mp-14353-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.8661560200000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.6883435999999996, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.8839158200000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.1387451500000000, 0.9367790300000000, 0.3245224600000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6387451500000000, 0.5632209700000000, 0.6754775400000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.8612548500000000, 0.4367790300000000, 0.1754775400000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3612548500000000, 0.0632209700000000, 0.8245224600000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.3565423600000000, 0.6882467100000000, 0.8838468300000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8565423599999999, 0.8117532900000000, 0.1161531700000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.6434576400000001, 0.1882467100000000, 0.6161531700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1434576400000000, 0.3117532900000000, 0.3838468300000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4982453600000000, 0.5084228000000000, 0.0280254700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9982453600000000, 0.9915772000000000, 0.9719745300000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5017546400000000, 0.0084228000000000, 0.4719745300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.0017546400000000, 0.4915772000000000, 0.5280254700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.3864724500000000, 0.7682121900000000, 0.4392429700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8864724500000000, 0.7317878100000000, 0.5607570300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1199315900000000, 0.8346614400000000, 0.7371621600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.6135275500000000, 0.2682121900000000, 0.0607570300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3592011800000000, 0.8017628500000000, 0.1166623200000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.8592011800000000, 0.6982371500000000, 0.8833376800000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6407988200000000, 0.3017628500000000, 0.3833376800000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1407988200000000, 0.1982371500000000, 0.6166623200000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.1230027600000000, 0.5983033300000000, 0.7110976200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6230027600000000, 0.9016966700000000, 0.2889023800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8769972400000000, 0.0983033300000000, 0.7889023800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3769972400000000, 0.4016966700000000, 0.2110976200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.3680927200000000, 0.3822635000000000, 0.8105075300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.8680927200000000, 0.1177365000000000, 0.1894924700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.6319072800000000, 0.8822635000000000, 0.6894924700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1319072800000000, 0.6177365000000000, 0.3105075300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9599296500000000, 0.4630508000000000, 0.9343803800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.4599296500000000, 0.0369492000000000, 0.0656196200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0400703500000000, 0.9630508000000000, 0.5656196200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.5400703500000000, 0.5369492000000000, 0.4343803800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.3800684100000000, 0.1653385600000000, 0.2371621600000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.8800684100000000, 0.3346614400000000, 0.7628378400000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.6199315900000000, 0.6653385600000000, 0.2628378400000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1135275500000000, 0.2317878100000000, 0.9392429700000000 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.0665191700000000, 0.2786072500000000, 0.1153563700000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.5665191700000000, 0.2213927500000000, 0.8846436300000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.4334808300000000, 0.7213927500000000, 0.6153563700000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.9334808300000000, 0.7786072500000000, 0.3846436300000000 ]
mass: 22.989769
- symbol: Ge # 41
coordinates: [ 0.1013706800000000, 0.0893167000000000, 0.8842659899999999 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.6091446800000000, 0.7957564600000000, 0.1873502800000000 ]
mass: 72.640000
- symbol: Ge # 43
coordinates: [ 0.8908553200000000, 0.2042435400000000, 0.6873502800000000 ]
mass: 72.640000
- symbol: Ge # 44
coordinates: [ 0.1091446800000000, 0.7042435400000000, 0.8126497200000000 ]
mass: 72.640000
- symbol: Ge # 45
coordinates: [ 0.4028430200000000, 0.6390753400000000, 0.3605737200000000 ]
mass: 72.640000
- symbol: Ge # 46
coordinates: [ 0.9028430200000001, 0.8609246600000000, 0.6394262800000000 ]
mass: 72.640000
- symbol: Ge # 47
coordinates: [ 0.5971569799999999, 0.1390753400000000, 0.1394262800000000 ]
mass: 72.640000
- symbol: Ge # 48
coordinates: [ 0.0971569800000000, 0.3609246600000000, 0.8605737200000000 ]
mass: 72.640000
- symbol: Ge # 49
coordinates: [ 0.3986293200000000, 0.9106833000000000, 0.3842659900000000 ]
mass: 72.640000
- symbol: Ge # 50
coordinates: [ 0.8986293200000000, 0.5893167000000000, 0.6157340100000001 ]
mass: 72.640000
- symbol: Ge # 51
coordinates: [ 0.3908553200000000, 0.2957564600000000, 0.3126497200000000 ]
mass: 72.640000
- symbol: Ge # 52
coordinates: [ 0.6013706800000000, 0.4106833000000000, 0.1157340100000000 ]
mass: 72.640000
- symbol: Ba # 53
coordinates: [ 0.1051610100000000, 0.6144235900000000, 0.0814543600000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.6051610100000000, 0.8855764100000000, 0.9185456400000001 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.8948389900000000, 0.1144235900000000, 0.4185456400000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.3948389900000000, 0.3855764100000000, 0.5814543599999999 ]
mass: 137.327000
- symbol: Nd # 57
coordinates: [ 0.3819209900000000, 0.0356233800000000, 0.6426938500000000 ]
mass: 144.242000
- symbol: Nd # 58
coordinates: [ 0.8819209900000000, 0.4643766200000000, 0.3573061500000000 ]
mass: 144.242000
- symbol: Nd # 59
coordinates: [ 0.6180790100000000, 0.5356233800000000, 0.8573061500000000 ]
mass: 144.242000
- symbol: Nd # 60
coordinates: [ 0.1180790100000000, 0.9643766200000000, 0.1426938500000000 ]
mass: 144.242000
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.