mp-17701-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.0070816100000002, 0.0000000000000000, -0.0153017300000000 ] # a
- [ 0.0000000000000000, 11.1685535199999997, 0.0000000000000000 ] # b
- [ -0.5734035500000000, 0.0000000000000000, 12.4892635500000004 ] # c
points:
- symbol: N # 1
coordinates: [ 0.5000000000000000, 0.0050334000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.0000000000000000, 0.4949666000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.5000000000000000, 0.4064842300000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.0000000000000000, 0.0935157700000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.1592769100000000, 0.1628179500000000, 0.3768965200000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.8407230900000000, 0.1628179500000000, 0.1231034800000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.3407230900000000, 0.3371820500000000, 0.6231034800000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.6592769100000000, 0.3371820500000000, 0.8768965200000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.2051854500000000, 0.4066710100000000, 0.0393993400000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.7051854500000000, 0.0933289900000000, 0.5393993400000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.2948145500000000, 0.0933289900000000, 0.9606006600000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.7948145500000000, 0.4066710100000000, 0.4606006600000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.0000000000000000, 0.5050334000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.5000000000000000, 0.9949666000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.0000000000000000, 0.9064842300000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.5000000000000000, 0.5935157700000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.6592769100000000, 0.6628179500000000, 0.3768965200000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.3407230900000000, 0.6628179500000000, 0.1231034800000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.8407230900000000, 0.8371820500000000, 0.6231034800000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.1592769100000000, 0.8371820500000000, 0.8768965200000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.7051854500000000, 0.9066710100000001, 0.0393993400000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.2051854500000000, 0.5933289899999999, 0.5393993400000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.7948145500000000, 0.5933289899999999, 0.9606006600000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.2948145500000000, 0.9066710100000001, 0.4606006600000000 ]
mass: 14.006700
- symbol: Sr # 25
coordinates: [ 0.2723427300000000, 0.1154228700000000, 0.5776031700000001 ]
mass: 87.620000
- symbol: Sr # 26
coordinates: [ 0.7390727600000000, 0.2023240700000000, 0.3579257200000000 ]
mass: 87.620000
- symbol: Sr # 27
coordinates: [ 0.2390727600000000, 0.2976759300000000, 0.8579257200000000 ]
mass: 87.620000
- symbol: Sr # 28
coordinates: [ 0.7609272400000000, 0.2976759300000000, 0.6420742800000000 ]
mass: 87.620000
- symbol: Sr # 29
coordinates: [ 0.2276572700000000, 0.3845771300000000, 0.4223968300000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.7723427300000000, 0.3845771300000000, 0.0776031700000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.7276572700000000, 0.1154228700000000, 0.9223968299999999 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.2609272400000000, 0.2023240700000000, 0.1420742800000000 ]
mass: 87.620000
- symbol: Sr # 33
coordinates: [ 0.7723427300000000, 0.6154228700000000, 0.5776031700000001 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.2390727600000000, 0.7023240700000000, 0.3579257200000000 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.7390727600000000, 0.7976759300000000, 0.8579257200000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.2609272400000000, 0.7976759300000000, 0.6420742800000000 ]
mass: 87.620000
- symbol: Sr # 37
coordinates: [ 0.7276572700000000, 0.8845771300000000, 0.4223968300000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.2723427300000000, 0.8845771300000000, 0.0776031700000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.2276572700000000, 0.6154228700000000, 0.9223968299999999 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.7609272400000000, 0.7023240700000000, 0.1420742800000000 ]
mass: 87.620000
- symbol: Nb # 41
coordinates: [ 0.7689092000000000, 0.0012893400000000, 0.1635338100000000 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.2310908000000000, 0.0012893400000000, 0.3364661900000000 ]
mass: 92.906380
- symbol: Nb # 43
coordinates: [ 0.7310908000000000, 0.4987106600000000, 0.8364661900000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.2689092000000000, 0.4987106600000000, 0.6635338100000000 ]
mass: 92.906380
- symbol: Nb # 45
coordinates: [ 0.2689092000000000, 0.5012893400000000, 0.1635338100000000 ]
mass: 92.906380
- symbol: Nb # 46
coordinates: [ 0.7310908000000000, 0.5012893400000000, 0.3364661900000000 ]
mass: 92.906380
- symbol: Nb # 47
coordinates: [ 0.2310908000000000, 0.9987106600000000, 0.8364661900000000 ]
mass: 92.906380
- symbol: Nb # 48
coordinates: [ 0.7689092000000000, 0.9987106600000000, 0.6635338100000000 ]
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
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
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.