mp-21760-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.