mp-30145-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.4939966200000008, 0.0000000000000000, -0.0202902800000000 ] # a
- [ 0.0000000000000000, 4.1527937499999998, 0.0000000000000000 ] # b
- [ -2.8715541600000001, 0.0000000000000000, 24.6548655299999986 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.6126122000000001, 0.7500000000000000, 0.4862267900000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.3873878000000000, 0.2500000000000000, 0.5137732100000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.5156347000000000, 0.2500000000000000, 0.3732031100000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.4843653000000000, 0.7500000000000000, 0.6267968900000001 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.5571312300000000, 0.7500000000000000, 0.2382051000000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.4428687700000000, 0.2500000000000000, 0.7617949000000001 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.2632443200000000, 0.7500000000000000, 0.2816058500000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.7367556800000000, 0.2500000000000000, 0.7183941500000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.3281534200000000, 0.2500000000000000, 0.1455135600000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.6718465800000000, 0.7500000000000000, 0.8544864400000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.4115268200000000, 0.7500000000000000, 0.0211734400000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.5884731800000000, 0.2500000000000000, 0.9788265600000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.1056233200000000, 0.7500000000000000, 0.0491317900000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.8943766800000000, 0.2500000000000000, 0.9508682100000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.8113865500000000, 0.7500000000000000, 0.0890340600000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.1886134500000000, 0.2500000000000000, 0.9109659400000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.7484011500000000, 0.2500000000000000, 0.2346514300000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.2515988500000000, 0.7500000000000000, 0.7653485700000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.0366007200000000, 0.2500000000000000, 0.1833262200000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.9633992800000000, 0.7500000000000000, 0.8166737800000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.0994572800000000, 0.7500000000000000, 0.5526247500000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.9005427200000000, 0.2500000000000000, 0.4473752500000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.8017008799999999, 0.7500000000000000, 0.5845990300000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.1982991200000000, 0.2500000000000000, 0.4154009700000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.0277582200000000, 0.2500000000000000, 0.6790658899999999 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.9722417800000001, 0.7500000000000000, 0.3209341100000000 ]
mass: 78.960000
- symbol: Rb # 27
coordinates: [ 0.5799489900000000, 0.2500000000000000, 0.1185966600000000 ]
mass: 85.467800
- symbol: Rb # 28
coordinates: [ 0.4200510100000000, 0.7500000000000000, 0.8814033400000000 ]
mass: 85.467800
- symbol: Rb # 29
coordinates: [ 0.7219901900000000, 0.7500000000000000, 0.3612327200000000 ]
mass: 85.467800
- symbol: Rb # 30
coordinates: [ 0.2780098100000000, 0.2500000000000000, 0.6387672800000000 ]
mass: 85.467800
- symbol: Bi # 31
coordinates: [ 0.4217194600000000, 0.7500000000000000, 0.4359741500000000 ]
mass: 208.980400
- symbol: Bi # 32
coordinates: [ 0.5782805400000000, 0.2500000000000000, 0.5640258500000001 ]
mass: 208.980400
- symbol: Bi # 33
coordinates: [ 0.1931160500000000, 0.7500000000000000, 0.1695361800000000 ]
mass: 208.980400
- symbol: Bi # 34
coordinates: [ 0.8068839500000000, 0.2500000000000000, 0.8304638200000000 ]
mass: 208.980400
- symbol: Bi # 35
coordinates: [ 0.9539852800000000, 0.2500000000000000, 0.0708537300000000 ]
mass: 208.980400
- symbol: Bi # 36
coordinates: [ 0.0460147200000000, 0.7500000000000000, 0.9291462700000001 ]
mass: 208.980400
- symbol: Bi # 37
coordinates: [ 0.1179051700000000, 0.2500000000000000, 0.3082928600000000 ]
mass: 208.980400
- symbol: Bi # 38
coordinates: [ 0.8820948300000000, 0.7500000000000000, 0.6917071400000000 ]
mass: 208.980400
- symbol: Bi # 39
coordinates: [ 0.4360360800000000, 0.2500000000000000, 0.2669816300000000 ]
mass: 208.980400
- symbol: Bi # 40
coordinates: [ 0.5639639200000000, 0.7500000000000000, 0.7330183700000000 ]
mass: 208.980400
- symbol: Bi # 41
coordinates: [ 0.2778571300000000, 0.2500000000000000, 0.0309752200000000 ]
mass: 208.980400
- symbol: Bi # 42
coordinates: [ 0.7221428700000000, 0.7500000000000000, 0.9690247800000000 ]
mass: 208.980400
- symbol: Bi # 43
coordinates: [ 0.8734138900000000, 0.7500000000000000, 0.2122001700000000 ]
mass: 208.980400
- symbol: Bi # 44
coordinates: [ 0.1265861100000000, 0.2500000000000000, 0.7877998300000000 ]
mass: 208.980400
- symbol: Bi # 45
coordinates: [ 0.0526647000000000, 0.7500000000000000, 0.4406096600000000 ]
mass: 208.980400
- symbol: Bi # 46
coordinates: [ 0.9473353000000000, 0.2500000000000000, 0.5593903400000000 ]
mass: 208.980400
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
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.