mp-10577-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.4199204300000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 17.8025696899999986, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.2429262400000001 ] # c
points:
- symbol: N # 1
coordinates: [ 0.8587154800000000, 0.3240811000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.8587154800000000, 0.1759189000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.1412845200000000, 0.6759189000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.1412845200000000, 0.8240811000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.4767752200000000, 0.4895870200000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.4767752200000000, 0.0104129800000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.0061353400000000, 0.5510355000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.0061353400000000, 0.9489645000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.9938646600000000, 0.4489645000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.9938646600000000, 0.0510355000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.3541016900000000, 0.3454725100000000, 0.9703091300000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.3541016900000000, 0.1545274900000000, 0.0296908700000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.6458983100000000, 0.6545274900000000, 0.4703091300000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.6458983100000000, 0.8454725100000000, 0.5296908700000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.6458983100000000, 0.6545274900000000, 0.0296908700000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.6458983100000000, 0.8454725100000000, 0.9703091300000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.3541016900000000, 0.3454725100000000, 0.5296908700000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.3541016900000000, 0.1545274900000000, 0.4703091300000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.5232247799999999, 0.5104129800000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.5232247799999999, 0.9895870200000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: Sr # 21
coordinates: [ 0.0421370300000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 22
coordinates: [ 0.9578629700000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 23
coordinates: [ 0.9578629700000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 87.620000
- symbol: Sr # 24
coordinates: [ 0.0421370300000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 87.620000
- symbol: Sr # 25
coordinates: [ 0.4934535500000000, 0.7352683400000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 26
coordinates: [ 0.4934535500000000, 0.7647316600000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 27
coordinates: [ 0.8131963800000001, 0.9191533100000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 28
coordinates: [ 0.8131963800000001, 0.5808466900000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 29
coordinates: [ 0.1868036200000000, 0.0808466900000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 30
coordinates: [ 0.1868036200000000, 0.4191533100000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 31
coordinates: [ 0.2905260500000000, 0.5753342200000000, 0.9935425300000000 ]
mass: 87.620000
- symbol: Sr # 32
coordinates: [ 0.2905260500000000, 0.9246657800000000, 0.0064574700000000 ]
mass: 87.620000
- symbol: Sr # 33
coordinates: [ 0.7094739500000000, 0.4246657800000000, 0.4935425300000000 ]
mass: 87.620000
- symbol: Sr # 34
coordinates: [ 0.7094739500000000, 0.0753342200000000, 0.5064574700000000 ]
mass: 87.620000
- symbol: Sr # 35
coordinates: [ 0.7094739500000000, 0.4246657800000000, 0.0064574700000000 ]
mass: 87.620000
- symbol: Sr # 36
coordinates: [ 0.7094739500000000, 0.0753342200000000, 0.9935425300000000 ]
mass: 87.620000
- symbol: Sr # 37
coordinates: [ 0.2905260500000000, 0.5753342200000000, 0.5064574700000000 ]
mass: 87.620000
- symbol: Sr # 38
coordinates: [ 0.2905260500000000, 0.9246657800000000, 0.4935425300000000 ]
mass: 87.620000
- symbol: Sr # 39
coordinates: [ 0.5065464500000000, 0.2647316600000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 40
coordinates: [ 0.5065464500000000, 0.2352683400000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Nb # 41
coordinates: [ 0.7220592800000000, 0.5932353700000000, 0.2500000000000000 ]
mass: 92.906380
- symbol: Nb # 42
coordinates: [ 0.7220592800000000, 0.9067646300000000, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 43
coordinates: [ 0.2779407200000000, 0.4067646300000000, 0.7500000000000000 ]
mass: 92.906380
- symbol: Nb # 44
coordinates: [ 0.2779407200000000, 0.0932353700000000, 0.2500000000000000 ]
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
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.