mp-15432-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.7674313700000006, 0.0000000000000000, -0.0094139100000000 ] # a
- [ 0.0000000000000000, 6.6933610000000003, 0.0000000000000000 ] # b
- [ -0.0855309100000000, 0.0000000000000000, 15.6148662500000004 ] # c
points:
- symbol: K # 1
coordinates: [ 0.1434118200000000, 0.0284048500000000, 0.9937488000000000 ]
mass: 39.098300
- symbol: K # 2
coordinates: [ 0.8565881800000000, 0.5284048500000000, 0.5062512000000000 ]
mass: 39.098300
- symbol: K # 3
coordinates: [ 0.8565881800000000, 0.9715951500000000, 0.0062512000000000 ]
mass: 39.098300
- symbol: K # 4
coordinates: [ 0.1434118200000000, 0.4715951500000000, 0.4937488000000000 ]
mass: 39.098300
- symbol: K # 5
coordinates: [ 0.6538544700000000, 0.4510856800000000, 0.0200815200000000 ]
mass: 39.098300
- symbol: K # 6
coordinates: [ 0.3461455300000000, 0.9510856800000000, 0.4799184800000000 ]
mass: 39.098300
- symbol: K # 7
coordinates: [ 0.3461455300000000, 0.5489143200000000, 0.9799184800000000 ]
mass: 39.098300
- symbol: K # 8
coordinates: [ 0.6538544700000000, 0.0489143200000000, 0.5200815200000000 ]
mass: 39.098300
- symbol: K # 9
coordinates: [ 0.9220157700000000, 0.4657979400000000, 0.1076587500000000 ]
mass: 39.098300
- symbol: K # 10
coordinates: [ 0.0779842300000000, 0.9657979400000000, 0.3923412500000000 ]
mass: 39.098300
- symbol: K # 11
coordinates: [ 0.0779842300000000, 0.5342020600000000, 0.8923412500000000 ]
mass: 39.098300
- symbol: K # 12
coordinates: [ 0.9220157700000000, 0.0342020600000000, 0.6076587500000000 ]
mass: 39.098300
- symbol: K # 13
coordinates: [ 0.4416168900000000, 0.0614528000000000, 0.9018065800000000 ]
mass: 39.098300
- symbol: K # 14
coordinates: [ 0.5583831100000000, 0.5614528000000000, 0.5981934200000000 ]
mass: 39.098300
- symbol: K # 15
coordinates: [ 0.5583831100000000, 0.9385472000000000, 0.0981934200000000 ]
mass: 39.098300
- symbol: K # 16
coordinates: [ 0.4416168900000000, 0.4385472000000000, 0.4018065800000000 ]
mass: 39.098300
- symbol: Ga # 17
coordinates: [ 0.6846522100000000, 0.7252701100000000, 0.8271233700000000 ]
mass: 69.723000
- symbol: Ga # 18
coordinates: [ 0.3153477900000000, 0.2252701100000000, 0.6728766300000000 ]
mass: 69.723000
- symbol: Ga # 19
coordinates: [ 0.3153477900000000, 0.2747298900000000, 0.1728766300000000 ]
mass: 69.723000
- symbol: Ga # 20
coordinates: [ 0.6846522100000000, 0.7747298900000000, 0.3271233700000000 ]
mass: 69.723000
- symbol: Ga # 21
coordinates: [ 0.0916246500000000, 0.2132872000000000, 0.7311134800000000 ]
mass: 69.723000
- symbol: Ga # 22
coordinates: [ 0.9083753500000000, 0.7132872000000000, 0.7688865200000000 ]
mass: 69.723000
- symbol: Ga # 23
coordinates: [ 0.9083753500000000, 0.7867128000000000, 0.2688865200000000 ]
mass: 69.723000
- symbol: Ga # 24
coordinates: [ 0.0916246500000000, 0.2867128000000000, 0.2311134800000000 ]
mass: 69.723000
- symbol: Ga # 25
coordinates: [ 0.8173880400000000, 0.2399882600000000, 0.8201271900000000 ]
mass: 69.723000
- symbol: Ga # 26
coordinates: [ 0.1826119600000000, 0.7399882600000000, 0.6798728100000000 ]
mass: 69.723000
- symbol: Ga # 27
coordinates: [ 0.1826119600000000, 0.7600117400000000, 0.1798728100000000 ]
mass: 69.723000
