c (15)¶

Date page updated: 2018-4-17
Space group type: C2/c (15) / -C 2yc
Number of formula units (Z): 4
Phonon raw data: mp-17349-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-17349/
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:
- [    12.4711143199999999,     0.0000000000000000,     0.0246852400000000 ] # a
- [     0.0000000000000000,    12.8102691899999996,     0.0000000000000000 ] # b
- [    -2.7200910700000001,     0.0000000000000000,     6.0381038900000004 ] # c
points:
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  coordinates: [  0.5891130800000000,  0.1508664400000000,  0.2169434800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4108869200000000,  0.1508664400000000,  0.2830565200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4108869200000000,  0.8491335600000000,  0.7830565200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5891130800000000,  0.8491335600000000,  0.7169434800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5505912600000000,  0.2971260200000000,  0.4568941400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4494087400000000,  0.2971260200000000,  0.0431058600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.4494087400000000,  0.7028739800000000,  0.5431058600000001 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.5505912600000000,  0.7028739800000000,  0.9568941399999999 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1707588200000000,  0.1633969900000000,  0.4161495200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.8292411800000000,  0.1633969900000000,  0.0838504800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8292411800000000,  0.8366030100000000,  0.5838504799999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1707588200000000,  0.8366030100000000,  0.9161495200000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1646514400000000,  0.0014519500000000,  0.6219585700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8353485600000000,  0.0014519500000000,  0.8780414300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.8353485600000000,  0.9985480500000000,  0.3780414300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1646514400000000,  0.9985480500000000,  0.1219585700000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3644886700000000,  0.9233807100000000,  0.1693378300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6355113300000000,  0.9233807100000000,  0.3306621700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6355113300000000,  0.0766192900000000,  0.8306621700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3644886700000000,  0.0766192900000000,  0.6693378300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2368089900000000,  0.8287858900000000,  0.3281039100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7631910100000000,  0.8287858900000000,  0.1718960900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7631910100000000,  0.1712141100000000,  0.6718960899999999 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2368089900000000,  0.1712141100000000,  0.8281039100000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0891130800000000,  0.6508664400000000,  0.2169434800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9108869200000000,  0.6508664400000000,  0.2830565200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9108869200000000,  0.3491335600000000,  0.7830565200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0891130800000000,  0.3491335600000000,  0.7169434800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0505912600000000,  0.7971260200000000,  0.4568941400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9494087400000000,  0.7971260200000000,  0.0431058600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9494087400000000,  0.2028739800000000,  0.5431058600000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0505912600000000,  0.2028739800000000,  0.9568941399999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6707588200000000,  0.6633969900000000,  0.4161495200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3292411800000000,  0.6633969900000000,  0.0838504800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3292411800000000,  0.3366030100000000,  0.5838504799999999 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6707588200000000,  0.3366030100000000,  0.9161495200000001 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6646514400000000,  0.5014519500000000,  0.6219585700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3353485600000000,  0.5014519500000000,  0.8780414300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3353485600000000,  0.4985480500000000,  0.3780414300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6646514400000000,  0.4985480500000000,  0.1219585700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8644886700000000,  0.4233807100000000,  0.1693378300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1355113300000000,  0.4233807100000000,  0.3306621700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1355113300000000,  0.5766192900000000,  0.8306621700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8644886700000000,  0.5766192900000000,  0.6693378300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7368089900000000,  0.3287858900000000,  0.3281039100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2631910100000000,  0.3287858900000000,  0.1718960900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.2631910100000000,  0.6712141100000000,  0.6718960899999999 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7368089900000000,  0.6712141100000000,  0.8281039100000001 ]
  mass: 15.999400
- symbol: Na # 49
  coordinates: [  0.5000000000000000,  0.7757117000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.5000000000000000,  0.4824127600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.5000000000000000,  0.5175872400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.5000000000000000,  0.2242883000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.0000000000000000,  0.2757117000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.0000000000000000,  0.9824127600000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.0000000000000000,  0.0175872400000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.0000000000000000,  0.7242883000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: P  # 61
  coordinates: [  0.7608254400000000,  0.8981951700000000,  0.3663361700000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.7608254400000000,  0.1018048300000000,  0.8663361700000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.5000000000000000,  0.2260442400000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.5000000000000000,  0.7739557600000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 65
  coordinates: [  0.2391745600000000,  0.8981951700000000,  0.1336638300000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.2391745600000000,  0.1018048300000000,  0.6336638300000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.2608254400000000,  0.3981951700000000,  0.3663361700000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.2608254400000000,  0.6018048300000000,  0.8663361700000000 ]
  mass: 30.973762
- symbol: P  # 69
  coordinates: [  0.0000000000000000,  0.7260442400000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 70
  coordinates: [  0.0000000000000000,  0.2739557600000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.7391745600000000,  0.3981951700000000,  0.1336638300000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.7391745600000000,  0.6018048300000000,  0.6336638300000000 ]
  mass: 30.973762
- symbol: In # 73
  coordinates: [  0.2274810600000000,  0.1562059200000000,  0.1554663500000000 ]
  mass: 114.818000
- symbol: In # 74
  coordinates: [  0.7725189400000000,  0.8437940800000000,  0.8445336500000000 ]
  mass: 114.818000
- symbol: In # 75
  coordinates: [  0.2274810600000000,  0.8437940800000000,  0.6554663500000000 ]
  mass: 114.818000
- symbol: In # 76
  coordinates: [  0.7725189400000000,  0.1562059200000000,  0.3445336500000000 ]
  mass: 114.818000
- symbol: In # 77
  coordinates: [  0.7274810600000000,  0.6562059200000000,  0.1554663500000000 ]
  mass: 114.818000
- symbol: In # 78
  coordinates: [  0.2725189400000000,  0.3437940800000000,  0.8445336500000000 ]
  mass: 114.818000
- symbol: In # 79
  coordinates: [  0.7274810600000000,  0.3437940800000000,  0.6554663500000000 ]
  mass: 114.818000
- symbol: In # 80
  coordinates: [  0.2725189400000000,  0.6562059200000000,  0.3445336500000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.