Materials id 21741 / K2In2As3 / P2_1/c (14)

Phonon band structure

../../_images/mp-21741-band.png

Phonon DOS

../../_images/mp-21741-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-21741-tprops.png

POSCAR.yaml

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

lattice:
- [    14.4070178299999991,     0.0000000000000000,    -0.0114230000000000 ] # a
- [     0.0000000000000000,     7.1113310299999997,     0.0000000000000000 ] # b
- [    -0.0368123900000000,     0.0000000000000000,    15.8414264700000000 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.1429481800000000,  0.0403232600000000,  0.9921661400000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.8570518200000000,  0.5403232600000000,  0.5078338600000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.8570518200000000,  0.9596767400000000,  0.0078338600000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.1429481800000000,  0.4596767400000000,  0.4921661400000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.6562976000000000,  0.4341913300000000,  0.0232323800000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.3437024000000000,  0.9341913300000000,  0.4767676200000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.3437024000000000,  0.5658086700000000,  0.9767676199999999 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.6562976000000000,  0.0658086700000000,  0.5232323800000001 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.9168836600000000,  0.4536121000000000,  0.1080229900000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.0831163400000000,  0.9536121000000000,  0.3919770100000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0831163400000000,  0.5463879000000000,  0.8919770100000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.9168836600000000,  0.0463879000000000,  0.6080229900000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.4368885200000000,  0.0811521800000000,  0.9090285600000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.5631114800000000,  0.5811521800000000,  0.5909714400000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.5631114800000000,  0.9188478200000000,  0.0909714400000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.4368885200000000,  0.4188478200000000,  0.4090285600000000 ]
  mass: 39.098300
- symbol: As # 17
  coordinates: [  0.2486589500000000,  0.2042948000000000,  0.8213631900000000 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.2486589500000000,  0.2957052000000000,  0.3213631900000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.7513410500000000,  0.7957052000000000,  0.1786368100000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.5213013500000000,  0.9585384000000000,  0.3431533500000000 ]
  mass: 74.921600
- symbol: As # 21
  coordinates: [  0.4786986500000000,  0.4585384000000000,  0.1568466500000000 ]
  mass: 74.921600
- symbol: As # 22
  coordinates: [  0.4786986500000000,  0.0414616000000000,  0.6568466500000000 ]
  mass: 74.921600
- symbol: As # 23
  coordinates: [  0.5213013500000000,  0.5414616000000000,  0.8431533500000000 ]
  mass: 74.921600
- symbol: As # 24
  coordinates: [  0.7471683000000000,  0.3557456500000000,  0.6728105599999999 ]
  mass: 74.921600
- symbol: As # 25
  coordinates: [  0.2528317000000000,  0.8557456500000000,  0.8271894400000001 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.2528317000000000,  0.6442543500000000,  0.3271894400000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.7471683000000000,  0.1442543500000000,  0.1728105600000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.6656668900000000,  0.4274798800000000,  0.3918052900000000 ]
  mass: 74.921600
- symbol: As # 29
  coordinates: [  0.7513410500000000,  0.7042948000000000,  0.6786368100000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.3343331100000000,  0.9274798800000000,  0.1081947100000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.3343331100000000,  0.5725201200000000,  0.6081947100000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.6656668900000000,  0.0725201200000000,  0.8918052900000000 ]
  mass: 74.921600
- symbol: As # 33
  coordinates: [  0.9716080499999999,  0.0418184600000000,  0.8295866300000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.0283919500000000,  0.5418184600000000,  0.6704133700000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.0283919500000000,  0.9581815400000000,  0.1704133700000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.9716080499999999,  0.4581815400000000,  0.3295866300000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.8365615700000000,  0.5613229199999999,  0.9098597600000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.1634384300000000,  0.0613229200000000,  0.5901402400000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.1634384300000000,  0.4386770800000000,  0.0901402400000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.8365615700000000,  0.9386770800000001,  0.4098597600000000 ]
  mass: 74.921600
- symbol: In # 41
  coordinates: [  0.5896555999999999,  0.2522502400000000,  0.2572805800000000 ]
  mass: 114.818000
- symbol: In # 42
  coordinates: [  0.4103444000000000,  0.7522502400000000,  0.2427194200000000 ]
  mass: 114.818000
- symbol: In # 43
  coordinates: [  0.4103444000000000,  0.7477497600000000,  0.7427194200000000 ]
  mass: 114.818000
- symbol: In # 44
  coordinates: [  0.8164233800000000,  0.2537464000000000,  0.3242738200000000 ]
  mass: 114.818000
- symbol: In # 45
  coordinates: [  0.1835766200000000,  0.7537464000000000,  0.1757261800000000 ]
  mass: 114.818000
- symbol: In # 46
  coordinates: [  0.1835766200000000,  0.7462536000000000,  0.6757261800000000 ]
  mass: 114.818000
- symbol: In # 47
  coordinates: [  0.8164233800000000,  0.2462536000000000,  0.8242738200000000 ]
  mass: 114.818000
- symbol: In # 48
  coordinates: [  0.0920448300000000,  0.2844056300000000,  0.2296635300000000 ]
  mass: 114.818000
- symbol: In # 49
  coordinates: [  0.9079551700000000,  0.7844056300000000,  0.2703364700000000 ]
  mass: 114.818000
- symbol: In # 50
  coordinates: [  0.9079551700000000,  0.7155943700000000,  0.7703364700000001 ]
  mass: 114.818000
- symbol: In # 51
  coordinates: [  0.0920448300000000,  0.2155943700000000,  0.7296635299999999 ]
  mass: 114.818000
- symbol: In # 52
  coordinates: [  0.6819755600000000,  0.7715177400000000,  0.3337375300000000 ]
  mass: 114.818000
- symbol: In # 53
  coordinates: [  0.3180244400000000,  0.2715177400000000,  0.1662624700000000 ]
  mass: 114.818000
- symbol: In # 54
  coordinates: [  0.3180244400000000,  0.2284822600000000,  0.6662624700000001 ]
  mass: 114.818000
- symbol: In # 55
  coordinates: [  0.6819755600000000,  0.7284822600000000,  0.8337375299999999 ]
  mass: 114.818000
- symbol: In # 56
  coordinates: [  0.5896555999999999,  0.2477497600000000,  0.7572805800000000 ]
  mass: 114.818000
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

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.

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