mp-21575-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 14.2458226000000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 17.4982061400000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.1117349200000000 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.9751157800000000, 0.1030956100000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.0248842200000000, 0.8969043900000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.4751157800000000, 0.3969043900000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.5248842200000000, 0.6030956100000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.6904822800000000, 0.4804518700000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.3095177200000000, 0.5195481300000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.1904822800000000, 0.0195481300000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.8095177200000000, 0.9804518700000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.8868371600000000, 0.3856137200000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.1131628400000000, 0.6143862800000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.3868371600000000, 0.1143862800000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.6131628400000000, 0.8856137200000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.6110822700000000, 0.2501644800000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.3889177300000000, 0.7498355200000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.1110822700000000, 0.2498355200000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.8889177300000000, 0.7501644800000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.9075724200000000, 0.5853283000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.0924275800000000, 0.4146717000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.4075724200000000, 0.9146717000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.5924275800000000, 0.0853283000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.6825735700000000, 0.7142804300000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.3174264300000000, 0.2857195700000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.1825735700000000, 0.7857195700000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.8174264300000000, 0.2142804300000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: In # 25
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 114.818000
- symbol: In # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: In # 27
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 114.818000
- symbol: In # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: Pr # 29
coordinates: [ 0.6861992200000000, 0.3540434300000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 30
coordinates: [ 0.3138007800000000, 0.6459565700000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 31
coordinates: [ 0.1861992200000000, 0.1459565700000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 32
coordinates: [ 0.8138007800000000, 0.8540434300000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 33
coordinates: [ 0.7475628700000000, 0.1039988100000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 34
coordinates: [ 0.2524371300000000, 0.8960011900000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 35
coordinates: [ 0.2475628700000000, 0.3960011900000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 36
coordinates: [ 0.7524371300000000, 0.6039988100000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 37
coordinates: [ 0.9570906100000000, 0.2763047300000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 38
coordinates: [ 0.0429093900000000, 0.7236952700000000, 0.0000000000000000 ]
mass: 140.907650
- symbol: Pr # 39
coordinates: [ 0.4570906100000000, 0.2236952700000000, 0.5000000000000000 ]
mass: 140.907650
- symbol: Pr # 40
coordinates: [ 0.5429093900000000, 0.7763047300000000, 0.5000000000000000 ]
mass: 140.907650
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.