mp-6333-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9582199800000009, 0.0000000000000000, 0.0107895900000000 ] # a
- [ 0.0000000000000000, 9.1553282399999993, 0.0000000000000000 ] # b
- [ -1.6183669700000001, 0.0000000000000000, 5.1498544099999997 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3569196800000000, 0.7534683900000000, 0.3212384800000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6505956500000000, 0.0118437400000000, 0.9807157399999999 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6505956500000000, 0.9881562600000000, 0.4807157400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3494043500000000, 0.9881562600000000, 0.0192842600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8811719200000000, 0.0805249800000000, 0.8468181500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1188280800000000, 0.0805249800000000, 0.6531818500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6430803200000000, 0.7534683900000000, 0.1787615200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8811719200000000, 0.9194750200000000, 0.3468181500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6430803200000000, 0.2465316100000000, 0.6787615200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3569196800000000, 0.2465316100000000, 0.8212384800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1188280800000000, 0.9194750200000000, 0.1531818500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3494043500000000, 0.0118437400000000, 0.5192842600000001 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8569196800000000, 0.2534683900000000, 0.3212384800000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1505956500000000, 0.5118437400000000, 0.9807157399999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1505956500000000, 0.4881562600000000, 0.4807157400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8494043500000000, 0.4881562600000000, 0.0192842600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3811719200000000, 0.5805249800000000, 0.8468181500000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6188280800000000, 0.5805249800000000, 0.6531818500000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1430803200000000, 0.2534683900000000, 0.1787615200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3811719200000000, 0.4194750200000000, 0.3468181500000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1430803200000000, 0.7465316100000000, 0.6787615200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8569196800000000, 0.7465316100000000, 0.8212384800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6188280800000000, 0.4194750200000000, 0.1531818500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8494043500000000, 0.5118437400000000, 0.5192842600000001 ]
mass: 15.999400
- symbol: Na # 25
coordinates: [ 0.5000000000000000, 0.8019852900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.5000000000000000, 0.1980147100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.0000000000000000, 0.3019852900000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.0000000000000000, 0.6980147100000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Si # 29
coordinates: [ 0.7083046300000000, 0.9133258100000000, 0.2515469800000000 ]
mass: 28.085500
- symbol: Si # 30
coordinates: [ 0.2916953700000000, 0.9133258100000000, 0.2484530200000000 ]
mass: 28.085500
- symbol: Si # 31
coordinates: [ 0.7083046300000000, 0.0866741900000000, 0.7515469800000000 ]
mass: 28.085500
- symbol: Si # 32
coordinates: [ 0.2916953700000000, 0.0866741900000000, 0.7484530200000000 ]
mass: 28.085500
- symbol: Si # 33
coordinates: [ 0.2083046300000000, 0.4133258100000000, 0.2515469800000000 ]
mass: 28.085500
- symbol: Si # 34
coordinates: [ 0.7916953700000000, 0.4133258100000000, 0.2484530200000000 ]
mass: 28.085500
- symbol: Si # 35
coordinates: [ 0.2083046300000000, 0.5866741900000000, 0.7515469800000000 ]
mass: 28.085500
- symbol: Si # 36
coordinates: [ 0.7916953700000000, 0.5866741900000000, 0.7484530200000000 ]
mass: 28.085500
- symbol: In # 37
coordinates: [ 0.5000000000000000, 0.3949928300000000, 0.7500000000000000 ]
mass: 114.818000
- symbol: In # 38
coordinates: [ 0.5000000000000000, 0.6050071700000000, 0.2500000000000000 ]
mass: 114.818000
- symbol: In # 39
coordinates: [ 0.0000000000000000, 0.8949928300000000, 0.7500000000000000 ]
mass: 114.818000
- symbol: In # 40
coordinates: [ 0.0000000000000000, 0.1050071700000000, 0.2500000000000000 ]
mass: 114.818000
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
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.