Materials id 558346 / Nd(IO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-558346-band.png

Phonon DOS

../../_images/mp-558346-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558346-tprops.png

POSCAR.yaml

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

lattice:
- [     8.7770843500000009,     0.0000000000000000,     0.0238894200000000 ] # a
- [     0.0000000000000000,     5.8077512799999997,     0.0000000000000000 ] # b
- [    -6.9683996500000003,     0.0000000000000000,    15.0072195199999996 ] # c
points:
- symbol: Nd # 1
  coordinates: [  0.1373908300000000,  0.2649769300000000,  0.5982044399999999 ]
  mass: 144.242000
- symbol: Nd # 2
  coordinates: [  0.1373908300000000,  0.2350230700000000,  0.0982044400000000 ]
  mass: 144.242000
- symbol: Nd # 3
  coordinates: [  0.8626091700000000,  0.7649769300000000,  0.9017955600000001 ]
  mass: 144.242000
- symbol: Nd # 4
  coordinates: [  0.8626091700000000,  0.7350230700000000,  0.4017955600000000 ]
  mass: 144.242000
- symbol: I  # 5
  coordinates: [  0.0713220600000000,  0.3131519700000000,  0.8477744400000000 ]
  mass: 126.904470
- symbol: I  # 6
  coordinates: [  0.3626296400000000,  0.8561694900000000,  0.0232396300000000 ]
  mass: 126.904470
- symbol: I  # 7
  coordinates: [  0.5845433400000000,  0.4056645900000000,  0.2013013400000000 ]
  mass: 126.904470
- symbol: I  # 8
  coordinates: [  0.6373703600000000,  0.3561694900000000,  0.4767603700000000 ]
  mass: 126.904470
- symbol: I  # 9
  coordinates: [  0.9286779400000000,  0.6868480300000001,  0.1522255600000000 ]
  mass: 126.904470
- symbol: I  # 10
  coordinates: [  0.6373703600000000,  0.1438305100000000,  0.9767603700000000 ]
  mass: 126.904470
- symbol: I  # 11
  coordinates: [  0.4154566600000000,  0.5943354100000000,  0.7986986600000000 ]
  mass: 126.904470
- symbol: I  # 12
  coordinates: [  0.4154566600000000,  0.9056645900000000,  0.2986986600000000 ]
  mass: 126.904470
- symbol: I  # 13
  coordinates: [  0.0713220600000000,  0.1868480300000000,  0.3477744400000000 ]
  mass: 126.904470
- symbol: I  # 14
  coordinates: [  0.9286779400000000,  0.8131519699999999,  0.6522255600000000 ]
  mass: 126.904470
- symbol: I  # 15
  coordinates: [  0.5845433400000000,  0.0943354100000000,  0.7013013400000000 ]
  mass: 126.904470
- symbol: I  # 16
  coordinates: [  0.3626296400000000,  0.6438305100000000,  0.5232396300000000 ]
  mass: 126.904470
- symbol: O  # 17
  coordinates: [  0.6725267300000000,  0.0917709800000000,  0.6181964700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4071171000000000,  0.0322151700000000,  0.1229238700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6725267300000000,  0.4082290200000000,  0.1181964700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5928829000000000,  0.9677848300000000,  0.8770761300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3635012100000000,  0.4036683700000000,  0.4470614900000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.3437945500000000,  0.1937941700000000,  0.2546188000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9114558100000000,  0.5762021800000000,  0.0441848000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4071171000000000,  0.4677848300000000,  0.6229238700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1051617600000000,  0.6134022300000000,  0.6728302000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8948382400000000,  0.1134022300000000,  0.8271698000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0885441900000000,  0.0762021800000000,  0.4558152000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5928829000000000,  0.5322151700000000,  0.3770761300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6304907000000000,  0.4926020900000000,  0.8697107200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3695093000000000,  0.5073979100000000,  0.1302892800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3635012100000000,  0.0963316300000000,  0.9470614900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9394778100000000,  0.9389211200000001,  0.2908430600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6364987900000000,  0.9036683700000000,  0.0529385100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6304907000000000,  0.0073979100000000,  0.3697107200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1346664100000000,  0.9167389600000000,  0.9895026500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3274732700000000,  0.9082290200000001,  0.3818035300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6364987900000000,  0.5963316300000000,  0.5529385100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8653335900000000,  0.4167389600000000,  0.5104973500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3437945500000000,  0.3062058300000000,  0.7546188000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6562054500000000,  0.6937941700000000,  0.2453812000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0605221900000000,  0.4389211200000000,  0.2091569400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0605221900000000,  0.0610788800000000,  0.7091569400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9394778100000000,  0.5610788799999999,  0.7908430600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1346664100000000,  0.5832610400000000,  0.4895026500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8653335900000000,  0.0832610400000000,  0.0104973500000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1051617600000000,  0.8865977700000000,  0.1728302000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6562054500000000,  0.8062058300000000,  0.7453812000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0885441900000000,  0.4237978200000000,  0.9558152000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3695093000000000,  0.9926020900000000,  0.6302892800000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8948382400000000,  0.3865977700000000,  0.3271698000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3274732700000000,  0.5917709799999999,  0.8818035300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9114558100000000,  0.9237978200000000,  0.5441848000000000 ]
  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