Materials id 556346 / Pr(IO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-556346-band.png

Phonon DOS

../../_images/mp-556346-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556346-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8132796100000004,     0.0000000000000000,     0.0241507100000000 ] # a
- [     0.0000000000000000,     5.8283588599999998,     0.0000000000000000 ] # b
- [    -6.9895991600000000,     0.0000000000000000,    15.0691389900000008 ] # c
points:
- symbol: Pr # 1
  coordinates: [  0.8628032700000000,  0.7358779400000000,  0.4018460200000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.1371967300000000,  0.2358779400000000,  0.0981539800000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.8628032700000000,  0.7641220600000000,  0.9018460200000000 ]
  mass: 140.907650
- symbol: Pr # 4
  coordinates: [  0.1371967300000000,  0.2641220600000000,  0.5981539800000000 ]
  mass: 140.907650
- symbol: I  # 5
  coordinates: [  0.3633348400000000,  0.8574046400000001,  0.0234151900000000 ]
  mass: 126.904470
- symbol: I  # 6
  coordinates: [  0.9289084300000000,  0.6870225900000000,  0.1526339500000000 ]
  mass: 126.904470
- symbol: I  # 7
  coordinates: [  0.5851645200000000,  0.0938564300000000,  0.7008804800000000 ]
  mass: 126.904470
- symbol: I  # 8
  coordinates: [  0.5851645200000000,  0.4061435700000000,  0.2008804800000000 ]
  mass: 126.904470
- symbol: I  # 9
  coordinates: [  0.6366651600000000,  0.1425953600000000,  0.9765848100000000 ]
  mass: 126.904470
- symbol: I  # 10
  coordinates: [  0.9289084300000000,  0.8129774100000000,  0.6526339500000000 ]
  mass: 126.904470
- symbol: I  # 11
  coordinates: [  0.4148354800000000,  0.5938564300000000,  0.7991195200000000 ]
  mass: 126.904470
- symbol: I  # 12
  coordinates: [  0.3633348400000000,  0.6425953599999999,  0.5234151900000000 ]
  mass: 126.904470
- symbol: I  # 13
  coordinates: [  0.6366651600000000,  0.3574046400000000,  0.4765848100000000 ]
  mass: 126.904470
- symbol: I  # 14
  coordinates: [  0.4148354800000000,  0.9061435700000000,  0.2991195200000000 ]
  mass: 126.904470
- symbol: I  # 15
  coordinates: [  0.0710915700000000,  0.1870225900000000,  0.3473660500000000 ]
  mass: 126.904470
- symbol: I  # 16
  coordinates: [  0.0710915700000000,  0.3129774100000000,  0.8473660500000000 ]
  mass: 126.904470
- symbol: O  # 17
  coordinates: [  0.3262595600000000,  0.5919081899999999,  0.8814142900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8953854100000000,  0.3853348300000000,  0.3272902400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9117813700000000,  0.5758903000000000,  0.0451177100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3434750800000000,  0.3072780200000000,  0.7547572500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.6565249200000000,  0.8072780200000000,  0.7452427500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6565249200000000,  0.6927219800000000,  0.2452427500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3638620500000000,  0.4033728400000000,  0.4474902200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9117813700000000,  0.9241097000000000,  0.5451177100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0882186300000000,  0.0758903000000000,  0.4548822900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0882186300000000,  0.4241097000000000,  0.9548822900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8953854100000000,  0.1146651700000000,  0.8272902400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0601535800000000,  0.0592827300000000,  0.7100370600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0601535800000000,  0.4407172700000000,  0.2100370600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6361379500000000,  0.5966271600000000,  0.5525097800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4085173200000000,  0.0317617400000000,  0.1229588400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3638620500000000,  0.0966271600000000,  0.9474902200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1046145900000000,  0.8853348300000000,  0.1727097600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8637897200000000,  0.0835874600000000,  0.0100712800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9398464200000000,  0.5592827300000000,  0.7899629400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9398464200000000,  0.9407172700000000,  0.2899629400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1046145900000000,  0.6146651700000000,  0.6727097600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.4085173200000000,  0.4682382600000000,  0.6229588400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1362102800000000,  0.9164125400000001,  0.9899287200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6286669400000000,  0.4926717400000000,  0.8699808999999999 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5914826800000000,  0.9682382600000000,  0.8770411600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3262595600000000,  0.9080918100000001,  0.3814142900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6361379500000000,  0.9033728400000000,  0.0525097800000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3713330600000000,  0.9926717400000000,  0.6300191000000001 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5914826800000000,  0.5317617400000000,  0.3770411600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3713330600000000,  0.5073282600000000,  0.1300191000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1362102800000000,  0.5835874599999999,  0.4899287200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3434750800000000,  0.1927219800000000,  0.2547572500000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6737404400000000,  0.0919081900000000,  0.6185857100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6286669400000000,  0.0073282600000000,  0.3699809000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8637897200000000,  0.4164125400000000,  0.5100712800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6737404400000000,  0.4080918100000000,  0.1185857100000000 ]
  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