c (14)¶

Date page updated: 2018-4-17
Space group type: P2_1/c (14) / -P 2ybc
Number of formula units (Z): 8
Phonon raw data: mp-556423-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-556423/
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:
- [     4.8505106700000002,     0.0000000000000000,    -0.0011748200000000 ] # a
- [     0.0000000000000000,    24.0033274100000007,     0.0000000000000000 ] # b
- [    -0.0246792300000000,     0.0000000000000000,     8.1506866900000006 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.2742679500000000,  0.4857263400000000,  0.3554744200000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.7548771700000000,  0.7813541000000001,  0.7765101000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.2451228300000000,  0.2813541000000000,  0.7234899000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.2451228300000000,  0.2186459000000000,  0.2234899000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.7707079800000000,  0.2379816200000000,  0.9749235600000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.7463411900000000,  0.4726097100000000,  0.1016107900000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.7257320500000000,  0.9857263400000000,  0.1445255800000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.2536588100000000,  0.9726097100000000,  0.3983892100000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.2536588100000000,  0.5273902900000000,  0.8983892100000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.7463411900000000,  0.0273902900000000,  0.6016107900000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7257320500000000,  0.5142736600000000,  0.6445255800000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.7707079800000000,  0.2620183800000000,  0.4749235600000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.2742679500000000,  0.0142736600000000,  0.8554744200000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.2292920200000000,  0.7620183800000000,  0.0250764400000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.7548771700000000,  0.7186458999999999,  0.2765101000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.2292920200000000,  0.7379816200000000,  0.5250764400000000 ]
  mass: 22.989769
- symbol: Si # 17
  coordinates: [  0.7955643300000000,  0.6103263000000000,  0.9803656600000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.2969730800000000,  0.6368291400000000,  0.1960822500000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.7030269200000000,  0.3631708600000000,  0.8039177500000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.2969730800000000,  0.8631708600000000,  0.6960822500000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.3164403700000000,  0.1594280700000000,  0.8582256600000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.6835596300000000,  0.6594280700000000,  0.6417743400000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.1824709100000000,  0.5915574300000001,  0.5371963900000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.6835596300000000,  0.8405719300000000,  0.1417743400000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.7955643300000000,  0.8896737000000000,  0.4803656600000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.2044356700000000,  0.3896737000000000,  0.0196343400000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.7030269200000000,  0.1368291400000000,  0.3039177500000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.8175290900000000,  0.0915574300000000,  0.9628036100000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.2044356700000000,  0.1103263000000000,  0.5196343400000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.1824709100000000,  0.9084425699999999,  0.0371963900000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.8175290900000000,  0.4084425700000000,  0.4628036100000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.3164403700000000,  0.3405719300000000,  0.3582256600000000 ]
  mass: 28.085500
- symbol: O  # 33
  coordinates: [  0.7557166000000000,  0.0888561800000000,  0.1620944400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1474265100000000,  0.3927562800000000,  0.4420465600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2667013800000000,  0.4519671100000000,  0.0781898500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3746324900000000,  0.1311678600000000,  0.3557795500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2339462500000000,  0.8007168500000000,  0.7521063800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7660537500000000,  0.1992831500000000,  0.2478936200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3523987400000000,  0.6447939400000000,  0.6159570500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2339462500000000,  0.6992831500000000,  0.2521063800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2442834000000000,  0.5888561800000000,  0.3379055600000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6253675100000000,  0.6311678600000000,  0.1442204500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2566713400000000,  0.1590820600000000,  0.6592921899999999 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2458296300000000,  0.9674542900000001,  0.1173250500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7433286600000000,  0.8409179400000000,  0.3407078100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3746324900000000,  0.3688321400000000,  0.8557795500000001 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8525734900000000,  0.6072437200000000,  0.5579534400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7466148600000000,  0.7812101100000000,  0.0630188800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8745626600000000,  0.1152443600000000,  0.4674068600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6476012600000000,  0.1447939400000000,  0.8840429500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8745626600000000,  0.3847556400000000,  0.9674068600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7541703700000000,  0.4674542900000000,  0.3826749500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7332986200000000,  0.5480328900000000,  0.9218101500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2442834000000000,  0.9111438200000000,  0.8379055600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6253675100000000,  0.8688321400000000,  0.6442204499999999 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1254373400000000,  0.8847556400000000,  0.5325931400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7541703700000000,  0.0325457100000000,  0.8826749500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7660537500000000,  0.3007168500000000,  0.7478936200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2533851400000000,  0.2812101100000000,  0.4369811200000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2566713400000000,  0.3409179400000000,  0.1592921900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.1474265100000000,  0.1072437200000000,  0.9420465600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2533851400000000,  0.2187898900000000,  0.9369811200000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.7466148600000000,  0.7187898900000000,  0.5630188800000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8525734900000000,  0.8927562800000000,  0.0579534400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2458296300000000,  0.5325457099999999,  0.6173250500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1254373400000000,  0.6152443600000000,  0.0325931400000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.3523987400000000,  0.8552060600000000,  0.1159570500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7433286600000000,  0.6590820600000000,  0.8407078100000001 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7557166000000000,  0.4111438200000000,  0.6620944400000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.7332986200000000,  0.9519671100000000,  0.4218101500000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.2667013800000000,  0.0480328900000000,  0.5781898500000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.6476012600000000,  0.3552060600000000,  0.3840429500000000 ]
  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
- 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.