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-21760-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-21760/

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:
- [    15.5750525199999998,     0.0000000000000000,    -0.0021882400000000 ] # a
- [     0.0000000000000000,     7.5504608299999996,     0.0000000000000000 ] # b
- [    -0.1486854400000000,     0.0000000000000000,    17.3260154600000007 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.6426418400000000,  0.0278745000000000,  0.4921827000000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.3573581600000000,  0.5278745000000000,  0.0078173000000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.3573581600000000,  0.9721255000000000,  0.5078173000000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.6426418400000000,  0.4721255000000000,  0.9921827000000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.1541582100000000,  0.4544002800000000,  0.5224362800000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.8458417900000000,  0.9544002800000000,  0.9775637200000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.8458417900000000,  0.5455997200000000,  0.4775637200000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.1541582100000000,  0.0455997200000000,  0.0224362800000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.4236487400000000,  0.4677709900000000,  0.6114608300000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.5763512600000000,  0.9677709900000000,  0.8885391700000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.5763512600000000,  0.5322290100000000,  0.3885391700000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.4236487400000000,  0.0322290100000000,  0.1114608300000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.9426411500000000,  0.0502483000000000,  0.3986927600000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.0573588500000000,  0.5502483000000000,  0.1013072400000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.0573588500000000,  0.9497517000000000,  0.6013072400000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.9426411500000000,  0.4497517000000000,  0.8986927600000000 ]
  mass: 85.467800
- symbol: In # 17
  coordinates: [  0.1835489100000000,  0.7199318500000000,  0.3331654100000000 ]
  mass: 114.818000
- symbol: In # 18
  coordinates: [  0.8164510900000000,  0.2199318500000000,  0.1668345900000000 ]
  mass: 114.818000
- symbol: In # 19
  coordinates: [  0.8164510900000000,  0.2800681500000000,  0.6668345900000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.1835489100000000,  0.7800681500000000,  0.8331654100000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.5931120300000000,  0.2133105900000000,  0.2293719900000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.4068879700000000,  0.7133105900000000,  0.2706280100000000 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.4068879700000000,  0.7866894100000000,  0.7706280100000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.5931120300000000,  0.2866894100000000,  0.7293719900000000 ]
  mass: 114.818000
- symbol: In # 25
  coordinates: [  0.3194076100000000,  0.2363402800000000,  0.3238559100000000 ]
  mass: 114.818000
- symbol: In # 26
  coordinates: [  0.6805923900000000,  0.7363402800000000,  0.1761440900000000 ]
  mass: 114.818000
- symbol: In # 27
  coordinates: [  0.6805923900000000,  0.7636597200000000,  0.6761440900000000 ]
  mass: 114.818000
- symbol: In # 28
  coordinates: [  0.3194076100000000,  0.2636597200000000,  0.8238559100000000 ]
  mass: 114.818000
- symbol: In # 29
  coordinates: [  0.0932128800000000,  0.2369958400000000,  0.2584897500000000 ]
  mass: 114.818000
- symbol: In # 30
  coordinates: [  0.9067871199999999,  0.7369958400000000,  0.2415102500000000 ]
  mass: 114.818000
- symbol: In # 31
  coordinates: [  0.9067871199999999,  0.7630041600000000,  0.7415102500000000 ]
  mass: 114.818000
- symbol: In # 32
  coordinates: [  0.0932128800000000,  0.2630041600000000,  0.7584897500000000 ]
  mass: 114.818000
- symbol: Sb # 33
  coordinates: [  0.5239756100000000,  0.5370101900000001,  0.1704670300000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.4760243900000000,  0.0370101900000000,  0.3295329700000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.4760243900000000,  0.4629898100000000,  0.8295329700000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.5239756100000000,  0.9629898099999999,  0.6704670300000000 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.3364568300000000,  0.5569689300000000,  0.4064951600000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.6635431700000000,  0.0569689300000000,  0.0935048400000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.6635431700000000,  0.4430310700000000,  0.5935048400000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.3364568300000000,  0.9430310700000000,  0.9064951600000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.1702371700000000,  0.0681658700000000,  0.3907993400000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.8297628300000000,  0.5681658700000000,  0.1092006600000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.8297628300000000,  0.9318341300000000,  0.6092006599999999 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.1702371700000000,  0.4318341300000000,  0.8907993400000001 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.2494104200000000,  0.1638998000000000,  0.6757007600000000 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.7505895800000000,  0.6638998000000000,  0.8242992400000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.7505895800000000,  0.8361002000000000,  0.3242992400000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.2494104200000000,  0.3361002000000000,  0.1757007600000000 ]
  mass: 121.760000
- symbol: Sb # 49
  coordinates: [  0.0224544600000000,  0.5348624300000000,  0.3390475600000000 ]
  mass: 121.760000
- symbol: Sb # 50
  coordinates: [  0.9775455400000000,  0.0348624300000000,  0.1609524400000000 ]
  mass: 121.760000
- symbol: Sb # 51
  coordinates: [  0.9775455400000000,  0.4651375700000000,  0.6609524400000000 ]
  mass: 121.760000
- symbol: Sb # 52
  coordinates: [  0.0224544600000000,  0.9651375700000000,  0.8390475600000000 ]
  mass: 121.760000
- symbol: Sb # 53
  coordinates: [  0.2509707400000000,  0.7845166600000000,  0.6808866200000000 ]
  mass: 121.760000
- symbol: Sb # 54
  coordinates: [  0.7490292600000000,  0.2845166600000000,  0.8191133800000000 ]
  mass: 121.760000
- symbol: Sb # 55
  coordinates: [  0.7490292600000000,  0.2154833400000000,  0.3191133800000000 ]
  mass: 121.760000
- symbol: Sb # 56
  coordinates: [  0.2509707400000000,  0.7154833400000000,  0.1808866200000000 ]
  mass: 121.760000
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.