Materials id 557756 / Li4Zn(PO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-557756-band.png

Phonon DOS

../../_images/mp-557756-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557756-tprops.png

POSCAR.yaml

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

lattice:
- [     8.0928593800000002,     0.0000000000000000,    -0.0101749100000000 ] # a
- [     0.0000000000000000,    10.2558614899999991,     0.0000000000000000 ] # b
- [    -2.0520084399999998,     0.0000000000000000,     7.8144224500000004 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.4780040300000000,  0.9247136600000000,  0.7277481700000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.8491623000000000,  0.3479775600000000,  0.8476107300000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1508377000000000,  0.8479775600000000,  0.6523892700000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5219959700000000,  0.0752863400000000,  0.2722518300000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.4780040300000000,  0.5752863400000000,  0.2277481700000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.1508377000000000,  0.6520224400000000,  0.1523892700000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3993587900000000,  0.8365753400000000,  0.4009091700000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3432736800000000,  0.1621057900000000,  0.8415766700000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.5219959700000000,  0.4247136600000000,  0.7722518300000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.8491623000000000,  0.1520224400000000,  0.3476107300000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.6567263200000000,  0.6621057900000000,  0.6584233300000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.3432736800000000,  0.3378942100000000,  0.3415766700000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.6006412100000000,  0.1634246600000000,  0.5990908300000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.6567263200000000,  0.8378942100000000,  0.1584233300000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.6006412100000000,  0.3365753400000000,  0.0990908300000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.3993587900000000,  0.6634246600000000,  0.9009091700000000 ]
  mass: 6.941000
- symbol: Zn # 17
  coordinates: [  0.0906134100000000,  0.1563195900000000,  0.0895658900000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.0906134100000000,  0.3436804100000000,  0.5895658900000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.9093865900000000,  0.8436804100000000,  0.9104341100000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.9093865900000000,  0.6563195900000000,  0.4104341100000000 ]
  mass: 65.409000
- symbol: P  # 21
  coordinates: [  0.7692064500000000,  0.9074869100000000,  0.5348915300000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.2307935500000000,  0.0925130900000000,  0.4651084700000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7094127800000000,  0.0914242400000000,  0.9719821100000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.2905872200000000,  0.5914242400000000,  0.5280178900000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.7692064500000000,  0.5925130900000000,  0.0348915300000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.7094127800000000,  0.4085757600000000,  0.4719821100000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.2905872200000000,  0.9085757600000000,  0.0280178900000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.2307935500000000,  0.4074869100000000,  0.9651084700000000 ]
  mass: 30.973762
- symbol: O  # 29
  coordinates: [  0.3830135200000000,  0.3441554000000000,  0.9111462500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3391774400000000,  0.6518007200000000,  0.3716622500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7560174900000000,  0.9454714100000000,  0.0100700800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2439825100000000,  0.0545285900000000,  0.9899299200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6169864800000000,  0.8441554000000000,  0.5888537500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6608225599999999,  0.1518007200000000,  0.1283377500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8079308300000000,  0.6696773000000000,  0.8835228700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5584306000000000,  0.4006685500000000,  0.3101425700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6608225599999999,  0.3481992800000000,  0.6283377500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0681321900000000,  0.1015744000000000,  0.3126721800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7253027900000000,  0.0492216900000000,  0.4774868800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9318678100000000,  0.8984256000000000,  0.6873278200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7253027900000000,  0.4507783100000000,  0.9774868799999999 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6169864800000000,  0.6558446000000000,  0.0888537500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2746972100000000,  0.5492216900000000,  0.0225131200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3830135200000000,  0.1558446000000000,  0.4111462500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8627276699999999,  0.3328752900000000,  0.4351658300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8079308300000000,  0.8303227000000000,  0.3835228700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1920691700000000,  0.3303227000000000,  0.1164771300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1372723300000000,  0.8328752900000000,  0.0648341700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1920691700000000,  0.1696773000000000,  0.6164771300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7560174900000000,  0.5545285900000000,  0.5100700800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4415694000000000,  0.9006685500000000,  0.1898574300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8627276699999999,  0.1671247100000000,  0.9351658300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2746972100000000,  0.9507783100000000,  0.5225131200000001 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9318678100000000,  0.6015744000000000,  0.1873278200000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1372723300000000,  0.6671247100000000,  0.5648341700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.2439825100000000,  0.4454714100000000,  0.4899299200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0681321900000000,  0.3984256000000000,  0.8126721800000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3391774400000000,  0.8481992800000000,  0.8716622500000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5584306000000000,  0.0993314500000000,  0.8101425700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4415694000000000,  0.5993314500000000,  0.6898574300000000 ]
  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

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