- symbol: Ga # 28
coordinates: [ 0.8173880400000000, 0.2600117400000000, 0.3201271900000000 ]
mass: 69.723000
- symbol: Ga # 29
coordinates: [ 0.5916851500000000, 0.2459061100000000, 0.7590698900000000 ]
mass: 69.723000
- symbol: Ga # 30
coordinates: [ 0.4083148500000000, 0.7459061100000000, 0.7409301100000000 ]
mass: 69.723000
- symbol: Ga # 31
coordinates: [ 0.4083148500000000, 0.7540938900000000, 0.2409301100000000 ]
mass: 69.723000
- symbol: Ga # 32
coordinates: [ 0.5916851500000000, 0.2540938900000000, 0.2590698900000000 ]
mass: 69.723000
- symbol: As # 33
coordinates: [ 0.9703549100000000, 0.0402554000000000, 0.8232163700000000 ]
mass: 74.921600
- symbol: As # 34
coordinates: [ 0.0296450900000000, 0.5402554000000001, 0.6767836300000000 ]
mass: 74.921600
- symbol: As # 35
coordinates: [ 0.0296450900000000, 0.9597445999999999, 0.1767836300000000 ]
mass: 74.921600
- symbol: As # 36
coordinates: [ 0.9703549100000000, 0.4597446000000000, 0.3232163700000000 ]
mass: 74.921600
- symbol: As # 37
coordinates: [ 0.8347380900000000, 0.5563336800000001, 0.8981506100000000 ]
mass: 74.921600
- symbol: As # 38
coordinates: [ 0.1652619100000000, 0.0563336800000000, 0.6018493900000000 ]
mass: 74.921600
- symbol: As # 39
coordinates: [ 0.1652619100000000, 0.4436663200000000, 0.1018493900000000 ]
mass: 74.921600
- symbol: As # 40
coordinates: [ 0.8347380900000000, 0.9436663199999999, 0.3981506100000000 ]
mass: 74.921600
- symbol: As # 41
coordinates: [ 0.6713189400000000, 0.0666334900000000, 0.8818003100000000 ]
mass: 74.921600
- symbol: As # 42
coordinates: [ 0.3286810600000000, 0.5666334900000000, 0.6181996900000000 ]
mass: 74.921600
- symbol: As # 43
coordinates: [ 0.3286810600000000, 0.9333665100000000, 0.1181996900000000 ]
mass: 74.921600
- symbol: As # 44
coordinates: [ 0.6713189400000000, 0.4333665100000000, 0.3818003100000000 ]
mass: 74.921600
- symbol: As # 45
coordinates: [ 0.7464446700000000, 0.1617473500000000, 0.1778730900000000 ]
mass: 74.921600
- symbol: As # 46
coordinates: [ 0.2535553300000000, 0.6617473500000000, 0.3221269100000000 ]
mass: 74.921600
- symbol: As # 47
coordinates: [ 0.2535553300000000, 0.8382526500000000, 0.8221269100000000 ]
mass: 74.921600
- symbol: As # 48
coordinates: [ 0.7464446700000000, 0.3382526500000000, 0.6778730900000000 ]
mass: 74.921600
- symbol: As # 49
coordinates: [ 0.5251541700000000, 0.5474970200000000, 0.8339029200000000 ]
mass: 74.921600
- symbol: As # 50
coordinates: [ 0.4748458300000000, 0.0474970200000000, 0.6660970800000000 ]
mass: 74.921600
- symbol: As # 51
coordinates: [ 0.4748458300000000, 0.4525029800000000, 0.1660970800000000 ]
mass: 74.921600
- symbol: As # 52
coordinates: [ 0.5251541700000000, 0.9525029800000000, 0.3339029200000000 ]
mass: 74.921600
- symbol: As # 53
coordinates: [ 0.7546938600000000, 0.7922011100000000, 0.1820580700000000 ]
mass: 74.921600
- symbol: As # 54
coordinates: [ 0.2453061400000000, 0.2922011100000000, 0.3179419300000000 ]
mass: 74.921600
- symbol: As # 55
coordinates: [ 0.2453061400000000, 0.2077988900000000, 0.8179419300000000 ]
mass: 74.921600
- symbol: As # 56
coordinates: [ 0.7546938600000000, 0.7077988900000000, 0.6820580700000000 ]
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.