mp-6566-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9957080900000008, 0.0000000100000000, 0.0000000000000000 ] # a
- [ -4.4978540499999999, 7.7905117199999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.2517318900000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.7356657900000000, 0.6047172600000000, 0.1826185600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4302474400000000, 0.8998550300000000, 0.9790663200000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4696076100000000, 0.5697525600000000, 0.9790663200000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5303923900000000, 0.4302474400000000, 0.4790663200000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5697525600000000, 0.1001449700000000, 0.4790663200000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1001449700000000, 0.5303923900000000, 0.9790663200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9024959299999999, 0.7777387500000000, 0.4955404200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1247571700000000, 0.9024959299999999, 0.9955404200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7777387500000000, 0.8752428300000000, 0.9955404200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2222612500000000, 0.1247571700000000, 0.4955404200000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.8752428300000000, 0.0975040700000000, 0.4955404200000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0975040700000000, 0.2222612500000000, 0.9955404200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8157936000000000, 0.2286565300000000, 0.8581594200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5871370700000000, 0.8157936000000000, 0.3581594200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1309485500000000, 0.7356657900000000, 0.6826185600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7713434700000000, 0.5871370700000000, 0.8581594200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4128629300000000, 0.1842064000000000, 0.8581594200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1842064000000000, 0.7713434700000000, 0.3581594200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8690514499999999, 0.2643342100000000, 0.1826185600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6047172600000000, 0.8690514499999999, 0.6826185600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.2643342100000000, 0.3952827400000000, 0.6826185600000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2286565300000000, 0.4128629300000000, 0.3581594200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3952827400000000, 0.1309485500000000, 0.1826185600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8998550300000000, 0.4696076100000000, 0.4790663200000000 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.6895799800000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1895799800000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1995624800000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6995624800000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.2718977500000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.7718977500000000 ]
mass: 22.989769
- symbol: Zn # 31
coordinates: [ 0.6764821600000001, 0.6614564900000000, 0.3946690300000000 ]
mass: 65.409000
- symbol: Zn # 32
coordinates: [ 0.0150256700000000, 0.6764821600000001, 0.8946690300000000 ]
mass: 65.409000
- symbol: Zn # 33
coordinates: [ 0.6614564900000000, 0.9849743300000000, 0.8946690300000000 ]
mass: 65.409000
- symbol: Zn # 34
coordinates: [ 0.3235178400000000, 0.3385435100000000, 0.8946690300000000 ]
mass: 65.409000
- symbol: Zn # 35
coordinates: [ 0.9849743300000000, 0.3235178400000000, 0.3946690300000000 ]
mass: 65.409000
- symbol: Zn # 36
coordinates: [ 0.3385435100000000, 0.0150256700000000, 0.3946690300000000 ]
mass: 65.409000
- symbol: As # 37
coordinates: [ 0.0276123300000000, 0.6856531900000000, 0.5021328600000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.3419591200000000, 0.0276123300000000, 0.0021328600000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.6856531900000000, 0.6580408800000001, 0.0021328600000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.3143468100000000, 0.3419591200000000, 0.5021328600000000 ]
mass: 74.921600
- symbol: As # 41
coordinates: [ 0.6580408800000001, 0.9723876700000000, 0.5021328600000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.9723876700000000, 0.3143468100000000, 0.0021328600000000 ]
mass: 74.921600
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
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.