mp-18296-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.6879601900000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.6879601900000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 5.6785960600000003 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8520575800000000, 0.7415669800000000, 0.2473157700000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7584330200000000, 0.3520575800000000, 0.7473157700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.2415669800000000, 0.6479424200000000, 0.7473157700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1479424200000000, 0.2584330200000000, 0.2473157700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1479424200000000, 0.2584330200000000, 0.7526842300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2415669800000000, 0.6479424200000000, 0.2526842300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7584330200000000, 0.3520575800000000, 0.2526842300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8520575800000000, 0.7415669800000000, 0.7526842300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6775221400000000, 0.5479757300000000, 0.2502166000000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9520242700000000, 0.1775221400000000, 0.7502166000000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0479757300000000, 0.8224778600000000, 0.7502166000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3224778600000000, 0.4520242700000000, 0.2502166000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3224778600000000, 0.4520242700000000, 0.7497834000000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0479757300000000, 0.8224778600000000, 0.2497834000000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.9520242700000000, 0.1775221400000000, 0.2497834000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6775221400000000, 0.5479757300000000, 0.7497834000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8718483500000000, 0.5376579800000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1281516500000000, 0.4623420200000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0376579800000000, 0.6281516500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.9623420200000000, 0.3718483500000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3520575800000000, 0.2415669800000000, 0.7473157700000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2584330200000000, 0.8520575800000000, 0.2473157700000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7415669800000000, 0.1479424200000000, 0.2473157700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6479424200000000, 0.7584330200000000, 0.7473157700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6479424200000000, 0.7584330200000000, 0.2526842300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.7415669800000000, 0.1479424200000000, 0.7526842300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.2584330200000000, 0.8520575800000000, 0.7526842300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3520575800000000, 0.2415669800000000, 0.2526842300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1775221400000000, 0.0479757300000000, 0.7502166000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.4520242700000000, 0.6775221400000000, 0.2502166000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5479757300000000, 0.3224778600000000, 0.2502166000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8224778600000000, 0.9520242700000000, 0.7502166000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8224778600000000, 0.9520242700000000, 0.2497834000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.5479757300000000, 0.3224778600000000, 0.7497834000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.4520242700000000, 0.6775221400000000, 0.7497834000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.1775221400000000, 0.0479757300000000, 0.2497834000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3718483500000000, 0.0376579800000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6281516500000000, 0.9623420200000000, 0.0000000000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.5376579800000000, 0.1281516500000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.4623420200000000, 0.8718483500000000, 0.5000000000000000 ]
mass: 15.999400
- symbol: Zn # 43
coordinates: [ 0.9595145200000000, 0.7493926800000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 44
coordinates: [ 0.7506073200000000, 0.4595145200000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 45
coordinates: [ 0.2493926800000000, 0.5404854800000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 46
coordinates: [ 0.0404854800000000, 0.2506073200000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 47
coordinates: [ 0.4595145200000000, 0.2493926800000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 48
coordinates: [ 0.2506073200000000, 0.9595145200000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 49
coordinates: [ 0.7493926800000000, 0.0404854800000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.5404854800000000, 0.7506073200000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Ba # 51
coordinates: [ 0.9644564900000000, 0.3605249100000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.1394750900000000, 0.4644564900000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.8605249100000000, 0.5355435100000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.0355435100000000, 0.6394750900000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.4644564900000000, 0.8605249100000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 57
coordinates: [ 0.6394750900000000, 0.9644564900000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 58
coordinates: [ 0.3605249100000000, 0.0355435100000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 59
coordinates: [ 0.5355435100000000, 0.1394750900000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 60
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Dy # 61
coordinates: [ 0.0880658900000000, 0.1429091900000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 62
coordinates: [ 0.3570908100000000, 0.5880658900000000, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 63
coordinates: [ 0.6429091900000000, 0.4119341100000000, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 64
coordinates: [ 0.9119341100000000, 0.8570908100000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 65
coordinates: [ 0.2528749300000000, 0.3323404700000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 66
coordinates: [ 0.1676595300000000, 0.7528749300000001, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 67
coordinates: [ 0.8323404700000000, 0.2471250700000000, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 68
coordinates: [ 0.7471250699999999, 0.6676595300000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 69
coordinates: [ 0.5880658900000000, 0.6429091900000000, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 70
coordinates: [ 0.8570908100000000, 0.0880658900000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 71
coordinates: [ 0.1429091900000000, 0.9119341100000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 72
coordinates: [ 0.4119341100000000, 0.3570908100000000, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 73
coordinates: [ 0.7528749300000001, 0.8323404700000000, 0.0000000000000000 ]
mass: 162.500000
- symbol: Dy # 74
coordinates: [ 0.6676595300000000, 0.2528749300000000, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 75
coordinates: [ 0.3323404700000000, 0.7471250699999999, 0.5000000000000000 ]
mass: 162.500000
- symbol: Dy # 76
coordinates: [ 0.2471250700000000, 0.1676595300000000, 0.0000000000000000 ]
mass: 162.500000
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
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.