mp-15431-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.1127852899999997, 0.0000000000000000, 0.0206280200000000 ] # a
- [ 0.0000000000000000, 6.6446424300000002, 0.0000000000000000 ] # b
- [ -0.0537254300000000, 0.0000000000000000, 14.3051590700000002 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.1397162000000000, 0.9570059800000000, 0.0118562200000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.8602838000000000, 0.4570059800000000, 0.4881437800000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.8602838000000000, 0.0429940200000000, 0.9881437800000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.1397162000000000, 0.5429940200000000, 0.5118562200000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.6544976800000000, 0.5721371900000000, 0.9755505100000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.3455023200000000, 0.0721371900000000, 0.5244494900000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.3455023200000000, 0.4278628100000000, 0.0244494900000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.6544976800000000, 0.9278628100000000, 0.4755505100000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.9171316300000000, 0.5447644900000000, 0.8902628400000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.0828683700000000, 0.0447644900000000, 0.6097371600000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.0828683700000000, 0.4552355100000000, 0.1097371600000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.9171316300000000, 0.9552355100000000, 0.3902628400000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.4352013700000000, 0.9144630400000000, 0.0902488800000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.5647986300000000, 0.4144630400000000, 0.4097511200000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.5647986300000000, 0.0855369600000000, 0.9097511200000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.4352013700000000, 0.5855369600000000, 0.5902488800000000 ]
mass: 22.989769
- symbol: Ga # 17
coordinates: [ 0.6825189200000000, 0.2766509500000000, 0.1588665100000000 ]
mass: 69.723000
- symbol: Ga # 18
coordinates: [ 0.3174810800000000, 0.7766509500000000, 0.3411334900000000 ]
mass: 69.723000
- symbol: Ga # 19
coordinates: [ 0.3174810800000000, 0.7233490500000000, 0.8411334900000000 ]
mass: 69.723000
- symbol: Ga # 20
coordinates: [ 0.6825189200000000, 0.2233490500000000, 0.6588665100000000 ]
mass: 69.723000
- symbol: Ga # 21
coordinates: [ 0.0907276500000000, 0.7806754100000000, 0.2718960700000000 ]
mass: 69.723000
- symbol: Ga # 22
coordinates: [ 0.9092723500000000, 0.2806754100000000, 0.2281039300000000 ]
mass: 69.723000
- symbol: Ga # 23
coordinates: [ 0.9092723500000000, 0.2193245900000000, 0.7281039300000000 ]
mass: 69.723000
- symbol: Ga # 24
coordinates: [ 0.0907276500000000, 0.7193245900000000, 0.7718960700000000 ]
mass: 69.723000
- symbol: Ga # 25
coordinates: [ 0.8142867300000000, 0.7549886000000000, 0.1681267700000000 ]
mass: 69.723000
- symbol: Ga # 26
coordinates: [ 0.1857132700000000, 0.2549886000000000, 0.3318732300000000 ]
mass: 69.723000
- symbol: Ga # 27
coordinates: [ 0.1857132700000000, 0.2450114000000000, 0.8318732300000000 ]
mass: 69.723000
- symbol: Ga # 28
coordinates: [ 0.8142867300000000, 0.7450114000000000, 0.6681267700000000 ]
mass: 69.723000
- symbol: Ga # 29
coordinates: [ 0.5873804700000000, 0.7580070100000000, 0.2416770900000000 ]
mass: 69.723000
- symbol: Ga # 30
coordinates: [ 0.4126195300000000, 0.2580070100000000, 0.2583229100000000 ]
mass: 69.723000
- symbol: Ga # 31
coordinates: [ 0.4126195300000000, 0.2419929900000000, 0.7583229100000000 ]
mass: 69.723000
- symbol: Ga # 32
coordinates: [ 0.5873804700000000, 0.7419929900000000, 0.7416770900000000 ]
mass: 69.723000
- symbol: As # 33
coordinates: [ 0.9718003700000000, 0.9582564500000000, 0.1671741800000000 ]
mass: 74.921600
- symbol: As # 34
coordinates: [ 0.0281996300000000, 0.4582564500000000, 0.3328258200000000 ]
mass: 74.921600
- symbol: As # 35
coordinates: [ 0.0281996300000000, 0.0417435500000000, 0.8328258200000000 ]
mass: 74.921600
- symbol: As # 36
coordinates: [ 0.9718003700000000, 0.5417435500000000, 0.6671741800000000 ]
mass: 74.921600
- symbol: As # 37
coordinates: [ 0.8407919400000000, 0.4406017000000000, 0.0832402400000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.1592080600000000, 0.9406017000000000, 0.4167597600000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.1592080600000000, 0.5593983000000000, 0.9167597600000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.8407919400000000, 0.0593983000000000, 0.5832402400000000 ]
mass: 74.921600
- symbol: As # 41
coordinates: [ 0.6603071600000000, 0.9351998800000000, 0.1010505000000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.3396928400000000, 0.4351998800000000, 0.3989495000000000 ]
mass: 74.921600
- symbol: As # 43
coordinates: [ 0.3396928400000000, 0.0648001200000000, 0.8989495000000000 ]
mass: 74.921600
- symbol: As # 44
coordinates: [ 0.6603071600000000, 0.5648001200000000, 0.6010505000000000 ]
mass: 74.921600
- symbol: As # 45
coordinates: [ 0.7493880200000000, 0.8427763000000000, 0.8266458900000000 ]
mass: 74.921600
- symbol: As # 46
coordinates: [ 0.2506119800000000, 0.3427763000000000, 0.6733541100000000 ]
mass: 74.921600
- symbol: As # 47
coordinates: [ 0.2506119800000000, 0.1572237000000000, 0.1733541100000000 ]
mass: 74.921600
- symbol: As # 48
coordinates: [ 0.7493880200000000, 0.6572237000000000, 0.3266458900000000 ]
mass: 74.921600
- symbol: As # 49
coordinates: [ 0.5200539300000000, 0.4664997900000000, 0.1544615400000000 ]
mass: 74.921600
- symbol: As # 50
coordinates: [ 0.4799460700000000, 0.9664997900000000, 0.3455384600000000 ]
mass: 74.921600
- symbol: As # 51
coordinates: [ 0.4799460700000000, 0.5335002100000000, 0.8455384600000000 ]
mass: 74.921600
- symbol: As # 52
coordinates: [ 0.5200539300000000, 0.0335002100000000, 0.6544615400000000 ]
mass: 74.921600
- symbol: As # 53
coordinates: [ 0.7485070500000000, 0.2170630500000000, 0.8203119100000000 ]
mass: 74.921600
- symbol: As # 54
coordinates: [ 0.2514929500000000, 0.7170630500000000, 0.6796880900000000 ]
mass: 74.921600
- symbol: As # 55
coordinates: [ 0.2514929500000000, 0.7829369500000000, 0.1796880900000000 ]
mass: 74.921600
- symbol: As # 56
coordinates: [ 0.7485070500000000, 0.2829369500000000, 0.3203119100000000 ]
mass: 74.921600
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
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.