mp-3502-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5724796300000001, 0.0000000000000000, 0.0447120300000000 ] # a
- [ 0.0000000000000000, 5.2083385499999997, 0.0000000000000000 ] # b
- [ -1.9395753099999999, 0.0000000000000000, 11.5087389600000005 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2333290600000000, 0.5170780500000000, 0.4642872700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.2666709400000000, 0.0170780500000000, 0.0357127300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2666709400000000, 0.9829219500000000, 0.5357127300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2333290600000000, 0.4829219500000000, 0.9642872700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3062606200000000, 0.8814476300000000, 0.3115433300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1937393800000000, 0.3814476300000000, 0.1884566700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1937393800000000, 0.6185523700000000, 0.6884566700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.3062606200000000, 0.1185523700000000, 0.8115433300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3867742100000000, 0.3837248800000000, 0.3618672400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1132257900000000, 0.8837248800000000, 0.1381327600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4177730000000000, 0.4240838600000000, 0.6417059300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0822270000000000, 0.9240838600000000, 0.8582940700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.0822270000000000, 0.0759161400000000, 0.3582940700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4177730000000000, 0.5759161400000000, 0.1417059300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3867742100000000, 0.6162751200000000, 0.8618672400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1132257900000000, 0.1162751200000000, 0.6381327600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.7333290600000000, 0.0170780500000000, 0.4642872700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7666709400000000, 0.5170780500000000, 0.0357127300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7666709400000000, 0.4829219500000000, 0.5357127300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.7333290600000000, 0.9829219500000000, 0.9642872700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8062606200000000, 0.3814476300000000, 0.3115433300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6937393800000000, 0.8814476300000000, 0.1884566700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6937393800000000, 0.1185523700000000, 0.6884566700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8062606200000000, 0.6185523700000000, 0.8115433300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8867742100000000, 0.8837248800000000, 0.3618672400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6132257900000000, 0.3837248800000000, 0.1381327600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9177729999999999, 0.9240838600000000, 0.6417059300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5822270000000001, 0.4240838600000000, 0.8582940700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.5822270000000001, 0.5759161400000000, 0.3582940700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9177729999999999, 0.0759161400000000, 0.1417059300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8867742100000000, 0.1162751200000000, 0.8618672400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6132257900000000, 0.6162751200000000, 0.6381327600000000 ]
mass: 15.999400
- symbol: Zn # 33
coordinates: [ 0.2705265700000000, 0.2894240100000000, 0.6555590700000000 ]
mass: 65.409000
- symbol: Zn # 34
coordinates: [ 0.2294734300000000, 0.7894240100000000, 0.8444409300000000 ]
mass: 65.409000
- symbol: Zn # 35
coordinates: [ 0.2294734300000000, 0.2105759900000000, 0.3444409300000000 ]
mass: 65.409000
- symbol: Zn # 36
coordinates: [ 0.2705265700000000, 0.7105759900000000, 0.1555590700000000 ]
mass: 65.409000
- symbol: Zn # 37
coordinates: [ 0.7705265700000000, 0.7894240100000000, 0.6555590700000000 ]
mass: 65.409000
- symbol: Zn # 38
coordinates: [ 0.7294734300000000, 0.2894240100000000, 0.8444409300000000 ]
mass: 65.409000
- symbol: Zn # 39
coordinates: [ 0.7294734300000000, 0.7105759900000000, 0.3444409300000000 ]
mass: 65.409000
- symbol: Zn # 40
coordinates: [ 0.7705265700000000, 0.2105759900000000, 0.1555590700000000 ]
mass: 65.409000
- symbol: Te # 41
coordinates: [ 0.0000000000000000, 0.8508924400000000, 0.2500000000000000 ]
mass: 127.600000
- symbol: Te # 42
coordinates: [ 0.0000000000000000, 0.1491075600000000, 0.7500000000000000 ]
mass: 127.600000
- symbol: Te # 43
coordinates: [ 0.3654899100000000, 0.2998071500000000, 0.9493656800000000 ]
mass: 127.600000
- symbol: Te # 44
coordinates: [ 0.1345100900000000, 0.7998071500000000, 0.5506343200000000 ]
mass: 127.600000
- symbol: Te # 45
coordinates: [ 0.1345100900000000, 0.2001928500000000, 0.0506343200000000 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.3654899100000000, 0.7001928500000000, 0.4493656800000000 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.5000000000000000, 0.3508924400000000, 0.2500000000000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.5000000000000000, 0.6491075600000000, 0.7500000000000000 ]
mass: 127.600000
- symbol: Te # 49
coordinates: [ 0.8654899100000000, 0.7998071500000000, 0.9493656800000000 ]
mass: 127.600000
- symbol: Te # 50
coordinates: [ 0.6345100900000000, 0.2998071500000000, 0.5506343200000000 ]
mass: 127.600000
- symbol: Te # 51
coordinates: [ 0.6345100900000000, 0.7001928500000000, 0.0506343200000000 ]
mass: 127.600000
- symbol: Te # 52
coordinates: [ 0.8654899100000000, 0.2001928500000000, 0.4493656800000000 ]
mass: 127.600000
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.