mp-13643-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.7456266400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.7456266400000002, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.2734174399999993 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8561268100000000, 0.3213446900000000, 0.9562045500000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1438731900000000, 0.6786553100000000, 0.4562045500000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3213446900000000, 0.8561268100000000, 0.0437954500000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8213446900000000, 0.6438731900000000, 0.7062045500000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1786553100000000, 0.3561268100000000, 0.2062045500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.6438731900000000, 0.8213446900000000, 0.2937954500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.3561268100000000, 0.1786553100000000, 0.7937954500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.6786553100000000, 0.1438731900000000, 0.5437954500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6623822900000000, 0.9332133300000000, 0.9290535100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3376177100000000, 0.0667866700000000, 0.4290535100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9332133300000000, 0.6623822900000000, 0.0709464900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4332133300000000, 0.8376177100000000, 0.6790535100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5667866700000000, 0.1623822900000000, 0.1790535100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8376177100000000, 0.4332133300000000, 0.3209464900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1623822900000000, 0.5667866700000000, 0.8209464900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.0667866700000000, 0.3376177100000000, 0.5709464900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8029603100000000, 0.1970396900000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3029603100000000, 0.3029603100000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6970396900000000, 0.6970396900000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1970396900000000, 0.8029603100000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0790221000000000, 0.9644858800000000, 0.6209866900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5355141200000000, 0.5790221000000000, 0.8709866900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4644858800000000, 0.4209779000000000, 0.3709866900000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5790221000000000, 0.5355141200000000, 0.1290133100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4209779000000000, 0.4644858800000000, 0.6290133100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9209779000000000, 0.0355141200000000, 0.1209866900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9644858800000000, 0.0790221000000000, 0.3790133100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0355141200000000, 0.9209779000000000, 0.8790133100000000 ]
mass: 15.999400
- symbol: Ge # 29
coordinates: [ 0.8498158000000000, 0.1007313600000000, 0.8821215600000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.1501842000000000, 0.8992686400000000, 0.3821215600000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.1007313600000000, 0.8498158000000000, 0.1178784400000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.6007313600000000, 0.6501842000000000, 0.6321215600000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.3992686400000000, 0.3498158000000000, 0.1321215600000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.6501842000000000, 0.6007313600000000, 0.3678784400000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.3498158000000000, 0.3992686400000000, 0.8678784400000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.8992686400000000, 0.1501842000000000, 0.6178784400000000 ]
mass: 72.640000
- symbol: Er # 37
coordinates: [ 0.6449628400000000, 0.1275710200000000, 0.3641535600000000 ]
mass: 167.259000
- symbol: Er # 38
coordinates: [ 0.3550371600000000, 0.8724289800000000, 0.8641535600000000 ]
mass: 167.259000
- symbol: Er # 39
coordinates: [ 0.1275710200000000, 0.6449628400000000, 0.6358464400000000 ]
mass: 167.259000
- symbol: Er # 40
coordinates: [ 0.6275710200000000, 0.8550371600000000, 0.1141535600000000 ]
mass: 167.259000
- symbol: Er # 41
coordinates: [ 0.3724289800000000, 0.1449628400000000, 0.6141535600000000 ]
mass: 167.259000
- symbol: Er # 42
coordinates: [ 0.8550371600000000, 0.6275710200000000, 0.8858464400000000 ]
mass: 167.259000
- symbol: Er # 43
coordinates: [ 0.1449628400000000, 0.3724289800000000, 0.3858464400000000 ]
mass: 167.259000
- symbol: Er # 44
coordinates: [ 0.8724289800000000, 0.3550371600000000, 0.1358464400000000 ]
mass: 167.259000
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
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.