mp-9160-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.0140927400000006, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 6.2880462300000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.0288601499999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3828166100000000, 0.4453914400000000, 0.4465951000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6171833900000000, 0.4453914400000000, 0.0534049000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1171833900000000, 0.0546085600000000, 0.9465951000000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8828166100000000, 0.0546085600000000, 0.5534049000000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6171833900000000, 0.5546085600000000, 0.5534049000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.3828166100000000, 0.5546085600000000, 0.9465951000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.8828166100000000, 0.9453914400000000, 0.0534049000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1171833900000000, 0.9453914400000000, 0.4465951000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1640436500000000, 0.4435560900000000, 0.3546323000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8359563500000000, 0.4435560900000000, 0.1453677000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3359563500000000, 0.0564439100000000, 0.8546323000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6640436500000000, 0.0564439100000000, 0.6453677000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8359563500000000, 0.5564439100000000, 0.6453677000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1640436500000000, 0.5564439100000000, 0.8546323000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1982472800000000, 0.1186223200000000, 0.1568075500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6640436500000000, 0.9435560900000000, 0.1453677000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4208451300000000, 0.1095914800000000, 0.0860960300000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5791548700000000, 0.1095914800000000, 0.4139039700000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.0791548700000000, 0.3904085200000000, 0.5860960300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.9208451300000000, 0.3904085200000000, 0.9139039700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5791548700000000, 0.8904085200000000, 0.9139039700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4208451300000000, 0.8904085200000000, 0.5860960300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9208451300000000, 0.6095914800000000, 0.4139039700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0791548700000000, 0.6095914800000000, 0.0860960300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5000000000000000, 0.5230543300000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.0000000000000000, 0.9769456700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5000000000000000, 0.4769456700000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0000000000000000, 0.0230543300000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3017527200000000, 0.6186223199999999, 0.1568075500000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6982472800000000, 0.6186223199999999, 0.3431924500000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1982472800000000, 0.8813776800000001, 0.6568075500000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.8017527200000000, 0.8813776800000001, 0.8431924500000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6982472800000000, 0.3813776800000000, 0.8431924500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.3017527200000000, 0.3813776800000000, 0.6568075500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8017527200000000, 0.1186223200000000, 0.3431924500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3359563500000000, 0.9435560900000000, 0.3546323000000000 ]
mass: 15.999400
- symbol: La # 37
coordinates: [ 0.0111634100000000, 0.2430905300000000, 0.0890118200000000 ]
mass: 138.905470
- symbol: La # 38
coordinates: [ 0.9888365900000000, 0.2430905300000000, 0.4109881800000000 ]
mass: 138.905470
- symbol: La # 39
coordinates: [ 0.4888365900000000, 0.2569094700000000, 0.5890118200000000 ]
mass: 138.905470
- symbol: La # 40
coordinates: [ 0.5111634100000000, 0.2569094700000000, 0.9109881800000000 ]
mass: 138.905470
- symbol: La # 41
coordinates: [ 0.9888365900000000, 0.7569094700000000, 0.9109881800000000 ]
mass: 138.905470
- symbol: La # 42
coordinates: [ 0.0111634100000000, 0.7569094700000000, 0.5890118200000000 ]
mass: 138.905470
- symbol: La # 43
coordinates: [ 0.5111634100000000, 0.7430905300000000, 0.4109881800000000 ]
mass: 138.905470
- symbol: La # 44
coordinates: [ 0.4888365900000000, 0.7430905300000000, 0.0890118200000000 ]
mass: 138.905470
- symbol: La # 45
coordinates: [ 0.3403408100000000, 0.3007741600000000, 0.2637364800000000 ]
mass: 138.905470
- symbol: La # 46
coordinates: [ 0.6596591900000000, 0.3007741600000000, 0.2362635200000000 ]
mass: 138.905470
- symbol: La # 47
coordinates: [ 0.1596591900000000, 0.1992258400000000, 0.7637364800000001 ]
mass: 138.905470
- symbol: La # 48
coordinates: [ 0.8403408100000000, 0.1992258400000000, 0.7362635199999999 ]
mass: 138.905470
- symbol: La # 49
coordinates: [ 0.6596591900000000, 0.6992258400000000, 0.7362635199999999 ]
mass: 138.905470
- symbol: La # 50
coordinates: [ 0.3403408100000000, 0.6992258400000000, 0.7637364800000001 ]
mass: 138.905470
- symbol: La # 51
coordinates: [ 0.8403408100000000, 0.8007741600000000, 0.2362635200000000 ]
mass: 138.905470
- symbol: La # 52
coordinates: [ 0.1596591900000000, 0.8007741600000000, 0.2637364800000000 ]
mass: 138.905470
- symbol: Au # 53
coordinates: [ 0.2710335500000000, 0.0783447500000000, 0.0104366600000000 ]
mass: 196.966569
- symbol: Au # 54
coordinates: [ 0.7289664500000000, 0.0783447500000000, 0.4895633400000000 ]
mass: 196.966569
- symbol: Au # 55
coordinates: [ 0.2289664500000000, 0.4216552500000000, 0.5104366600000000 ]
mass: 196.966569
- symbol: Au # 56
coordinates: [ 0.7710335500000000, 0.4216552500000000, 0.9895633400000000 ]
mass: 196.966569
- symbol: Au # 57
coordinates: [ 0.7289664500000000, 0.9216552500000000, 0.9895633400000000 ]
mass: 196.966569
- symbol: Au # 58
coordinates: [ 0.2710335500000000, 0.9216552500000000, 0.5104366600000000 ]
mass: 196.966569
- symbol: Au # 59
coordinates: [ 0.7710335500000000, 0.5783447500000000, 0.4895633400000000 ]
mass: 196.966569
- symbol: Au # 60
coordinates: [ 0.2289664500000000, 0.5783447500000000, 0.0104366600000000 ]
mass: 196.966569
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
- 57
- 58
- 59
- 60
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.