mp-16163-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.4420137799999999, 0.0000000000000000, 0.0172219500000000 ] # a
- [ 0.0000000000000000, 6.1803214799999999, 0.0000000000000000 ] # b
- [ -5.2409081000000004, 0.0000000000000000, 13.9561988800000005 ] # c
points:
- symbol: O # 1
coordinates: [ 0.9747391700000000, 0.3008708200000000, 0.0217081300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0252608300000000, 0.8008708200000000, 0.4782918700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.0252608300000000, 0.6991291800000000, 0.9782918700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.9747391700000000, 0.1991291800000000, 0.5217081300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7523260300000000, 0.5412036200000000, 0.0955244900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2476739700000000, 0.0412036200000000, 0.4044755100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2476739700000000, 0.4587963800000000, 0.9044755100000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7523260300000000, 0.9587963800000000, 0.5955244900000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.6699984400000000, 0.1556943700000000, 0.1684821900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.3300015600000000, 0.6556943700000000, 0.3315178100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3300015600000000, 0.8443056300000000, 0.8315178100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6699984400000000, 0.3443056300000000, 0.6684821900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1241512800000000, 0.4526633100000000, 0.4093061700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8758487200000000, 0.9526633100000000, 0.0906938300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8758487200000000, 0.5473366900000000, 0.5906938300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1241512800000000, 0.0473366900000000, 0.9093061700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.6842486700000000, 0.0297193000000000, 0.8268017900000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3157513300000000, 0.5297193000000000, 0.6731982100000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3157513300000000, 0.9702807000000000, 0.1731982100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6842486700000000, 0.4702807000000000, 0.3268017900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6450684000000000, 0.5298620300000000, 0.8395511500000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3549316000000000, 0.0298620300000000, 0.6604488500000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3549316000000000, 0.4701379700000000, 0.1604488500000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6450684000000000, 0.9701379700000000, 0.3395511500000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.5950226300000000, 0.1989983100000000, 0.9831330800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.4049773700000000, 0.6989983100000000, 0.5168669200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.4049773700000000, 0.8010016900000000, 0.0168669200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.5950226300000000, 0.3010016900000000, 0.4831330800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.0273556000000000, 0.2039330100000000, 0.7091188400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.9726444000000000, 0.7039330100000000, 0.7908811600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.9726444000000000, 0.7960669900000000, 0.2908811600000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.0273556000000000, 0.2960669900000000, 0.2091188400000000 ]
mass: 15.999400
- symbol: Pr # 33
coordinates: [ 0.4020777200000000, 0.2608648500000000, 0.7993251900000000 ]
mass: 140.907650
- symbol: Pr # 34
coordinates: [ 0.5979222800000000, 0.7608648500000000, 0.7006748100000000 ]
mass: 140.907650
- symbol: Pr # 35
coordinates: [ 0.5979222800000000, 0.7391351500000000, 0.2006748100000000 ]
mass: 140.907650
- symbol: Pr # 36
coordinates: [ 0.4020777200000000, 0.2391351500000000, 0.2993251900000000 ]
mass: 140.907650
- symbol: Pr # 37
coordinates: [ 0.3376238500000000, 0.2013666200000000, 0.0529223300000000 ]
mass: 140.907650
- symbol: Pr # 38
coordinates: [ 0.6623761500000001, 0.7013666200000001, 0.4470776700000000 ]
mass: 140.907650
- symbol: Pr # 39
coordinates: [ 0.6623761500000001, 0.7986333799999999, 0.9470776700000000 ]
mass: 140.907650
- symbol: Pr # 40
coordinates: [ 0.3376238500000000, 0.2986333800000000, 0.5529223300000000 ]
mass: 140.907650
- symbol: Pr # 41
coordinates: [ 0.8975039400000000, 0.1857032600000000, 0.3342098300000000 ]
mass: 140.907650
- symbol: Pr # 42
coordinates: [ 0.1024960600000000, 0.6857032600000000, 0.1657901700000000 ]
mass: 140.907650
- symbol: Pr # 43
coordinates: [ 0.1024960600000000, 0.8142967400000000, 0.6657901700000000 ]
mass: 140.907650
- symbol: Pr # 44
coordinates: [ 0.8975039400000000, 0.3142967400000000, 0.8342098300000000 ]
mass: 140.907650
- symbol: Re # 45
coordinates: [ 0.8203860400000000, 0.2543954900000000, 0.5911880600000000 ]
mass: 186.207000
- symbol: Re # 46
coordinates: [ 0.1796139600000000, 0.7543954899999999, 0.9088119400000000 ]
mass: 186.207000
- symbol: Re # 47
coordinates: [ 0.1796139600000000, 0.7456045100000001, 0.4088119400000000 ]
mass: 186.207000
- symbol: Re # 48
coordinates: [ 0.8203860400000000, 0.2456045100000000, 0.0911880600000000 ]
mass: 186.207000
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
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.