mp-18348-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3572981200000003, 0.0000000000000000, 0.0049868600000000 ] # a
- [ 0.0000000000000000, 9.8783835799999995, 0.0000000000000000 ] # b
- [ -2.3788113100000001, 0.0000000000000000, 7.8655623200000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6625107099999999, 0.4438339400000000, 0.6859621000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3374892900000000, 0.9438339400000000, 0.8140379000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3374892900000000, 0.5561660600000000, 0.3140379000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6625107099999999, 0.0561660600000000, 0.1859621000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.9192909200000000, 0.2374757400000000, 0.2469537000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0807090800000000, 0.7374757400000000, 0.2530463000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0807090800000000, 0.7625242600000000, 0.7530462999999999 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.9192909200000000, 0.2625242600000000, 0.7469537000000001 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0068879200000000, 0.9943370100000000, 0.2788066500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9931120800000000, 0.4943370100000000, 0.2211933500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9931120800000000, 0.0056629900000000, 0.7211933500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0068879200000000, 0.5056629900000000, 0.7788066500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8573751700000000, 0.0915793500000000, 0.9834561100000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1426248300000000, 0.5915793499999999, 0.5165438900000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1426248300000000, 0.9084206500000001, 0.0165438900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8573751700000000, 0.4084206500000000, 0.4834561100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6812846000000000, 0.3957159900000000, 0.9884799800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3187154000000000, 0.8957159900000000, 0.5115200200000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3187154000000000, 0.6042840100000000, 0.0115200200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6812846000000000, 0.1042840100000000, 0.4884799800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3590683800000000, 0.4221434200000000, 0.7647891500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6409316200000000, 0.9221434200000000, 0.7352108500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6409316200000000, 0.5778565800000000, 0.2352108500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3590683800000000, 0.0778565800000000, 0.2647891500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5474093400000000, 0.2148766100000000, 0.7566489600000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4525906600000000, 0.7148766100000000, 0.7433510400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4525906600000000, 0.7851233900000000, 0.2433510400000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5474093400000000, 0.2851233900000000, 0.2566489600000000 ]
mass: 15.999400
- symbol: P # 29
coordinates: [ 0.8694041100000000, 0.4033914600000000, 0.6684125000000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.1305958900000000, 0.9033914600000000, 0.8315875000000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.1305958900000000, 0.5966085400000000, 0.3315875000000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.8694041100000000, 0.0966085400000000, 0.1684125000000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.5602583400000000, 0.1352797600000000, 0.3091125800000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.4397416600000000, 0.6352797600000000, 0.1908874200000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.4397416600000000, 0.8647202400000000, 0.6908874200000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.5602583400000000, 0.3647202400000000, 0.8091125800000000 ]
mass: 30.973762
- symbol: K # 37
coordinates: [ 0.8241007100000000, 0.6788506600000001, 0.9453404300000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.1758992900000000, 0.1788506600000000, 0.5546595700000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.1758992900000000, 0.3211493400000000, 0.0546595700000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.8241007100000000, 0.8211493399999999, 0.4453404300000000 ]
mass: 39.098300
- symbol: Ga # 41
coordinates: [ 0.7624720200000000, 0.3999669800000000, 0.2394708300000000 ]
mass: 69.723000
- symbol: Ga # 42
coordinates: [ 0.2375279800000000, 0.8999669800000000, 0.2605291700000000 ]
mass: 69.723000
- symbol: Ga # 43
coordinates: [ 0.2375279800000000, 0.6000330200000000, 0.7605291700000000 ]
mass: 69.723000
- symbol: Ga # 44
coordinates: [ 0.7624720200000000, 0.1000330200000000, 0.7394708300000000 ]
mass: 69.723000
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.
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