Materials id 22102 / Na3Ir(NO2)6 / R-3m (166)

Phonon band structure

../../_images/mp-22102-band.png

Phonon DOS

../../_images/mp-22102-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-22102-tprops.png

POSCAR.yaml

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

lattice:
- [     7.9479641100000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -3.9739820600000000,     6.8831388300000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    14.8703294800000005 ] # c
points:
- symbol: N  # 1
  coordinates: [  0.5415673400000000,  0.4584326600000000,  0.2573515200000000 ]
  mass: 14.006700
- symbol: N  # 2
  coordinates: [  0.5415673400000000,  0.0831347100000000,  0.2573515200000000 ]
  mass: 14.006700
- symbol: N  # 3
  coordinates: [  0.9168652900000001,  0.4584326600000000,  0.2573515200000000 ]
  mass: 14.006700
- symbol: N  # 4
  coordinates: [  0.7498013700000000,  0.8749006800000000,  0.0759818200000000 ]
  mass: 14.006700
- symbol: N  # 5
  coordinates: [  0.1250993200000000,  0.8749006800000000,  0.0759818200000000 ]
  mass: 14.006700
- symbol: N  # 6
  coordinates: [  0.1250993200000000,  0.2501986300000000,  0.0759818200000000 ]
  mass: 14.006700
- symbol: N  # 7
  coordinates: [  0.2082340100000000,  0.7917659900000000,  0.5906848500000000 ]
  mass: 14.006700
- symbol: N  # 8
  coordinates: [  0.2082340100000000,  0.4164680400000000,  0.5906848500000000 ]
  mass: 14.006700
- symbol: N  # 9
  coordinates: [  0.5835319600000000,  0.7917659900000000,  0.5906848500000000 ]
  mass: 14.006700
- symbol: N  # 10
  coordinates: [  0.4164680400000000,  0.2082340100000000,  0.4093151500000000 ]
  mass: 14.006700
- symbol: N  # 11
  coordinates: [  0.7917659900000000,  0.2082340100000000,  0.4093151500000000 ]
  mass: 14.006700
- symbol: N  # 12
  coordinates: [  0.7917659900000000,  0.5835319600000000,  0.4093151500000000 ]
  mass: 14.006700
- symbol: N  # 13
  coordinates: [  0.8749006800000000,  0.1250993200000000,  0.9240181800000000 ]
  mass: 14.006700
- symbol: N  # 14
  coordinates: [  0.8749006800000000,  0.7498013700000000,  0.9240181800000000 ]
  mass: 14.006700
- symbol: N  # 15
  coordinates: [  0.2501986300000000,  0.1250993200000000,  0.9240181800000000 ]
  mass: 14.006700
- symbol: N  # 16
  coordinates: [  0.0831347100000000,  0.5415673400000000,  0.7426484800000001 ]
  mass: 14.006700
- symbol: N  # 17
  coordinates: [  0.4584326600000000,  0.5415673400000000,  0.7426484800000001 ]
  mass: 14.006700
- symbol: N  # 18
  coordinates: [  0.4584326600000000,  0.9168652900000001,  0.7426484800000001 ]
  mass: 14.006700
- symbol: O  # 19
  coordinates: [  0.7525020700000000,  0.8762510500000000,  0.1593646500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.9141646000000000,  0.4570822800000000,  0.1739686900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5429177200000000,  0.0858354000000000,  0.1739686900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5429177200000000,  0.4570822800000000,  0.1739686900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2051671700000000,  0.7948328300000000,  0.0365294800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2051671700000000,  0.4103343300000000,  0.0365294800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5896656700000000,  0.7948328300000000,  0.0365294800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0770010000000000,  0.5385005000000000,  0.2968038500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4614995000000000,  0.5385005000000000,  0.2968038500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4614995000000000,  0.9229990000000000,  0.2968038500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1237489500000000,  0.8762510500000000,  0.1593646500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1237489500000000,  0.2474979300000000,  0.1593646500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4191687400000000,  0.2095843900000000,  0.4926979800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5808312600000000,  0.7904156100000000,  0.5073020200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2095843900000000,  0.4191687400000000,  0.5073020200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2095843900000000,  0.7904156100000000,  0.5073020200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8718338300000000,  0.1281661700000000,  0.3698628200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8718338300000000,  0.7436676700000000,  0.3698628200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2563323300000000,  0.1281661700000000,  0.3698628200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7436676700000000,  0.8718338300000000,  0.6301371800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1281661700000000,  0.8718338300000000,  0.6301371800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1281661700000000,  0.2563323300000000,  0.6301371800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7904156100000000,  0.2095843900000000,  0.4926979800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7904156100000000,  0.5808312600000000,  0.4926979800000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0858354000000000,  0.5429177200000000,  0.8260313100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2474979300000000,  0.1237489500000000,  0.8406353500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8762510500000000,  0.7525020700000000,  0.8406353500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8762510500000000,  0.1237489500000000,  0.8406353500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5385005000000000,  0.4614995000000000,  0.7031961500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5385005000000000,  0.0770010000000000,  0.7031961500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9229990000000000,  0.4614995000000000,  0.7031961500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4103343300000000,  0.2051671700000000,  0.9634705200000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7948328300000000,  0.2051671700000000,  0.9634705200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7948328300000000,  0.5896656700000000,  0.9634705200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4570822800000000,  0.5429177200000000,  0.8260313100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4570822800000000,  0.9141646000000000,  0.8260313100000000 ]
  mass: 15.999400
- symbol: Na # 55
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4009145000000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9324188300000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7342478400000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2657521600000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0675811700000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5990855000000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 22.989769
- symbol: Ir # 64
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 192.217000
- symbol: Ir # 65
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 192.217000
- symbol: Ir # 66
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 192.217000
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

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