mp-29924-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.0999830999999993, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 14.5745730499999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 6.6810759400000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4896135300000000, 0.2734122300000000, 0.2229767600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5103864700000000, 0.7265877700000000, 0.2229767600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.9896135300000000, 0.2265877700000000, 0.2770232400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.0103864700000000, 0.7734122300000000, 0.2770232400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5103864700000000, 0.7265877700000000, 0.7770232400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4896135300000000, 0.2734122300000000, 0.7770232400000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0103864700000000, 0.7734122300000000, 0.7229767600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9896135300000000, 0.2265877700000000, 0.7229767600000000 ]
mass: 15.999400
- symbol: Cl # 9
coordinates: [ 0.1746717200000000, 0.6125090300000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 10
coordinates: [ 0.8253282800000000, 0.3874909700000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 11
coordinates: [ 0.6746717200000000, 0.8874909700000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 12
coordinates: [ 0.3253282800000000, 0.1125090300000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 13
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7409168200000000 ]
mass: 35.453000
- symbol: Cl # 14
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7590831800000000 ]
mass: 35.453000
- symbol: Cl # 15
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2590831800000000 ]
mass: 35.453000
- symbol: Cl # 16
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2409168200000000 ]
mass: 35.453000
- symbol: Cl # 17
coordinates: [ 0.2079995300000000, 0.3730881100000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.7920004700000000, 0.6269118900000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.7079995300000000, 0.1269118900000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.2920004700000000, 0.8730881100000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.2055757200000000, 0.3585375600000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.7944242800000000, 0.6414624400000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.7055757200000000, 0.1414624400000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.2944242800000000, 0.8585375600000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.2732492600000000, 0.1298240200000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.7267507400000000, 0.8701759800000000, 0.0000000000000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.7732492600000000, 0.3701759800000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.2267507400000000, 0.6298240200000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Nb # 29
coordinates: [ 0.7399653100000000, 0.2597218600000000, 0.2121330000000000 ]
mass: 92.906380
- symbol: Nb # 30
coordinates: [ 0.2600346900000000, 0.7402781400000000, 0.2121330000000000 ]
mass: 92.906380
- symbol: Nb # 31
coordinates: [ 0.2399653100000000, 0.2402781400000000, 0.2878670000000000 ]
mass: 92.906380
- symbol: Nb # 32
coordinates: [ 0.7600346900000000, 0.7597218600000000, 0.2878670000000000 ]
mass: 92.906380
- symbol: Nb # 33
coordinates: [ 0.2600346900000000, 0.7402781400000000, 0.7878670000000000 ]
mass: 92.906380
- symbol: Nb # 34
coordinates: [ 0.7399653100000000, 0.2597218600000000, 0.7878670000000000 ]
mass: 92.906380
- symbol: Nb # 35
coordinates: [ 0.7600346900000000, 0.7597218600000000, 0.7121330000000000 ]
mass: 92.906380
- symbol: Nb # 36
coordinates: [ 0.2399653100000000, 0.2402781400000000, 0.7121330000000000 ]
mass: 92.906380
- symbol: Nb # 37
coordinates: [ 0.4742663200000000, 0.6348758600000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 38
coordinates: [ 0.5257336800000000, 0.3651241400000000, 0.0000000000000000 ]
mass: 92.906380
- symbol: Nb # 39
coordinates: [ 0.9742663200000000, 0.8651241400000000, 0.5000000000000000 ]
mass: 92.906380
- symbol: Nb # 40
coordinates: [ 0.0257336800000000, 0.1348758600000000, 0.5000000000000000 ]
mass: 92.906380
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.