Materials id 553958 / Zn3(PO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-553958-band.png

Phonon DOS

../../_images/mp-553958-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553958-tprops.png

POSCAR.yaml

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

lattice:
- [     8.2825009900000008,     0.0000000000000000,    -0.0154560400000000 ] # a
- [     0.0000000000000000,     9.1563626100000004,     0.0000000000000000 ] # b
- [    -3.4262196700000001,     0.0000000000000000,     8.0217739800000007 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.4895779200000000,  0.1099893600000000,  0.1320281900000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.4895779200000000,  0.3900106400000000,  0.6320281900000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.5104220800000000,  0.6099893600000000,  0.3679718100000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.0848339700000000,  0.7665364900000000,  0.9694029800000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.2024496300000000,  0.3882578100000000,  0.9432734699999999 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.7975503700000000,  0.6117421900000000,  0.0567265300000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.9151660300000000,  0.2665364900000000,  0.5305970200000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.0848339700000000,  0.7334635100000000,  0.4694029800000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.7975503700000000,  0.8882578100000000,  0.5567265300000001 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.2024496300000000,  0.1117421900000000,  0.4432734700000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.9151660300000000,  0.2334635100000000,  0.0305970200000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.5104220800000000,  0.8900106400000000,  0.8679718100000000 ]
  mass: 65.409000
- symbol: P  # 13
  coordinates: [  0.6398106700000000,  0.1148010300000000,  0.6781823600000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.3601893300000000,  0.8851989700000000,  0.3218176400000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.8586097600000000,  0.5599785000000000,  0.6914099800000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.8586097600000000,  0.9400215000000000,  0.1914099800000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.6398106700000000,  0.3851989700000000,  0.1781823600000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.1413902400000000,  0.0599785000000000,  0.8085900200000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.3601893300000000,  0.6148010300000000,  0.8218176400000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.1413902400000000,  0.4400215000000000,  0.3085900200000000 ]
  mass: 30.973762
- symbol: O  # 21
  coordinates: [  0.2479117100000000,  0.6010190600000000,  0.9277788600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9726496900000000,  0.0770766200000000,  0.2005373500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8952709500000000,  0.8853919300000000,  0.3709791100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2807241400000000,  0.7286234000000000,  0.6826822700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.7520882900000000,  0.1010190600000000,  0.5722211400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6279402900000000,  0.5414046500000000,  0.2357576700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4539152800000000,  0.3178804100000000,  0.0744847400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6614413800000000,  0.5201755200000000,  0.6012991800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3720597100000000,  0.0414046500000000,  0.2642423300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0273503100000000,  0.9229233800000000,  0.7994626500000001 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1021957700000000,  0.3165013300000000,  0.4096813000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6614413800000000,  0.9798244800000000,  0.1012991800000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0273503100000000,  0.5770766200000000,  0.2994626500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6279402900000000,  0.9585953500000000,  0.7357576700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2479117100000000,  0.8989809400000000,  0.4277788600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3385586200000000,  0.4798244800000000,  0.3987008200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7192758600000000,  0.2713766000000000,  0.3173177300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2807241400000000,  0.7713766000000000,  0.1826822700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5460847200000000,  0.6821195900000000,  0.9255152600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8952709500000000,  0.6146080700000000,  0.8709791099999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7192758600000000,  0.2286234000000000,  0.8173177300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4539152800000000,  0.1821195900000000,  0.5744847400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1047290500000000,  0.3853919300000000,  0.1290208900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3385586200000000,  0.0201755200000000,  0.8987008200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7520882900000000,  0.3989809400000000,  0.0722211400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8978042300000000,  0.8165013300000000,  0.0903187000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5460847200000000,  0.8178804100000000,  0.4255152600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3720597100000000,  0.4585953500000000,  0.7642423300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1047290500000000,  0.1146080700000000,  0.6290208900000001 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9726496900000000,  0.4229233800000000,  0.7005373499999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8978042300000000,  0.6834986700000000,  0.5903187000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1021957700000000,  0.1834986700000000,  0.9096813000000000 ]
  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

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