mp-12193-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.6406336599999998, 0.0000000000000000, 0.0013101100000000 ] # a
- [ 0.0000000000000000, 5.4497723799999997, 0.0000000000000000 ] # b
- [ -1.9315804800000000, 0.0000000000000000, 12.9035605400000009 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4557545700000000, 0.9805260600000000, 0.4808361900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5442454300000000, 0.4805260600000000, 0.5191638100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0339681400000000, 0.9816063700000000, 0.4792108600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9660318600000000, 0.4816063700000000, 0.5207891400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2772771800000000, 0.6878215400000000, 0.6093758100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7227228200000000, 0.1878215400000000, 0.3906241900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7727023400000000, 0.8336017300000000, 0.5914482800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2272976600000000, 0.3336017300000000, 0.4085517200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0675279900000000, 0.0648523500000000, 0.6809752300000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9324720100000000, 0.5648523500000000, 0.3190247700000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5219598600000001, 0.0611368300000000, 0.6823796300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4780401400000000, 0.5611368300000000, 0.3176203700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9950485300000000, 0.5501715500000000, 0.7311165800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0049514700000000, 0.0501715500000000, 0.2688834200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.6190392800000000, 0.5462491400000000, 0.7282336400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3809607200000000, 0.0462491400000000, 0.2717663600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3256334900000000, 0.3141805000000000, 0.8043839500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6743665100000000, 0.8141805000000000, 0.1956160500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8271806600000000, 0.1496451500000000, 0.8062117400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1728193400000000, 0.6496451500000000, 0.1937882600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1271279600000000, 0.9254132500000000, 0.8881263800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3690869800000000, 0.9375236400000000, 0.0706303900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8728720400000000, 0.4254132500000000, 0.1118736200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.4220472500000000, 0.4499910700000000, 0.0936499400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0904413700000000, 0.4203148600000000, 0.9424724300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9095586300000000, 0.9203148600000000, 0.0575275700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6309130200000000, 0.4375236400000000, 0.9293696100000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5779527500000000, 0.9499910700000000, 0.9063500600000000 ]
mass: 15.999400
- symbol: Ti # 29
coordinates: [ 0.0280871800000000, 0.7442130500000000, 0.6215767500000000 ]
mass: 47.867000
- symbol: Ti # 30
coordinates: [ 0.9719128200000000, 0.2442130500000000, 0.3784232500000000 ]
mass: 47.867000
- symbol: Ti # 31
coordinates: [ 0.5311947100000000, 0.7424124300000000, 0.6189793700000000 ]
mass: 47.867000
- symbol: Ti # 32
coordinates: [ 0.4688052900000000, 0.2424124300000000, 0.3810206300000000 ]
mass: 47.867000
- symbol: Ti # 33
coordinates: [ 0.0851105500000000, 0.2122789600000000, 0.8257879000000000 ]
mass: 47.867000
- symbol: Ti # 34
coordinates: [ 0.9148894500000000, 0.7122789600000000, 0.1742121000000000 ]
mass: 47.867000
- symbol: Ti # 35
coordinates: [ 0.5725188300000000, 0.2204391100000000, 0.8200117099999999 ]
mass: 47.867000
- symbol: Ti # 36
coordinates: [ 0.4274811700000000, 0.7204391100000000, 0.1799882900000000 ]
mass: 47.867000
- symbol: Nd # 37
coordinates: [ 0.2704377400000000, 0.2453709100000000, 0.5889921200000000 ]
mass: 144.242000
- symbol: Nd # 38
coordinates: [ 0.7295622600000000, 0.7453709100000000, 0.4110078800000000 ]
mass: 144.242000
- symbol: Nd # 39
coordinates: [ 0.7818341500000000, 0.2582683200000000, 0.6221478900000000 ]
mass: 144.242000
- symbol: Nd # 40
coordinates: [ 0.2181658500000000, 0.7582683200000000, 0.3778521100000000 ]
mass: 144.242000
- symbol: Nd # 41
coordinates: [ 0.3550544600000000, 0.6496479300000000, 0.9294019400000000 ]
mass: 144.242000
- symbol: Nd # 42
coordinates: [ 0.6449455400000000, 0.1496479300000000, 0.0705980600000000 ]
mass: 144.242000
- symbol: Nd # 43
coordinates: [ 0.8509161600000000, 0.7213352600000000, 0.8824107100000000 ]
mass: 144.242000
- symbol: Nd # 44
coordinates: [ 0.1490838400000000, 0.2213352600000000, 0.1175892900000000 ]
mass: 144.242000
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
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.
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