mp-15416-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.0235392300000008, 0.0000000000000000, -0.0172637100000000 ] # a
- [ 0.0000000000000000, 14.5985821700000002, 0.0000000000000000 ] # b
- [ -5.5140186199999999, 0.0000000000000000, 10.2645485799999996 ] # c
points:
- symbol: Ga # 1
coordinates: [ 0.9956904200000000, 0.0593607800000000, 0.2581984100000000 ]
mass: 69.723000
- symbol: Ga # 2
coordinates: [ 0.0043095800000000, 0.5593607800000000, 0.2418015900000000 ]
mass: 69.723000
- symbol: Ga # 3
coordinates: [ 0.9956904200000000, 0.4406392200000000, 0.7581984100000000 ]
mass: 69.723000
- symbol: Ga # 4
coordinates: [ 0.1429315600000000, 0.2148432500000000, 0.7554342100000000 ]
mass: 69.723000
- symbol: Ga # 5
coordinates: [ 0.8570684400000000, 0.7148432500000000, 0.7445657900000000 ]
mass: 69.723000
- symbol: Ga # 6
coordinates: [ 0.8570684400000000, 0.7851567500000000, 0.2445657900000000 ]
mass: 69.723000
- symbol: Ga # 7
coordinates: [ 0.1429315600000000, 0.2851567500000000, 0.2554342100000000 ]
mass: 69.723000
- symbol: Ga # 8
coordinates: [ 0.0043095800000000, 0.9406392200000000, 0.7418015900000000 ]
mass: 69.723000
- symbol: As # 9
coordinates: [ 0.2071434100000000, 0.4460980300000000, 0.2571744200000000 ]
mass: 74.921600
- symbol: As # 10
coordinates: [ 0.6280208500000000, 0.8101379399999999, 0.7147947200000000 ]
mass: 74.921600
- symbol: As # 11
coordinates: [ 0.6280208500000000, 0.6898620600000001, 0.2147947200000000 ]
mass: 74.921600
- symbol: As # 12
coordinates: [ 0.3719791500000000, 0.3101379400000000, 0.7852052800000000 ]
mass: 74.921600
- symbol: As # 13
coordinates: [ 0.8902098400000000, 0.2859678500000000, 0.7281594100000000 ]
mass: 74.921600
- symbol: As # 14
coordinates: [ 0.1097901600000000, 0.7859678500000000, 0.7718405900000000 ]
mass: 74.921600
- symbol: As # 15
coordinates: [ 0.1097901600000000, 0.7140321500000000, 0.2718405900000000 ]
mass: 74.921600
- symbol: As # 16
coordinates: [ 0.8902098400000000, 0.2140321500000000, 0.2281594100000000 ]
mass: 74.921600
- symbol: As # 17
coordinates: [ 0.7928565900000000, 0.9460980300000000, 0.2428255800000000 ]
mass: 74.921600
- symbol: As # 18
coordinates: [ 0.7928565900000000, 0.5539019700000000, 0.7428255800000000 ]
mass: 74.921600
- symbol: As # 19
coordinates: [ 0.2071434100000000, 0.0539019700000000, 0.7571744200000000 ]
mass: 74.921600
- symbol: As # 20
coordinates: [ 0.2688601600000000, 0.0341647700000000, 0.2801788300000000 ]
mass: 74.921600
- symbol: As # 21
coordinates: [ 0.2688601600000000, 0.4658352300000000, 0.7801788300000000 ]
mass: 74.921600
- symbol: As # 22
coordinates: [ 0.7311398400000000, 0.9658352300000000, 0.7198211700000000 ]
mass: 74.921600
- symbol: As # 23
coordinates: [ 0.3719791500000000, 0.1898620600000000, 0.2852052800000000 ]
mass: 74.921600
- symbol: As # 24
coordinates: [ 0.7311398400000000, 0.5341647700000000, 0.2198211700000000 ]
mass: 74.921600
- symbol: Rb # 25
coordinates: [ 0.5067511900000000, 0.3828601700000000, 0.5670107700000000 ]
mass: 85.467800
- symbol: Rb # 26
coordinates: [ 0.4932488100000000, 0.8828601700000001, 0.9329892300000000 ]
mass: 85.467800
- symbol: Rb # 27
coordinates: [ 0.4932488100000000, 0.6171398299999999, 0.4329892300000000 ]
mass: 85.467800
- symbol: Rb # 28
coordinates: [ 0.5067511900000000, 0.1171398300000000, 0.0670107700000000 ]
mass: 85.467800
- symbol: Rb # 29
coordinates: [ 0.7915250400000000, 0.3876901500000000, 0.9747586700000000 ]
mass: 85.467800
- symbol: Rb # 30
coordinates: [ 0.2084749600000000, 0.8876901500000000, 0.5252413300000000 ]
mass: 85.467800
- symbol: Rb # 31
coordinates: [ 0.2084749600000000, 0.6123098500000000, 0.0252413300000000 ]
mass: 85.467800
- symbol: Rb # 32
coordinates: [ 0.7915250400000000, 0.1123098500000000, 0.4747586700000000 ]
mass: 85.467800
- symbol: Rb # 33
coordinates: [ 0.4147809500000000, 0.1330632700000000, 0.5940166000000000 ]
mass: 85.467800
- symbol: Rb # 34
coordinates: [ 0.5852190500000000, 0.6330632700000000, 0.9059834000000000 ]
mass: 85.467800
- symbol: Rb # 35
coordinates: [ 0.5852190500000000, 0.8669367300000000, 0.4059834000000000 ]
mass: 85.467800
- symbol: Rb # 36
coordinates: [ 0.4147809500000000, 0.3669367300000000, 0.0940166000000000 ]
mass: 85.467800
- symbol: Rb # 37
coordinates: [ 0.9867189600000000, 0.1283173800000000, 0.9657996400000000 ]
mass: 85.467800
- symbol: Rb # 38
coordinates: [ 0.0132810400000000, 0.6283173800000000, 0.5342003600000000 ]
mass: 85.467800
- symbol: Rb # 39
coordinates: [ 0.0132810400000000, 0.8716826200000000, 0.0342003600000000 ]
mass: 85.467800
- symbol: Rb # 40
coordinates: [ 0.9867189600000000, 0.3716826200000000, 0.4657996400000000 ]
mass: 85.467800
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.