mp-4727-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.6038676800000005, 0.0000000000000000, 0.0291817100000000 ] # a
- [ 0.0000000000000000, 20.6362051199999996, 0.0000000000000000 ] # b
- [ -8.4184494399999998, 0.0000000000000000, 8.9966754800000004 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.6881828800000001, 0.8557741400000000, 0.3615531300000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.3118171200000000, 0.3557741400000000, 0.1384468700000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.3118171200000000, 0.1442258600000000, 0.6384468700000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.6881828800000001, 0.6442258600000000, 0.8615531300000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.1081059700000000, 0.9240580100000000, 0.1048369800000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.8918940300000000, 0.4240580100000000, 0.3951630200000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.8918940300000000, 0.0759419900000000, 0.8951630200000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.1081059700000000, 0.5759419900000000, 0.6048369800000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.7409424200000000, 0.3456555600000000, 0.5781788500000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.2590575800000000, 0.8456555600000000, 0.9218211500000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.2590575800000000, 0.6543444400000000, 0.4218211500000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.7409424200000000, 0.1543444400000000, 0.0781788500000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.4841211500000000, 0.5320719100000000, 0.3417339500000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.5158788500000000, 0.0320719100000000, 0.1582660500000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.5158788500000000, 0.4679280900000000, 0.6582660500000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.4841211500000000, 0.9679280900000000, 0.8417339500000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.7205983800000000, 0.9132503700000000, 0.6701403200000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.2794016200000000, 0.4132503700000000, 0.8298596800000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.2794016200000000, 0.0867496300000000, 0.3298596800000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.7205983800000000, 0.5867496300000000, 0.1701403200000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.8774458500000000, 0.0570525500000000, 0.5788687200000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.1225541500000000, 0.5570525500000000, 0.9211312800000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.1225541500000000, 0.9429474500000000, 0.4211312800000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.8774458500000000, 0.4429474500000000, 0.0788687200000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.1876312800000000, 0.2710145300000000, 0.3572770100000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.8123687200000000, 0.7710145300000000, 0.1427229900000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.8123687200000000, 0.7289854700000000, 0.6427229900000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.1876312800000000, 0.2289854700000000, 0.8572770100000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.2968308700000000, 0.7822444000000000, 0.6430143600000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.7031691300000000, 0.2822444000000000, 0.8569856400000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.7031691300000000, 0.2177556000000000, 0.3569856400000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.2968308700000000, 0.7177556000000000, 0.1430143600000000 ]
mass: 78.960000
- symbol: Sb # 33
coordinates: [ 0.0979908700000000, 0.9692459100000000, 0.8983947400000000 ]
mass: 121.760000
- symbol: Sb # 34
coordinates: [ 0.9020091300000000, 0.4692459100000000, 0.6016052600000000 ]
mass: 121.760000
- symbol: Sb # 35
coordinates: [ 0.9020091300000000, 0.0307540900000000, 0.1016052600000000 ]
mass: 121.760000
- symbol: Sb # 36
coordinates: [ 0.0979908700000000, 0.5307540900000000, 0.3983947400000000 ]
mass: 121.760000
- symbol: Sb # 37
coordinates: [ 0.5214542900000000, 0.9894219700000000, 0.3603777300000000 ]
mass: 121.760000
- symbol: Sb # 38
coordinates: [ 0.4785457100000000, 0.4894219700000000, 0.1396222700000000 ]
mass: 121.760000
- symbol: Sb # 39
coordinates: [ 0.4785457100000000, 0.0105780300000000, 0.6396222700000000 ]
mass: 121.760000
- symbol: Sb # 40
coordinates: [ 0.5214542900000000, 0.5105780300000000, 0.8603777300000000 ]
mass: 121.760000
- symbol: Sb # 41
coordinates: [ 0.1234088400000000, 0.6095597800000000, 0.1222331500000000 ]
mass: 121.760000
- symbol: Sb # 42
coordinates: [ 0.8765911600000000, 0.1095597800000000, 0.3777668500000000 ]
mass: 121.760000
- symbol: Sb # 43
coordinates: [ 0.8765911600000000, 0.3904402200000000, 0.8777668500000000 ]
mass: 121.760000
- symbol: Sb # 44
coordinates: [ 0.1234088400000000, 0.8904402200000000, 0.6222331500000000 ]
mass: 121.760000
- symbol: Sb # 45
coordinates: [ 0.6588317600000000, 0.6182741800000000, 0.6394656600000000 ]
mass: 121.760000
- symbol: Sb # 46
coordinates: [ 0.3411682400000000, 0.1182741800000000, 0.8605343400000000 ]
mass: 121.760000
- symbol: Sb # 47
coordinates: [ 0.3411682400000000, 0.3817258200000000, 0.3605343400000000 ]
mass: 121.760000
- symbol: Sb # 48
coordinates: [ 0.6588317600000000, 0.8817258200000000, 0.1394656600000000 ]
mass: 121.760000
- symbol: Ba # 49
coordinates: [ 0.8361318300000000, 0.7958814200000000, 0.8924305100000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.1638681700000000, 0.2958814200000000, 0.6075694900000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.1638681700000000, 0.2041185800000000, 0.1075694900000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.8361318300000000, 0.7041185800000000, 0.3924305100000000 ]
mass: 137.327000
- symbol: Ba # 53
coordinates: [ 0.6635248700000000, 0.1918598600000000, 0.6071341000000000 ]
mass: 137.327000
- symbol: Ba # 54
coordinates: [ 0.3364751300000000, 0.6918598600000000, 0.8928659000000000 ]
mass: 137.327000
- symbol: Ba # 55
coordinates: [ 0.3364751300000000, 0.8081401400000000, 0.3928659000000000 ]
mass: 137.327000
- symbol: Ba # 56
coordinates: [ 0.6635248700000000, 0.3081401400000000, 0.1071341000000000 ]
mass: 137.327000
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
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.