m (87)¶

Date page updated: 2018-4-17
Space group type: I4/m (87) / -I 4
Number of formula units (Z): 2
Phonon raw data: mp-17240-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17240/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    10.8624533200000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.8624533200000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.2958382300000002 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.7845885200000000,  0.4268495700000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0731504300000000,  0.2845885200000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.2154114800000000,  0.5731504300000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.9268495700000000,  0.7154114800000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.8926422400000000,  0.2340174500000000,  0.7436252100000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.7340174500000000,  0.6073577600000000,  0.2436252100000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.1073577600000000,  0.7659825500000000,  0.2563747900000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.1073577600000000,  0.7659825500000000,  0.7436252100000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8926422400000000,  0.2340174500000000,  0.2563747900000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.7340174500000000,  0.6073577600000000,  0.7563747900000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.2659825500000000,  0.3926422400000000,  0.7563747900000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.2659825500000000,  0.3926422400000000,  0.2436252100000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.2845885200000000,  0.9268495700000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.5731504300000000,  0.7845885200000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.7154114800000000,  0.0731504300000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.4268495700000000,  0.2154114800000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.3926422400000000,  0.7340174500000000,  0.2436252100000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.2340174500000000,  0.1073577600000000,  0.7436252100000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6073577600000000,  0.2659825500000000,  0.7563747900000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.6073577600000000,  0.2659825500000000,  0.2436252100000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.3926422400000000,  0.7340174500000000,  0.7563747900000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.2340174500000000,  0.1073577600000000,  0.2563747900000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.7659825500000000,  0.8926422400000000,  0.2563747900000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.7659825500000000,  0.8926422400000000,  0.7436252100000000 ]
  mass: 6.941000
- symbol: O  # 25
  coordinates: [  0.9165993200000000,  0.8040109100000000,  0.7174578600000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6959890900000000,  0.4165993200000000,  0.2174578600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0834006800000000,  0.1959890900000000,  0.7174578600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3040109100000000,  0.5834006800000000,  0.2174578600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3040109100000000,  0.5834006800000000,  0.7825421400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0834006800000000,  0.1959890900000000,  0.2825421400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6959890900000000,  0.4165993200000000,  0.7825421400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9165993200000000,  0.8040109100000000,  0.2825421400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1607023300000000,  0.4340016500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9340016500000000,  0.3392976700000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0659983500000000,  0.6607023300000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8392976700000000,  0.5659983500000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1745634400000000,  0.3934044200000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8934044200000000,  0.3254365600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1065955800000000,  0.6745634400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8254365600000000,  0.6065955800000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.4165993200000000,  0.3040109100000000,  0.2174578600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1959890900000000,  0.9165993200000000,  0.7174578600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5834006800000000,  0.6959890900000000,  0.2174578600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8040109100000000,  0.0834006800000000,  0.7174578600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8040109100000000,  0.0834006800000000,  0.2825421400000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5834006800000000,  0.6959890900000000,  0.7825421400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1959890900000000,  0.9165993200000000,  0.2825421400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4165993200000000,  0.3040109100000000,  0.7825421400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6607023300000000,  0.9340016500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4340016500000000,  0.8392976700000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5659983500000000,  0.1607023300000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3392976700000000,  0.0659983500000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6745634400000000,  0.8934044200000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3934044200000000,  0.8254365600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6065955800000000,  0.1745634400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3254365600000000,  0.1065955800000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: Na # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Si # 63
  coordinates: [  0.0746751900000000,  0.2802029100000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.2197970900000000,  0.5746751900000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.7802029100000000,  0.4253248100000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.9253248100000000,  0.7197970900000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.5746751900000000,  0.7802029100000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.7197970900000000,  0.0746751900000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.2802029100000000,  0.9253248100000000,  0.5000000000000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.4253248100000000,  0.2197970900000000,  0.0000000000000000 ]
  mass: 28.085500
- symbol: Rb # 71
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 72
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 85.467800
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
- 67
- 68
- 69
- 70
- 71
- 72
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.