mp-14722-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 18.2429112899999986, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 5.3044127899999998, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.4008109399999995 ] # c
points:
- symbol: F # 1
coordinates: [ 0.1797952000000000, 0.9695241700000000, 0.1728280900000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.8202048000000000, 0.0304758300000000, 0.6728280900000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.6797952000000000, 0.5304758300000000, 0.1728280900000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.3202048000000000, 0.4695241700000000, 0.6728280900000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.0753584800000000, 0.0526253700000000, 0.4657347000000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.9246415200000000, 0.9473746300000000, 0.9657346999999999 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.5753584800000000, 0.4473746300000000, 0.4657347000000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.4246415200000000, 0.5526253700000000, 0.9657346999999999 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.2095107100000000, 0.4818231900000000, 0.1485388700000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.7904892900000000, 0.5181768100000000, 0.6485388700000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.7095107100000000, 0.0181768100000000, 0.1485388700000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.2904892900000000, 0.9818231900000000, 0.6485388700000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.4314316500000000, 0.8301408300000001, 0.7500030700000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.5685683499999999, 0.1698591700000000, 0.2500030700000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.9314316500000001, 0.6698591699999999, 0.7500030700000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.0685683500000000, 0.3301408300000000, 0.2500030700000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.3111574600000000, 0.8111304600000000, 0.1027012500000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.0576562600000000, 0.8113958300000000, 0.0383148400000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.6888425400000000, 0.1888695400000000, 0.6027012500000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.1888425400000000, 0.3111304600000000, 0.6027012500000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.4617787100000000, 0.0376934100000000, 0.9936546400000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.5382212900000000, 0.9623065900000000, 0.4936546400000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.9617787100000000, 0.4623065900000000, 0.9936546400000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.0382212900000000, 0.5376934100000000, 0.4936546400000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.2100351900000000, 0.5038836000000000, 0.8411637900000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.7899648100000000, 0.4961164000000000, 0.3411637900000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.7100351900000000, 0.9961164000000000, 0.8411637900000000 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.2899648100000000, 0.0038836000000000, 0.3411637900000000 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.1829892000000000, 0.6965051000000000, 0.3908250000000000 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.8170108000000000, 0.3034949000000000, 0.8908250000000000 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.6829892000000000, 0.8034949000000000, 0.3908250000000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.3170108000000000, 0.1965051000000000, 0.8908250000000000 ]
mass: 18.998403
- symbol: F # 33
coordinates: [ 0.1898634100000000, 0.0302350900000000, 0.8263952000000000 ]
mass: 18.998403
- symbol: F # 34
coordinates: [ 0.8101365900000000, 0.9697649100000000, 0.3263952000000000 ]
mass: 18.998403
- symbol: F # 35
coordinates: [ 0.6898634100000000, 0.4697649100000000, 0.8263952000000000 ]
mass: 18.998403
- symbol: F # 36
coordinates: [ 0.3101365900000000, 0.5302350900000000, 0.3263952000000000 ]
mass: 18.998403
- symbol: F # 37
coordinates: [ 0.0603961300000000, 0.5239228500000001, 0.8160154100000000 ]
mass: 18.998403
- symbol: F # 38
coordinates: [ 0.9396038700000000, 0.4760771500000000, 0.3160154100000000 ]
mass: 18.998403
- symbol: F # 39
coordinates: [ 0.5603961300000000, 0.9760771499999999, 0.8160154100000000 ]
mass: 18.998403
- symbol: F # 40
coordinates: [ 0.4396038700000000, 0.0239228500000000, 0.3160154100000000 ]
mass: 18.998403
- symbol: F # 41
coordinates: [ 0.4638316800000000, 0.4907767500000000, 0.2960804000000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.5361683200000000, 0.5092232500000000, 0.7960804000000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.9638316800000000, 0.0092232500000000, 0.2960804000000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.0361683200000000, 0.9907767500000000, 0.7960804000000000 ]
mass: 18.998403
- symbol: F # 45
coordinates: [ 0.4423437400000000, 0.3113958300000000, 0.5383148400000000 ]
mass: 18.998403
- symbol: F # 46
coordinates: [ 0.5576562600000000, 0.6886041700000000, 0.0383148400000000 ]
mass: 18.998403
- symbol: F # 47
coordinates: [ 0.9423437400000000, 0.1886041700000000, 0.5383148400000000 ]
mass: 18.998403
- symbol: F # 48
coordinates: [ 0.8111574600000000, 0.6888695400000000, 0.1027012500000000 ]
mass: 18.998403
- symbol: Na # 49
coordinates: [ 0.3131370000000000, 0.7552489600000000, 0.8683740700000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.6868630000000000, 0.2447510400000000, 0.3683740700000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.8131370000000000, 0.7447510400000000, 0.8683740700000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.1868630000000000, 0.2552489600000000, 0.3683740700000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.4332508300000000, 0.2625016800000000, 0.7727738000000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.5667491700000000, 0.7374983200000000, 0.2727738000000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.9332508300000000, 0.2374983200000000, 0.7727738000000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.0667491700000000, 0.7625016800000000, 0.2727738000000000 ]
mass: 22.989769
- symbol: Al # 57
coordinates: [ 0.9940303100000000, 0.7377457300000000, 0.8983077400000000 ]
mass: 26.981539
- symbol: Al # 58
coordinates: [ 0.0059696900000000, 0.2622542700000000, 0.3983077400000000 ]
mass: 26.981539
- symbol: Al # 59
coordinates: [ 0.4940303100000000, 0.7622542700000000, 0.8983077400000000 ]
mass: 26.981539
- symbol: Al # 60
coordinates: [ 0.5059696900000000, 0.2377457300000000, 0.3983077400000000 ]
mass: 26.981539
- symbol: Al # 61
coordinates: [ 0.2539406400000000, 0.2514846600000000, 0.7421759800000000 ]
mass: 26.981539
- symbol: Al # 62
coordinates: [ 0.7460593599999999, 0.7485153400000000, 0.2421759800000000 ]
mass: 26.981539
- symbol: Al # 63
coordinates: [ 0.7539406400000001, 0.2485153400000000, 0.7421759800000000 ]
mass: 26.981539
- symbol: Al # 64
coordinates: [ 0.2460593600000000, 0.7514846600000000, 0.2421759800000000 ]
mass: 26.981539
- symbol: Sr # 65
coordinates: [ 0.1339837100000000, 0.7525328400000000, 0.6399674100000000 ]
mass: 87.620000
- symbol: Sr # 66
coordinates: [ 0.8660162900000000, 0.2474671600000000, 0.1399674100000000 ]
mass: 87.620000
- symbol: Sr # 67
coordinates: [ 0.6339837100000000, 0.7474671600000000, 0.6399674100000000 ]
mass: 87.620000
- symbol: Sr # 68
coordinates: [ 0.3660162900000000, 0.2525328400000000, 0.1399674100000000 ]
mass: 87.620000
- symbol: Sr # 69
coordinates: [ 0.3851513200000000, 0.7528541300000000, 0.5023457900000000 ]
mass: 87.620000
- symbol: Sr # 70
coordinates: [ 0.6148486800000000, 0.2471458700000000, 0.0023457900000000 ]
mass: 87.620000
- symbol: Sr # 71
coordinates: [ 0.8851513200000000, 0.7471458700000000, 0.5023457900000000 ]
mass: 87.620000
- symbol: Sr # 72
coordinates: [ 0.1148486800000000, 0.2528541300000000, 0.0023457900000000 ]
mass: 87.620000
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
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
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.