mp-16403-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.6329122500000004, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.8377016899999994, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.4317882799999992 ] # c
points:
- symbol: P # 1
coordinates: [ 0.9646806999999999, 0.7500000000000000, 0.8375177300000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.0353193000000000, 0.2500000000000000, 0.1624822700000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.5353193000000001, 0.2500000000000000, 0.3375177300000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.4646807000000000, 0.7500000000000000, 0.6624822700000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.9233629000000000, 0.7500000000000000, 0.4098819900000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.0766371000000000, 0.2500000000000000, 0.5901180100000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.5766371000000000, 0.2500000000000000, 0.9098819900000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.4233629000000000, 0.7500000000000000, 0.0901180100000000 ]
mass: 30.973762
- symbol: P # 9
coordinates: [ 0.0351426700000000, 0.5757977100000000, 0.1506941400000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.9648573300000000, 0.0757977100000000, 0.8493058600000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.4648573300000000, 0.4242022900000000, 0.6506941400000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.5351426700000000, 0.9242022900000000, 0.3493058600000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.9648573300000000, 0.4242022900000000, 0.8493058600000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.0351426700000000, 0.9242022900000000, 0.1506941400000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.5351426700000000, 0.5757977100000000, 0.3493058600000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.4648573300000000, 0.0757977100000000, 0.6506941400000000 ]
mass: 30.973762
- symbol: P # 17
coordinates: [ 0.0774995000000000, 0.0828821800000000, 0.2934087100000000 ]
mass: 30.973762
- symbol: P # 18
coordinates: [ 0.9225004999999999, 0.5828821800000000, 0.7065912900000000 ]
mass: 30.973762
- symbol: P # 19
coordinates: [ 0.4225005000000000, 0.9171178200000000, 0.7934087100000000 ]
mass: 30.973762
- symbol: P # 20
coordinates: [ 0.5774995000000001, 0.4171178200000000, 0.2065912900000000 ]
mass: 30.973762
- symbol: P # 21
coordinates: [ 0.9225004999999999, 0.9171178200000000, 0.7065912900000000 ]
mass: 30.973762
- symbol: P # 22
coordinates: [ 0.0774995000000000, 0.4171178200000000, 0.2934087100000000 ]
mass: 30.973762
- symbol: P # 23
coordinates: [ 0.5774995000000001, 0.0828821800000000, 0.2065912900000000 ]
mass: 30.973762
- symbol: P # 24
coordinates: [ 0.4225005000000000, 0.5828821800000000, 0.7934087100000000 ]
mass: 30.973762
- symbol: P # 25
coordinates: [ 0.0641902500000000, 0.5801388300000000, 0.5725460500000000 ]
mass: 30.973762
- symbol: P # 26
coordinates: [ 0.9358097500000000, 0.0801388300000000, 0.4274539500000000 ]
mass: 30.973762
- symbol: P # 27
coordinates: [ 0.4358097500000000, 0.4198611700000000, 0.0725460500000000 ]
mass: 30.973762
- symbol: P # 28
coordinates: [ 0.5641902500000000, 0.9198611700000000, 0.9274539500000000 ]
mass: 30.973762
- symbol: P # 29
coordinates: [ 0.9358097500000000, 0.4198611700000000, 0.4274539500000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.0641902500000000, 0.9198611700000000, 0.5725460500000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.5641902500000000, 0.5801388300000000, 0.9274539500000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.4358097500000000, 0.0801388300000000, 0.0725460500000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.3261840400000000, 0.5753125900000000, 0.1543580600000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.6738159600000000, 0.0753125900000000, 0.8456419400000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.1738159600000000, 0.4246874100000000, 0.6543580600000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.8261840400000000, 0.9246874100000000, 0.3456419400000000 ]
mass: 30.973762
- symbol: P # 37
coordinates: [ 0.6738159600000000, 0.4246874100000000, 0.8456419400000000 ]
mass: 30.973762
- symbol: P # 38
coordinates: [ 0.3261840400000000, 0.9246874100000000, 0.1543580600000000 ]
mass: 30.973762
- symbol: P # 39
coordinates: [ 0.8261840400000000, 0.5753125900000000, 0.3456419400000000 ]
mass: 30.973762
- symbol: P # 40
coordinates: [ 0.1738159600000000, 0.0753125900000000, 0.6543580600000000 ]
mass: 30.973762
- symbol: P # 41
coordinates: [ 0.3633696600000000, 0.5414670000000000, 0.3567874300000000 ]
mass: 30.973762
- symbol: P # 42
coordinates: [ 0.6366303400000000, 0.0414670000000000, 0.6432125700000000 ]
mass: 30.973762
- symbol: P # 43
coordinates: [ 0.1366303400000000, 0.4585330000000000, 0.8567874300000000 ]
mass: 30.973762
- symbol: P # 44
coordinates: [ 0.8633696600000000, 0.9585330000000000, 0.1432125700000000 ]
mass: 30.973762
- symbol: P # 45
coordinates: [ 0.6366303400000000, 0.4585330000000000, 0.6432125700000000 ]
mass: 30.973762
- symbol: P # 46
coordinates: [ 0.3633696600000000, 0.9585330000000000, 0.3567874300000000 ]
mass: 30.973762
- symbol: P # 47
coordinates: [ 0.8633696600000000, 0.5414670000000000, 0.1432125700000000 ]
mass: 30.973762
- symbol: P # 48
coordinates: [ 0.1366303400000000, 0.0414670000000000, 0.8567874300000000 ]
mass: 30.973762
- symbol: P # 49
coordinates: [ 0.0640613300000000, 0.7500000000000000, 0.2806719900000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.9359386700000000, 0.2500000000000000, 0.7193280100000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.4359386700000000, 0.2500000000000000, 0.7806719900000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.5640613300000000, 0.7500000000000000, 0.2193280100000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.1627957200000000, 0.7500000000000000, 0.6429605300000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.8372042800000000, 0.2500000000000000, 0.3570394700000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.3372042800000000, 0.2500000000000000, 0.1429605300000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.6627957200000000, 0.7500000000000000, 0.8570394700000000 ]
mass: 30.973762
- symbol: Sn # 57
coordinates: [ 0.1708333100000000, 0.7500000000000000, 0.9004695900000000 ]
mass: 118.710000
- symbol: Sn # 58
coordinates: [ 0.8291666900000000, 0.2500000000000000, 0.0995304100000000 ]
mass: 118.710000
- symbol: Sn # 59
coordinates: [ 0.3291666900000000, 0.2500000000000000, 0.4004695900000000 ]
mass: 118.710000
- symbol: Sn # 60
coordinates: [ 0.6708333100000000, 0.7500000000000000, 0.5995304100000000 ]
mass: 118.710000
- symbol: Hg # 61
coordinates: [ 0.8127621200000000, 0.7500000000000000, 0.0145887700000000 ]
mass: 200.590000
- symbol: Hg # 62
coordinates: [ 0.1872378800000000, 0.2500000000000000, 0.9854112300000000 ]
mass: 200.590000
- symbol: Hg # 63
coordinates: [ 0.6872378800000000, 0.2500000000000000, 0.5145887700000000 ]
mass: 200.590000
- symbol: Hg # 64
coordinates: [ 0.3127621200000000, 0.7500000000000000, 0.4854112300000000 ]
mass: 200.590000
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
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.