mp-15003-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3368391900000001, 0.0000000000000000, 0.0030267800000000 ] # a
- [ 0.0000000000000000, 10.1255151899999998, 0.0000000000000000 ] # b
- [ -0.2367050500000000, 0.0000000000000000, 10.3657911299999999 ] # c
points:
- symbol: O # 1
coordinates: [ 0.6592965400000000, 0.6088919300000000, 0.4837578900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.3407034600000000, 0.1088919300000000, 0.0162421100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3407034600000000, 0.3911080700000000, 0.5162421100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.6592965400000000, 0.8911080700000000, 0.9837578900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0931441000000000, 0.8884923000000000, 0.0119849300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9068559000000000, 0.3884923000000000, 0.4880150700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9068559000000000, 0.1115077000000000, 0.9880150700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0931441000000000, 0.6115077000000000, 0.5119849300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3788713900000000, 0.8300672000000000, 0.4597250100000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6211286100000000, 0.3300672000000000, 0.0402749900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6211286100000000, 0.1699328000000000, 0.5402749900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3788713900000000, 0.6699328000000000, 0.9597250100000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3007141300000000, 0.9991296300000000, 0.2620522200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.6992858700000000, 0.4991296300000000, 0.2379477800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1444090100000000, 0.1137961800000000, 0.5279445000000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6992858700000000, 0.0008703700000000, 0.7379477800000001 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3547472900000000, 0.7690120100000000, 0.7238136100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6452527100000000, 0.2690120100000000, 0.7761863900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6452527100000000, 0.2309879900000000, 0.2761863900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3547472900000000, 0.7309879900000000, 0.2238136100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1039513300000000, 0.2337169700000000, 0.2395341800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8960486700000000, 0.7337169700000000, 0.2604658200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8960486700000000, 0.7662830300000000, 0.7604658200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.1039513300000000, 0.2662830300000000, 0.7395341800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6154021400000000, 0.6065372400000000, 0.7703637200000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3845978600000000, 0.1065372400000000, 0.7296362800000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.3845978600000000, 0.3934627600000000, 0.2296362800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.6154021400000000, 0.8934627600000000, 0.2703637200000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0847565600000000, 0.9952101100000000, 0.7552132700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9152434400000000, 0.4952101100000000, 0.7447867300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9152434400000000, 0.0047898900000000, 0.2447867300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0847565600000000, 0.5047898900000000, 0.2552132700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.1444090100000000, 0.3862038200000000, 0.0279445000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8555909900000001, 0.8862038200000000, 0.4720555000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.8555909900000001, 0.6137961800000000, 0.9720555000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.3007141300000000, 0.5008703700000000, 0.7620522199999999 ]
mass: 15.999400
- symbol: Si # 37
coordinates: [ 0.3994263100000000, 0.8631410700000000, 0.3083285400000000 ]
mass: 28.085500
- symbol: Si # 38
coordinates: [ 0.6005736900000000, 0.3631410700000000, 0.1916714600000000 ]
mass: 28.085500
- symbol: Si # 39
coordinates: [ 0.6005736900000000, 0.1368589300000000, 0.6916714600000000 ]
mass: 28.085500
- symbol: Si # 40
coordinates: [ 0.3994263100000000, 0.6368589300000000, 0.8083285400000000 ]
mass: 28.085500
- symbol: Si # 41
coordinates: [ 0.8324499800000000, 0.8766970700000000, 0.3177417400000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.1675500200000000, 0.3766970700000000, 0.1822582600000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.1675500200000000, 0.1233029300000000, 0.6822582600000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.8324499800000000, 0.6233029300000000, 0.8177417400000000 ]
mass: 28.085500
- symbol: Ca # 45
coordinates: [ 0.6365306400000000, 0.0786515200000000, 0.1104822800000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.3634693600000000, 0.5786515200000000, 0.3895177200000000 ]
mass: 40.078000
- symbol: Ca # 47
coordinates: [ 0.3634693600000000, 0.9213484800000000, 0.8895177200000000 ]
mass: 40.078000
- symbol: Ca # 48
coordinates: [ 0.6365306400000000, 0.4213484800000000, 0.6104822800000000 ]
mass: 40.078000
- symbol: Ca # 49
coordinates: [ 0.1177502400000000, 0.6708771600000000, 0.0878241100000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.8822497600000000, 0.1708771600000000, 0.4121758900000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.8822497600000000, 0.3291228400000000, 0.9121758900000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.1177502400000000, 0.8291228400000000, 0.5878241100000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.6267678100000000, 0.6969040700000000, 0.1000786000000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.3732321900000000, 0.1969040700000000, 0.3999214000000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.3732321900000000, 0.3030959300000000, 0.8999214000000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.6267678100000000, 0.8030959300000000, 0.6000786000000000 ]
mass: 40.078000
- symbol: Hf # 57
coordinates: [ 0.1210588300000000, 0.4373197400000000, 0.6154428900000000 ]
mass: 178.490000
- symbol: Hf # 58
coordinates: [ 0.8789411700000000, 0.9373197400000000, 0.8845571100000000 ]
mass: 178.490000
- symbol: Hf # 59
coordinates: [ 0.8789411700000000, 0.5626802600000000, 0.3845571100000000 ]
mass: 178.490000
- symbol: Hf # 60
coordinates: [ 0.1210588300000000, 0.0626802600000000, 0.1154428900000000 ]
mass: 178.490000
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.