  0.9033725000000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.1365077400000000,  0.0513087800000000,  0.6577576200000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.6453675000000000,  0.1481527500000000,  0.5966275000000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.1365077400000000,  0.9486912199999999,  0.1577576200000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.8634922600000000,  0.0513087800000000,  0.8422423800000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.3546325000000000,  0.8518472499999999,  0.4033725000000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.3634922600000000,  0.4486912200000000,  0.3422423800000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.1453675000000000,  0.3518472500000000,  0.0966275000000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.8546325000000000,  0.6481527500000001,  0.9033725000000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.6365077400000000,  0.5513087800000001,  0.6577576200000000 ]
  mass: 30.973762
- symbol: O  # 25
  coordinates: [  0.0640057900000000,  0.0019702600000000,  0.7019339200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2449195200000000,  0.0763083400000000,  0.8411419300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9304776200000000,  0.5809417900000000,  0.0851660200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2550804800000000,  0.5763083400000000,  0.6588580700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0695223800000000,  0.4190582100000000,  0.9148339800000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9359942100000000,  0.9980297400000000,  0.2980660800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6555503300000000,  0.6266445600000000,  0.0763151100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9359942100000000,  0.0019702600000000,  0.7980660800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8730304300000000,  0.3838812800000000,  0.2696390300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6269695700000000,  0.8838812800000000,  0.2303609700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6122806200000001,  0.2830153700000000,  0.0411329300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3444496700000000,  0.3733554400000000,  0.9236848900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.8877193799999999,  0.7830153700000000,  0.4588670700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1555503300000000,  0.8733554400000000,  0.5763151100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3730304300000000,  0.1161187200000000,  0.7696390300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7550804800000001,  0.9236916600000000,  0.1588580700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0640057900000000,  0.9980297400000000,  0.2019339200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8444496700000000,  0.1266445600000000,  0.4236848900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0695223800000000,  0.5809417900000000,  0.4148339800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1122806200000000,  0.2169846300000000,  0.5411329300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1269695700000000,  0.6161187200000000,  0.7303609700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3877193800000000,  0.7169846300000000,  0.9588670700000000 ]
  mass: 15.999400
- symbol: O  # 47
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  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9304776200000000,  0.4190582100000000,  0.5851660200000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.5640057900000000,  0.5019702600000000,  0.7019339200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7449195199999999,  0.5763083400000000,  0.8411419300000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4304776200000000,  0.0809417900000000,  0.0851660200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7550804800000001,  0.0763083400000000,  0.6588580700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.5695223800000000,  0.9190582100000000,  0.9148339800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4359942100000000,  0.4980297400000000,  0.2980660800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1555503300000000,  0.1266445600000000,  0.0763151100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4359942100000000,  0.5019702600000000,  0.7980660800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3730304300000000,  0.8838812800000000,  0.2696390300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1269695700000000,  0.3838812800000000,  0.2303609700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1122806200000000,  0.7830153700000000,  0.0411329300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8444496700000000,  0.8733554400000000,  0.9236848900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.3877193800000000,  0.2830153700000000,  0.4588670700000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.6555503300000000,  0.3733554400000000,  0.5763151100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8730304300000000,  0.6161187200000000,  0.7696390300000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.2550804800000000,  0.4236916600000000,  0.1588580700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.5640057900000000,  0.4980297400000000,  0.2019339200000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.3444496700000000,  0.6266445600000000,  0.4236848900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5695223800000000,  0.0809417900000000,  0.4148339800000000 ]
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- symbol: O  # 68
  coordinates: [  0.6122806200000001,  0.7169846300000000,  0.5411329300000000 ]
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- symbol: O  # 69
  coordinates: [  0.6269695700000000,  0.1161187200000000,  0.7303609700000000 ]
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- symbol: O  # 70
  coordinates: [  0.8877193799999999,  0.2169846300000000,  0.9588670700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2449195200000000,  0.9236916600000000,  0.3411419300000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4304776200000000,  0.9190582100000000,  0.5851660200000000 ]
  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