Materials id 15740 / SrZn2(AsO4)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-15740-band.png

Phonon DOS

../../_images/mp-15740-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15740-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5801621400000005,     0.0000000000000000,    -0.0155050100000000 ] # a
- [     0.0000000000000000,     9.7443335399999995,     0.0000000000000000 ] # b
- [    -0.3110752100000000,     0.0000000000000000,     9.2830426100000007 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2606771300000000,  0.5669290100000000,  0.6661268000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7393228700000000,  0.0669290100000000,  0.8338732000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7393228700000000,  0.4330709900000000,  0.3338732000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2606771300000000,  0.9330709900000000,  0.1661268000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2173317400000000,  0.3705604300000000,  0.9981239800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7826682600000000,  0.8705604300000001,  0.5018760200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7826682600000000,  0.6294395699999999,  0.0018760200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2173317400000000,  0.1294395700000000,  0.4981239800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5704983600000000,  0.2997617100000000,  0.1182506000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4295016400000000,  0.7997617100000000,  0.3817494000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4295016400000000,  0.7002382900000000,  0.8817494000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.5704983600000000,  0.2002382900000000,  0.6182506000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9167421000000000,  0.2926679700000000,  0.0682557200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0832579000000000,  0.7926679700000000,  0.4317442800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0832579000000000,  0.7073320300000000,  0.9317442800000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.9167421000000000,  0.2073320300000000,  0.5682557200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4383923000000000,  0.1249689500000000,  0.8856446800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5616077000000000,  0.6249689500000000,  0.6143553200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.5616077000000000,  0.8750310500000000,  0.1143553200000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4383923000000000,  0.3750310500000000,  0.3856446800000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9723429099999999,  0.1032639900000000,  0.3020118900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0276570900000000,  0.6032639900000000,  0.1979881100000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0276570900000000,  0.8967360100000000,  0.6979881100000001 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9723429099999999,  0.3967360100000000,  0.8020118899999999 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5209262400000000,  0.0656561500000000,  0.3105625800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4790737600000000,  0.5656561500000000,  0.1894374200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4790737600000000,  0.9343438500000000,  0.6894374200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5209262400000000,  0.4343438500000000,  0.8105625800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0736693400000000,  0.3674628800000000,  0.3805882200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9263306600000000,  0.8674628800000000,  0.1194117800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9263306600000000,  0.6325371200000000,  0.6194117800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0736693400000000,  0.1325371200000000,  0.8805882200000000 ]
  mass: 15.999400
- symbol: Zn # 33
  coordinates: [  0.4236643800000000,  0.3151198300000000,  0.9510363200000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.5763356200000000,  0.8151198300000000,  0.5489636800000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.5763356200000000,  0.6848801700000000,  0.0489636800000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.4236643800000000,  0.1848801700000000,  0.4510363200000000 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.9280407700000000,  0.0738337100000000,  0.7211615000000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.0719592300000000,  0.5738337100000001,  0.7788385000000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.0719592300000000,  0.9261662899999999,  0.2788385000000000 ]
  mass: 65.409000
- symbol: Zn # 40
  coordinates: [  0.9280407700000000,  0.4261662900000000,  0.2211615000000000 ]
  mass: 65.409000
- symbol: As # 41
  coordinates: [  0.4401675900000000,  0.5825725500000000,  0.7486215300000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.5598324099999999,  0.0825725500000000,  0.7513784700000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.5598324099999999,  0.4174274500000000,  0.2513784700000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.4401675900000000,  0.9174274500000000,  0.2486215300000000 ]
  mass: 74.921600
- symbol: As # 45
  coordinates: [  0.9499158300000000,  0.7967830700000000,  0.5627764400000000 ]
  mass: 74.921600
- symbol: As # 46
  coordinates: [  0.0500841700000000,  0.2967830700000000,  0.9372235600000000 ]
  mass: 74.921600
- symbol: As # 47
  coordinates: [  0.0500841700000000,  0.2032169300000000,  0.4372235600000000 ]
  mass: 74.921600
- symbol: As # 48
  coordinates: [  0.9499158300000000,  0.7032169300000000,  0.0627764400000000 ]
  mass: 74.921600
- symbol: Sr # 49
  coordinates: [  0.7486704100000000,  0.0833672700000000,  0.1149937800000000 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.2513295900000000,  0.5833672700000000,  0.3850062200000000 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.2513295900000000,  0.9166327300000000,  0.8850062200000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.7486704100000000,  0.4166327300000000,  0.6149937800000000 ]
  mass: 87.620000
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