Materials id 23838 / Zn2PH2CO7 / P2_1/c (14)

Phonon band structure

../../_images/mp-23838-band.png

Phonon DOS

../../_images/mp-23838-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23838-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8483301499999998,     0.0000000000000000,    -0.0478186600000000 ] # a
- [     0.0000000000000000,     4.7870458100000004,     0.0000000000000000 ] # b
- [    -6.1250189500000003,     0.0000000000000000,    14.0559417700000004 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.7895256000000000,  0.4955812000000000,  0.5370611199999999 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.2104744000000000,  0.9955812000000001,  0.9629388800000001 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.2104744000000000,  0.5044187999999999,  0.4629388800000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.7895256000000000,  0.0044188000000000,  0.0370611200000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.6367924900000000,  0.2553177200000000,  0.5334255700000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.6367924900000000,  0.2446822800000000,  0.0334255700000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.3632075100000000,  0.7553177200000000,  0.9665744300000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.3632075100000000,  0.7446822800000000,  0.4665744300000000 ]
  mass: 1.007940
- symbol: C  # 9
  coordinates: [  0.0672956200000000,  0.3778544200000000,  0.0072589400000000 ]
  mass: 12.010700
- symbol: C  # 10
  coordinates: [  0.9327043800000000,  0.8778544200000000,  0.4927410600000000 ]
  mass: 12.010700
- symbol: C  # 11
  coordinates: [  0.9327043800000000,  0.6221455800000000,  0.9927410600000000 ]
  mass: 12.010700
- symbol: C  # 12
  coordinates: [  0.0672956200000000,  0.1221455800000000,  0.5072589400000000 ]
  mass: 12.010700
- symbol: O  # 13
  coordinates: [  0.7050951200000000,  0.1560975600000000,  0.9966526300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6903526500000000,  0.7082956400000000,  0.6969864700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6903526500000000,  0.7917043600000000,  0.1969864700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3096473500000000,  0.2917043600000000,  0.3030135300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3382561500000000,  0.6629219800000000,  0.7170366300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6617438500000000,  0.1629219800000000,  0.7829633700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6617438500000000,  0.3370780200000000,  0.2829633700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3096473500000000,  0.2082956400000000,  0.8030135300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.1097542900000000,  0.6470870100000000,  0.7867278400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8902457100000000,  0.1470870100000000,  0.7132721600000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8902457100000000,  0.3529129900000000,  0.2132721600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1097542900000000,  0.8529129900000000,  0.2867278400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4550980100000000,  0.6499415500000000,  0.8953586000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5449019899999999,  0.1499415500000000,  0.6046414000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5449019899999999,  0.3500584500000000,  0.1046414000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4550980100000000,  0.8500584500000000,  0.3953586000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9289559900000000,  0.7682628700000000,  0.5670178500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0710440100000000,  0.2682628700000000,  0.9329821500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0710440100000000,  0.2317371300000000,  0.4329821500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9289559900000000,  0.7317371300000000,  0.0670178500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8368431500000000,  0.8013084200000000,  0.4078052800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1631568500000000,  0.3013084200000000,  0.0921947200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1631568500000000,  0.1986915800000000,  0.5921947200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8368431500000000,  0.6986915800000000,  0.9078052800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2949048800000000,  0.8439024400000000,  0.0033473700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7050951200000000,  0.3439024400000000,  0.4966526300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3382561500000000,  0.8370780200000000,  0.2170366300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2949048800000000,  0.6560975600000000,  0.5033473700000000 ]
  mass: 15.999400
- symbol: P  # 41
  coordinates: [  0.3047248100000000,  0.9686778400000000,  0.3017781200000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.6952751900000000,  0.4686778400000000,  0.1982218800000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.6952751900000000,  0.0313221600000000,  0.6982218800000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.3047248100000000,  0.5313221600000000,  0.8017781200000000 ]
  mass: 30.973762
- symbol: Zn # 45
  coordinates: [  0.5661753700000000,  0.5044256200000000,  0.3692504200000000 ]
  mass: 65.409000
- symbol: Zn # 46
  coordinates: [  0.4338246300000000,  0.0044256200000000,  0.1307495800000000 ]
  mass: 65.409000
- symbol: Zn # 47
  coordinates: [  0.4338246300000000,  0.4955743800000000,  0.6307495800000000 ]
  mass: 65.409000
- symbol: Zn # 48
  coordinates: [  0.5661753700000000,  0.9955743800000000,  0.8692504200000000 ]
  mass: 65.409000
- symbol: Zn # 49
  coordinates: [  0.1039480900000000,  0.5228124400000000,  0.1938644900000000 ]
  mass: 65.409000
- symbol: Zn # 50
  coordinates: [  0.8960519100000000,  0.0228124400000000,  0.3061355100000000 ]
  mass: 65.409000
- symbol: Zn # 51
  coordinates: [  0.8960519100000000,  0.4771875600000000,  0.8061355100000001 ]
  mass: 65.409000
- symbol: Zn # 52
  coordinates: [  0.1039480900000000,  0.9771875600000000,  0.6938644899999999 ]
  mass: 65.409000
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

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.

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