mp-558198-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.0788311700000008, 0.0000000000000000, -0.0030172800000000 ] # a
- [ 0.0000000000000000, 8.2101900000000008, 0.0000000000000000 ] # b
- [ -3.6274511399999998, 0.0000000000000000, 7.9084222000000004 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.6378279800000000, 0.9431516800000000, 0.4378916800000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.3621720200000000, 0.0568483200000000, 0.5621083200000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.3621720200000000, 0.9431516800000000, 0.0621083200000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.6378279800000000, 0.0568483200000000, 0.9378916800000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.1378279800000000, 0.4431516800000000, 0.4378916800000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.8621720200000000, 0.5568483200000000, 0.5621083200000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.8621720200000000, 0.4431516800000000, 0.0621083200000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.1378279800000000, 0.5568483200000000, 0.9378916800000000 ]
mass: 22.989769
- symbol: Cd # 9
coordinates: [ 0.5000000000000000, 0.4324129700000000, 0.2500000000000000 ]
mass: 112.411000
- symbol: Cd # 10
coordinates: [ 0.5000000000000000, 0.5675870300000000, 0.7500000000000000 ]
mass: 112.411000
- symbol: Cd # 11
coordinates: [ 0.0000000000000000, 0.9324129700000000, 0.2500000000000000 ]
mass: 112.411000
- symbol: Cd # 12
coordinates: [ 0.0000000000000000, 0.0675870300000000, 0.7500000000000000 ]
mass: 112.411000
- symbol: S # 13
coordinates: [ 0.3103074600000000, 0.7129147800000000, 0.3135372200000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.6896925400000000, 0.7129147800000000, 0.1864627800000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.6896925400000000, 0.2870852200000000, 0.6864627800000001 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.3103074600000000, 0.2870852200000000, 0.8135372199999999 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.8103074600000000, 0.2129147800000000, 0.3135372200000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.1896925400000000, 0.2129147800000000, 0.1864627800000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.1896925400000000, 0.7870852200000000, 0.6864627800000001 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.8103074600000000, 0.7870852200000000, 0.8135372199999999 ]
mass: 32.065000
- symbol: O # 21
coordinates: [ 0.6488929300000000, 0.2297081700000000, 0.2487683400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.1388969800000000, 0.9100240500000000, 0.5490721200000001 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.1580975800000000, 0.8496183300000000, 0.8301557500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3511070700000000, 0.7702918300000000, 0.7512316600000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.1388969800000000, 0.0899759500000000, 0.0490721200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6147249900000000, 0.8713635800000000, 0.1324140600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3852750100000000, 0.8713635800000000, 0.3675859400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6147249900000000, 0.1286364200000000, 0.6324140600000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8611030200000001, 0.9100240500000000, 0.9509278799999999 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8419024200000000, 0.8496183300000000, 0.6698442500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.3511070700000000, 0.2297081700000000, 0.2512316600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8419024200000000, 0.1503816700000000, 0.1698442500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6488929300000000, 0.7702918300000000, 0.7487683400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1580975800000000, 0.1503816700000000, 0.3301557500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3852750100000000, 0.1286364200000000, 0.8675859400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8611030200000001, 0.0899759500000000, 0.4509278800000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1488929300000000, 0.7297081700000000, 0.2487683400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6388969799999999, 0.4100240500000000, 0.5490721200000001 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6580975800000000, 0.3496183300000000, 0.8301557500000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8511070700000000, 0.2702918300000000, 0.7512316600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6388969799999999, 0.5899759500000000, 0.0490721200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.1147249900000000, 0.3713635800000000, 0.1324140600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8852750100000000, 0.3713635800000000, 0.3675859400000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1147249900000000, 0.6286364200000000, 0.6324140600000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.3611030200000000, 0.4100240500000000, 0.9509278799999999 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3419024200000000, 0.3496183300000000, 0.6698442500000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8511070700000000, 0.7297081700000000, 0.2512316600000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3419024200000000, 0.6503816700000000, 0.1698442500000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.1488929300000000, 0.2702918300000000, 0.7487683400000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6580975800000000, 0.6503816700000000, 0.3301557500000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.8852750100000000, 0.6286364200000000, 0.8675859400000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.3611030200000000, 0.5899759500000000, 0.4509278800000000 ]
mass: 15.999400
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
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.