mp-24438-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.1468577700000004, 0.0000000000000000, 0.0322633400000000 ] # a
- [ 0.0000000000000000, 12.0952337799999992, 0.0000000000000000 ] # b
- [ -2.2120256299999999, 0.0000000000000000, 8.6980154499999998 ] # c
points:
- symbol: H # 1
coordinates: [ 0.6583787500000000, 0.5607241300000000, 0.6103340100000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.3416212500000000, 0.0607241300000000, 0.8896659900000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.3416212500000000, 0.4392758700000000, 0.3896659900000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.6583787500000000, 0.9392758700000000, 0.1103340100000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.3355995100000000, 0.3537033400000000, 0.5245569800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.6644004900000000, 0.8537033400000000, 0.9754430200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.6644004900000000, 0.6462966600000000, 0.4754430200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.3355995100000000, 0.1462966600000000, 0.0245569800000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.0847320800000000, 0.3985563300000000, 0.7746747800000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.9152679200000000, 0.8985563300000000, 0.7253252200000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.0125241600000000, 0.3057995000000000, 0.6459270400000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.9874758400000000, 0.8057995000000000, 0.8540729600000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.9874758400000000, 0.6942005000000000, 0.3540729600000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.0125241600000000, 0.1942005000000000, 0.1459270400000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.3245005000000000, 0.5866764700000000, 0.7221523700000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.6754995000000000, 0.0866764700000000, 0.7778476300000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.6754995000000000, 0.4133235300000000, 0.2778476300000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.3245005000000000, 0.9133235300000000, 0.2221523700000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.0867222400000000, 0.6247815400000000, 0.7520886300000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.9132777600000000, 0.1247815400000000, 0.7479113700000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.9132777600000000, 0.3752184600000000, 0.2479113700000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.0867222400000000, 0.8752184600000000, 0.2520886300000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.9152679200000000, 0.6014436700000000, 0.2253252200000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.0847320800000000, 0.1014436700000000, 0.2746747800000000 ]
mass: 1.007940
- symbol: O # 25
coordinates: [ 0.2519492200000000, 0.4242448800000000, 0.9420594700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2519492200000000, 0.0757551200000000, 0.4420594700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1683380800000000, 0.8897534700000000, 0.1707660300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8316619200000001, 0.3897534700000000, 0.3292339700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.8316619200000001, 0.1102465300000000, 0.8292339700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.1683380800000000, 0.6102465300000000, 0.6707660300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0213419800000000, 0.8832767900000000, 0.8275652800000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.7480507800000000, 0.9242448800000000, 0.5579405300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9786580200000000, 0.1167232100000000, 0.1724347200000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0213419800000000, 0.6167232100000000, 0.3275652800000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7064145800000000, 0.9306068700000000, 0.0124128700000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2935854200000000, 0.4306068700000000, 0.4875871300000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2935854200000000, 0.0693931300000000, 0.9875871300000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7064145800000000, 0.5693931300000000, 0.5124128700000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.9412546000000001, 0.6709885400000000, 0.8871617800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0587454000000000, 0.1709885400000000, 0.6128382200000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.0587454000000000, 0.3290114600000000, 0.1128382200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.9412546000000001, 0.8290114600000000, 0.3871617800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5713588300000000, 0.7332399200000000, 0.9073092699999999 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4286411700000000, 0.2332399200000000, 0.5926907300000001 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.4286411700000000, 0.2667600800000000, 0.0926907300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.5713588300000000, 0.7667600800000000, 0.4073092700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9786580200000000, 0.3832767900000000, 0.6724347200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.3931883900000000, 0.0591919700000000, 0.7163609800000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.3931883900000000, 0.4408080300000000, 0.2163609800000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.6068116099999999, 0.9408080300000000, 0.2836390200000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.7480507800000000, 0.5757551200000000, 0.0579405300000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.6068116099999999, 0.5591919700000000, 0.7836390200000000 ]
mass: 15.999400
- symbol: Mg # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 54
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: S # 55
coordinates: [ 0.2812476800000000, 0.1350732200000000, 0.5896085900000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.7187523200000000, 0.8649267800000000, 0.4103914100000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.2812476800000000, 0.3649267800000000, 0.0896085900000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.7187523200000000, 0.6350732200000000, 0.9103914100000000 ]
mass: 32.065000
- symbol: K # 59
coordinates: [ 0.6659514400000000, 0.1598326800000000, 0.3653928900000000 ]
mass: 39.098300
- symbol: K # 60
coordinates: [ 0.3340485600000000, 0.6598326799999999, 0.1346071100000000 ]
mass: 39.098300
- symbol: K # 61
coordinates: [ 0.3340485600000000, 0.8401673200000001, 0.6346071100000000 ]
mass: 39.098300
- symbol: K # 62
coordinates: [ 0.6659514400000000, 0.3401673200000000, 0.8653928900000000 ]
mass: 39.098300
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
- 61
- 62
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.