mp-15577-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.8240501599999996, 0.0000000000000000, 0.0010631800000000 ] # a
- [ 0.0000000000000000, 11.0446496199999995, 0.0000000000000000 ] # b
- [ -3.7960795400000000, 0.0000000000000000, 10.8925155999999994 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5698286400000000, 0.4898568300000000, 0.8992308400000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.4301713600000000, 0.9898568300000000, 0.6007691600000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.4301713600000000, 0.5101431700000000, 0.1007691600000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.5698286400000000, 0.0101431700000000, 0.3992308400000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0764293100000000, 0.5052574800000000, 0.8953836800000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9235706900000000, 0.0052574800000000, 0.6046163200000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9235706900000000, 0.4947425200000000, 0.1046163200000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0764293100000000, 0.9947425200000000, 0.3953836800000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.7050772900000000, 0.4667324300000000, 0.6804385700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.2949227100000000, 0.9667324300000000, 0.8195614300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.2949227100000000, 0.5332675700000000, 0.3195614300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.7050772900000000, 0.0332675700000000, 0.1804385700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6394820200000000, 0.2722339400000000, 0.4597377400000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3605179800000000, 0.7722339400000000, 0.0402622600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2228706200000000, 0.4679936400000000, 0.6753926900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3605179800000000, 0.7277660600000000, 0.5402622600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4317072700000000, 0.2493022700000000, 0.6121318700000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.5682927300000000, 0.7493022700000000, 0.8878681300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5682927300000000, 0.7506977300000000, 0.3878681300000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4317072700000000, 0.2506977300000000, 0.1121318700000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0724062800000000, 0.2674881700000000, 0.4747972900000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9275937200000000, 0.7674881700000000, 0.0252027100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.9275937200000000, 0.7325118300000000, 0.5252027100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.0724062800000000, 0.2325118300000000, 0.9747972900000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7838840300000000, 0.2211860500000000, 0.7488543800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2161159700000000, 0.7211860500000000, 0.7511456200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.2161159700000000, 0.7788139500000000, 0.2511456200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.7838840300000000, 0.2788139500000000, 0.2488543800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2348485800000000, 0.2220089700000000, 0.7678284700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7651514200000000, 0.7220089700000000, 0.7321715300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.7651514200000000, 0.7779910300000000, 0.2321715300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.2348485800000000, 0.2779910300000000, 0.2678284700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2228706200000000, 0.0320063600000000, 0.1753926900000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.7771293800000000, 0.5320063600000000, 0.3246073100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7771293800000000, 0.9679936400000000, 0.8246073100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.6394820200000000, 0.2277660600000000, 0.9597377400000000 ]
mass: 15.999400
- symbol: Ga # 37
coordinates: [ 0.6549355300000000, 0.3133610900000000, 0.6153105400000000 ]
mass: 69.723000
- symbol: Ga # 38
coordinates: [ 0.3450644700000000, 0.8133610900000000, 0.8846894600000000 ]
mass: 69.723000
- symbol: Ga # 39
coordinates: [ 0.3450644700000000, 0.6866389100000000, 0.3846894600000000 ]
mass: 69.723000
- symbol: Ga # 40
coordinates: [ 0.6549355300000000, 0.1866389100000000, 0.1153105400000000 ]
mass: 69.723000
- symbol: Ga # 41
coordinates: [ 0.2174541900000000, 0.3101794900000000, 0.6274392900000000 ]
mass: 69.723000
- symbol: Ga # 42
coordinates: [ 0.7825458100000000, 0.8101794900000000, 0.8725607100000000 ]
mass: 69.723000
- symbol: Ga # 43
coordinates: [ 0.7825458100000000, 0.6898205100000000, 0.3725607100000000 ]
mass: 69.723000
- symbol: Ga # 44
coordinates: [ 0.2174541900000000, 0.1898205100000000, 0.1274392900000000 ]
mass: 69.723000
- symbol: Pr # 45
coordinates: [ 0.8339906600000000, 0.3787117000000000, 0.9105424900000000 ]
mass: 140.907650
- symbol: Pr # 46
coordinates: [ 0.1660093400000000, 0.8787117000000000, 0.5894575100000000 ]
mass: 140.907650
- symbol: Pr # 47
coordinates: [ 0.1660093400000000, 0.6212883000000000, 0.0894575100000000 ]
mass: 140.907650
- symbol: Pr # 48
coordinates: [ 0.8339906600000000, 0.1212883000000000, 0.4105424900000000 ]
mass: 140.907650
- symbol: Pr # 49
coordinates: [ 0.3329180700000000, 0.3783873600000000, 0.9266412700000000 ]
mass: 140.907650
- symbol: Pr # 50
coordinates: [ 0.6670819300000000, 0.8783873600000000, 0.5733587300000000 ]
mass: 140.907650
- symbol: Pr # 51
coordinates: [ 0.6670819300000000, 0.6216126400000000, 0.0733587300000000 ]
mass: 140.907650
- symbol: Pr # 52
coordinates: [ 0.3329180700000000, 0.1216126400000000, 0.4266412700000000 ]
mass: 140.907650
- symbol: Pr # 53
coordinates: [ 0.0244790200000000, 0.4130131100000000, 0.3071090300000000 ]
mass: 140.907650
- symbol: Pr # 54
coordinates: [ 0.9755209800000000, 0.9130131100000000, 0.1928909700000000 ]
mass: 140.907650
- symbol: Pr # 55
coordinates: [ 0.9755209800000000, 0.5869868900000000, 0.6928909700000000 ]
mass: 140.907650
- symbol: Pr # 56
coordinates: [ 0.0244790200000000, 0.0869868900000000, 0.8071090300000000 ]
mass: 140.907650
- symbol: Pr # 57
coordinates: [ 0.5209454000000000, 0.3965279000000000, 0.2823269000000000 ]
mass: 140.907650
- symbol: Pr # 58
coordinates: [ 0.4790546000000000, 0.8965279000000000, 0.2176731000000000 ]
mass: 140.907650
- symbol: Pr # 59
coordinates: [ 0.4790546000000000, 0.6034721000000000, 0.7176731000000000 ]
mass: 140.907650
- symbol: Pr # 60
coordinates: [ 0.5209454000000000, 0.1034721000000000, 0.7823269000000000 ]
mass: 140.907650
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.