mp-16819-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.2843752000000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 12.2949065500000003, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2925478699999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5307419700000000, 0.0867727700000000, 0.3445745500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0307419700000000, 0.4132272300000000, 0.6554254500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9692580300000000, 0.9132272299999999, 0.8445745500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4692580300000000, 0.5867727700000001, 0.1554254500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.4692580300000000, 0.9132272299999999, 0.6554254500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9692580300000000, 0.5867727700000001, 0.3445745500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0307419700000000, 0.0867727700000000, 0.1554254500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5307419700000000, 0.4132272300000000, 0.8445745500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6509090900000000, 0.4326963900000000, 0.4559047300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1509090900000000, 0.0673036100000000, 0.5440952700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8490909100000000, 0.5673036100000000, 0.9559047300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3490909100000000, 0.9326963900000000, 0.0440952700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3490909100000000, 0.5673036100000000, 0.5440952700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8490909100000000, 0.9326963900000000, 0.4559047300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1509090900000000, 0.4326963900000000, 0.0440952700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6509090900000000, 0.0673036100000000, 0.9559047300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7987379000000000, 0.2238584300000000, 0.5324440800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2987379000000000, 0.2761415700000000, 0.4675559200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7012621000000000, 0.7761415699999999, 0.0324440800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2012621000000000, 0.7238584300000001, 0.9675559200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2012621000000000, 0.7761415699999999, 0.4675559200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7012621000000000, 0.7238584300000001, 0.5324440800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2987379000000000, 0.2238584300000000, 0.9675559200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7987379000000000, 0.2761415700000000, 0.0324440800000000 ]
mass: 15.999400
- symbol: Zn # 25
coordinates: [ 0.8761143100000000, 0.4102803400000000, 0.8902605700000000 ]
mass: 65.409000
- symbol: Zn # 26
coordinates: [ 0.3761143100000000, 0.0897196600000000, 0.1097394300000000 ]
mass: 65.409000
- symbol: Zn # 27
coordinates: [ 0.6238856900000000, 0.5897196600000000, 0.3902605700000000 ]
mass: 65.409000
- symbol: Zn # 28
coordinates: [ 0.1238856900000000, 0.9102803400000000, 0.6097394300000000 ]
mass: 65.409000
- symbol: Zn # 29
coordinates: [ 0.1238856900000000, 0.5897196600000000, 0.1097394300000000 ]
mass: 65.409000
- symbol: Zn # 30
coordinates: [ 0.6238856900000000, 0.9102803400000000, 0.8902605700000000 ]
mass: 65.409000
- symbol: Zn # 31
coordinates: [ 0.3761143100000000, 0.4102803400000000, 0.6097394300000000 ]
mass: 65.409000
- symbol: Zn # 32
coordinates: [ 0.8761143100000000, 0.0897196600000000, 0.3902605700000000 ]
mass: 65.409000
- symbol: Te # 33
coordinates: [ 0.9112996700000000, 0.1448833200000000, 0.9337911200000000 ]
mass: 127.600000
- symbol: Te # 34
coordinates: [ 0.4112996700000000, 0.3551166800000000, 0.0662088800000000 ]
mass: 127.600000
- symbol: Te # 35
coordinates: [ 0.5887003300000000, 0.8551166800000000, 0.4337911200000000 ]
mass: 127.600000
- symbol: Te # 36
coordinates: [ 0.0887003300000000, 0.6448833200000000, 0.5662088800000000 ]
mass: 127.600000
- symbol: Te # 37
coordinates: [ 0.0887003300000000, 0.8551166800000000, 0.0662088800000000 ]
mass: 127.600000
- symbol: Te # 38
coordinates: [ 0.5887003300000000, 0.6448833200000000, 0.9337911200000000 ]
mass: 127.600000
- symbol: Te # 39
coordinates: [ 0.4112996700000000, 0.1448833200000000, 0.5662088800000000 ]
mass: 127.600000
- symbol: Te # 40
coordinates: [ 0.9112996700000000, 0.3551166800000000, 0.4337911200000000 ]
mass: 127.600000
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
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.