mp-17924-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.3284695199999996, 0.0000000000000000, -0.0058345900000000 ] # a
- [ 0.0000000000000000, 8.2807790400000005, 0.0000000000000000 ] # b
- [ -5.2588824299999999, 0.0000000000000000, 12.8727124800000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8196444400000000, 0.4411010800000000, 0.8005063600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1803555600000000, 0.9411010800000000, 0.6994936400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1803555600000000, 0.5588989200000000, 0.1994936400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8196444400000000, 0.0588989200000000, 0.3005063600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.5189079000000000, 0.6424265300000001, 0.8466451300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.4810921000000000, 0.1424265300000000, 0.6533548700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4810921000000000, 0.3575734700000000, 0.1533548700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.5189079000000000, 0.8575734699999999, 0.3466451300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3220790400000000, 0.3810757700000000, 0.7621092699999999 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.6779209600000000, 0.8810757700000000, 0.7378907300000001 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.6779209600000000, 0.6189242300000000, 0.2378907300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.3220790400000000, 0.1189242300000000, 0.2621092700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7179984100000000, 0.0979917700000000, 0.8986704200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.2820015900000000, 0.5979917700000000, 0.6013295800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2820015900000000, 0.9020082300000000, 0.1013295800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.7179984100000000, 0.4020082300000000, 0.3986704200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8879771000000000, 0.3123513700000000, 0.5882847000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1120229000000000, 0.8123513700000000, 0.9117153000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1120229000000000, 0.6876486300000000, 0.4117153000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8879771000000000, 0.1876486300000000, 0.0882847000000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6653817400000001, 0.1135262200000000, 0.4484636800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3346182600000000, 0.6135262200000000, 0.0515363200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3346182600000000, 0.8864737800000000, 0.5515363200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6653817400000001, 0.3864737800000000, 0.9484636800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3745359800000000, 0.3340301700000000, 0.4788440400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6254640200000000, 0.8340301700000000, 0.0211559600000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6254640200000000, 0.6659698300000000, 0.5211559600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3745359800000000, 0.1659698300000000, 0.9788440400000000 ]
mass: 15.999400
- symbol: P # 29
coordinates: [ 0.6589861000000000, 0.1992757300000000, 0.9806683200000000 ]
mass: 30.973762
- symbol: P # 30
coordinates: [ 0.6589861000000000, 0.3007242700000000, 0.4806683200000000 ]
mass: 30.973762
- symbol: P # 31
coordinates: [ 0.3410139000000000, 0.8007242700000000, 0.0193316800000000 ]
mass: 30.973762
- symbol: P # 32
coordinates: [ 0.3410139000000000, 0.6992757300000000, 0.5193316800000000 ]
mass: 30.973762
- symbol: P # 33
coordinates: [ 0.5824530000000000, 0.4654084000000000, 0.8349331600000000 ]
mass: 30.973762
- symbol: P # 34
coordinates: [ 0.5824530000000000, 0.0345916000000000, 0.3349331600000000 ]
mass: 30.973762
- symbol: P # 35
coordinates: [ 0.4175470000000000, 0.5345915999999999, 0.1650668400000000 ]
mass: 30.973762
- symbol: P # 36
coordinates: [ 0.4175470000000000, 0.9654084000000001, 0.6650668400000000 ]
mass: 30.973762
- symbol: Zn # 37
coordinates: [ 0.7260119700000000, 0.6496842500000000, 0.3945960900000000 ]
mass: 65.409000
- symbol: Zn # 38
coordinates: [ 0.2739880300000000, 0.3503157500000000, 0.6054039100000000 ]
mass: 65.409000
- symbol: Zn # 39
coordinates: [ 0.7260119700000000, 0.8503157500000000, 0.8945960900000000 ]
mass: 65.409000
- symbol: Zn # 40
coordinates: [ 0.2739880300000000, 0.1496842500000000, 0.1054039100000000 ]
mass: 65.409000
- symbol: Pb # 41
coordinates: [ 0.0157501000000000, 0.6716509300000000, 0.7214702300000000 ]
mass: 207.200000
- symbol: Pb # 42
coordinates: [ 0.9842499000000000, 0.1716509300000000, 0.7785297700000000 ]
mass: 207.200000
- symbol: Pb # 43
coordinates: [ 0.9842499000000000, 0.3283490700000000, 0.2785297700000000 ]
mass: 207.200000
- symbol: Pb # 44
coordinates: [ 0.0157501000000000, 0.8283490700000000, 0.2214702300000000 ]
mass: 207.200000
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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