mp-16998-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 16.8326800399999996, 0.0000000000000000, 0.0093148500000000 ] # a
- [ 0.0000000000000000, 5.7152227599999996, 0.0000000000000000 ] # b
- [ -1.1561448900000000, 0.0000000000000000, 9.6244036400000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0823428600000000, 0.5000000000000000, 0.7796736700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4176571400000000, 0.0000000000000000, 0.2203263300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2917408000000000, 0.5000000000000000, 0.6563794300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2082592000000000, 0.0000000000000000, 0.3436205700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0661787500000000, 0.7577006900000000, 0.2793209700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4338212500000000, 0.2577006900000000, 0.7206790300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4338212500000000, 0.7422993100000000, 0.7206790300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0661787500000000, 0.2422993100000000, 0.2793209700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3526903200000000, 0.7468756200000000, 0.4463781600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0000000000000000, 0.7248311600000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0000000000000000, 0.2751688400000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3582189500000000, 0.0000000000000000, 0.8982984800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1417810500000000, 0.5000000000000000, 0.1017015200000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2180234000000000, 0.2399926000000000, 0.8332747100000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2819766000000000, 0.7399926000000000, 0.1667252900000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2819766000000000, 0.2600074000000000, 0.1667252900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.2180234000000000, 0.7600074000000000, 0.8332747100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3526903200000000, 0.2531243800000000, 0.4463781600000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1473096800000000, 0.7531243800000000, 0.5536218400000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1473096800000000, 0.2468756200000000, 0.5536218400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5823428600000000, 0.0000000000000000, 0.7796736700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9176571400000000, 0.5000000000000000, 0.2203263300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7917408000000000, 0.0000000000000000, 0.6563794300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7082592000000000, 0.5000000000000000, 0.3436205700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5661787500000000, 0.2577006900000000, 0.2793209700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9338212500000000, 0.7577006900000000, 0.7206790300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9338212500000000, 0.2422993100000000, 0.7206790300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5661787500000000, 0.7422993100000000, 0.2793209700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8526903200000000, 0.2468756200000000, 0.4463781600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5000000000000000, 0.2248311600000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5000000000000000, 0.7751688400000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8582189500000000, 0.5000000000000000, 0.8982984800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6417810500000000, 0.0000000000000000, 0.1017015200000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.7180234000000000, 0.7399926000000000, 0.8332747100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7819766000000000, 0.2399926000000000, 0.1667252900000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7819766000000000, 0.7600074000000000, 0.1667252900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7180234000000000, 0.2600074000000000, 0.8332747100000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8526903200000000, 0.7531243800000000, 0.4463781600000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6473096800000000, 0.2531243800000000, 0.5536218400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6473096800000000, 0.7468756200000000, 0.5536218400000000 ]
mass: 15.999400
- symbol: Nb # 43
coordinates: [ 0.1771404900000000, 0.5000000000000000, 0.6719847200000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.3228595100000000, 0.0000000000000000, 0.3280152800000000 ]
mass: 92.906380
- symbol: Nb # 45
coordinates: [ 0.4806312800000000, 0.0000000000000000, 0.8378284600000000 ]
mass: 92.906380
- symbol: Nb # 46
coordinates: [ 0.0193687200000000, 0.5000000000000000, 0.1621715400000000 ]
mass: 92.906380
- symbol: Nb # 47
coordinates: [ 0.0988036200000000, 0.0000000000000000, 0.4160008200000000 ]
mass: 92.906380
- symbol: Nb # 48
coordinates: [ 0.4011963800000000, 0.5000000000000000, 0.5839991800000000 ]
mass: 92.906380
- symbol: Nb # 49
coordinates: [ 0.6771404900000000, 0.0000000000000000, 0.6719847200000000 ]
mass: 92.906380
- symbol: Nb # 50
coordinates: [ 0.8228595100000000, 0.5000000000000000, 0.3280152800000000 ]
mass: 92.906380
- symbol: Nb # 51
coordinates: [ 0.9806312800000000, 0.5000000000000000, 0.8378284600000000 ]
mass: 92.906380
- symbol: Nb # 52
coordinates: [ 0.5193687200000000, 0.0000000000000000, 0.1621715400000000 ]
mass: 92.906380
- symbol: Nb # 53
coordinates: [ 0.5988036200000000, 0.5000000000000000, 0.4160008200000000 ]
mass: 92.906380
- symbol: Nb # 54
coordinates: [ 0.9011963800000000, 0.0000000000000000, 0.5839991800000000 ]
mass: 92.906380
- symbol: Te # 55
coordinates: [ 0.2254398000000000, 0.5000000000000000, 0.2508941700000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.2745602000000000, 0.0000000000000000, 0.7491058300000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.7254398000000000, 0.0000000000000000, 0.2508941700000000 ]
mass: 127.600000
- symbol: Te # 58
coordinates: [ 0.7745602000000000, 0.5000000000000000, 0.7491058300000000 ]
mass: 127.600000
- symbol: Ba # 59
coordinates: [ 0.3595648100000000, 0.5000000000000000, 0.9684359900000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.1404351900000000, 0.0000000000000000, 0.0315640100000000 ]
mass: 137.327000
- symbol: Ba # 61
coordinates: [ 0.8595648100000000, 0.0000000000000000, 0.9684359900000000 ]
mass: 137.327000
- symbol: Ba # 62
coordinates: [ 0.6404351900000000, 0.5000000000000000, 0.0315640100000000 ]
mass: 137.327000
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
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
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.