Materials id 10499 / LiZr2(PO4)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-10499-band.png

Phonon DOS

../../_images/mp-10499-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-10499-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8613919299999999,     0.0000000000000000,     0.0106032800000000 ] # a
- [     0.0000000000000000,     8.9721941300000001,     0.0000000000000000 ] # b
- [    -8.6973922500000000,     0.0000000000000000,    12.4162304999999993 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.9689710400000000,  0.7756990300000000,  0.6783479400000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0310289600000000,  0.2756990300000000,  0.8216520600000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.0310289600000000,  0.2243009700000000,  0.3216520600000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.9689710400000000,  0.7243009700000000,  0.1783479400000000 ]
  mass: 6.941000
- symbol: O  # 5
  coordinates: [  0.7066968400000000,  0.2116671200000000,  0.3320943700000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4413514500000000,  0.3542115900000000,  0.0630143600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5586485500000000,  0.8542115900000000,  0.4369856400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5586485500000000,  0.6457884100000000,  0.9369856400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.4413514500000000,  0.1457884100000000,  0.5630143600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5947014400000000,  0.4772819900000000,  0.2742363100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4052985600000000,  0.9772819900000000,  0.2257636900000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.4052985600000000,  0.5227180100000000,  0.7257636900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7973021800000000,  0.8944547800000000,  0.3545261800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7973021800000000,  0.6055452200000000,  0.8545261800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2026978200000000,  0.1055452200000000,  0.6454738200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5169389100000000,  0.6669297900000000,  0.0886364100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4830610900000000,  0.1669297900000000,  0.4113635900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4830610900000000,  0.3330702100000000,  0.9113635900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5169389100000000,  0.8330702100000000,  0.5886364100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2933031600000000,  0.7116671200000000,  0.1679056300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5947014400000000,  0.0227180100000000,  0.7742363100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2026978200000000,  0.3944547800000000,  0.1454738200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7066968400000000,  0.2883328800000000,  0.8320943700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2933031600000000,  0.7883328800000000,  0.6679056300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1794908200000000,  0.5821370900000000,  0.5306708800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8205091799999999,  0.0821370900000000,  0.9693291200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8205091799999999,  0.4178629100000000,  0.4693291200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1794908200000000,  0.9178629100000000,  0.0306708800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0015437800000000,  0.7468417400000000,  0.3203480300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9984562200000000,  0.2468417400000000,  0.1796519700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9984562200000000,  0.2531582600000000,  0.6796519700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0015437800000000,  0.7531582600000000,  0.8203480300000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3896285400000000,  0.6377133699999999,  0.4432142200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6103714600000000,  0.1377133700000000,  0.0567857800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1401863000000000,  0.5566978800000000,  0.9653863200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3896285400000000,  0.8622866300000001,  0.9432142200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9192601900000000,  0.4036445800000000,  0.3436420600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0807398100000000,  0.9036445800000000,  0.1563579400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0807398100000000,  0.5963554200000000,  0.6563579400000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9192601900000000,  0.0963554200000000,  0.8436420600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0559836800000000,  0.5201952000000000,  0.2271567600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9440163200000000,  0.0201952000000000,  0.2728432400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9440163200000000,  0.4798048000000000,  0.7728432400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0559836800000000,  0.9798048000000000,  0.7271567600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2667539500000000,  0.3356178300000000,  0.4190402500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7332460500000000,  0.8356178300000000,  0.0809597500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.7332460500000000,  0.6643821700000000,  0.5809597500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2667539500000000,  0.1643821700000000,  0.9190402500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1401863000000000,  0.9433021200000000,  0.4653863200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8598137000000000,  0.4433021200000000,  0.0346136800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8598137000000000,  0.0566978800000000,  0.5346136800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6103714600000000,  0.3622866300000000,  0.5567857800000000 ]
  mass: 15.999400
- symbol: P  # 53
  coordinates: [  0.5470498900000000,  0.7506329000000000,  0.0122358600000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.4529501100000000,  0.2506329000000000,  0.4877641400000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.5470498900000000,  0.7493671000000000,  0.5122358600000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.2432584100000000,  0.8773077300000000,  0.1463369300000000 ]
  mass: 30.973762
- symbol: P  # 57
  coordinates: [  0.7567415900000000,  0.3773077300000000,  0.3536630700000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.7567415900000000,  0.1226922700000000,  0.8536630700000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.2432584100000000,  0.6226922700000000,  0.6463369300000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.9701734200000000,  0.5991828500000000,  0.8551185100000001 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.0298265800000000,  0.0991828500000000,  0.6448814899999999 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.0298265800000000,  0.4008171500000000,  0.1448814900000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.9701734200000000,  0.9008171500000000,  0.3551185100000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.4529501100000000,  0.2493671000000000,  0.9877641400000000 ]
  mass: 30.973762
- symbol: Zr # 65
  coordinates: [  0.1437952500000000,  0.5452432300000000,  0.3893051000000000 ]
  mass: 91.224000
- symbol: Zr # 66
  coordinates: [  0.3706595500000000,  0.5249030600000000,  0.1218234800000000 ]
  mass: 91.224000
- symbol: Zr # 67
  coordinates: [  0.6293404500000001,  0.0249030600000000,  0.3781765200000000 ]
  mass: 91.224000
- symbol: Zr # 68
  coordinates: [  0.6293404500000001,  0.4750969400000000,  0.8781765200000000 ]
  mass: 91.224000
- symbol: Zr # 69
  coordinates: [  0.3706595500000000,  0.9750969400000000,  0.6218234800000000 ]
  mass: 91.224000
- symbol: Zr # 70
  coordinates: [  0.1437952500000000,  0.9547567700000000,  0.8893051000000000 ]
  mass: 91.224000
- symbol: Zr # 71
  coordinates: [  0.8562047500000000,  0.4547567700000000,  0.6106949000000000 ]
  mass: 91.224000
- symbol: Zr # 72
  coordinates: [  0.8562047500000000,  0.0452432300000000,  0.1106949000000000 ]
  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

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