mp-23883-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 4.4296231199999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.7945034000000000, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.0567176600000003 ] # c
points:
- symbol: H # 1
coordinates: [ 0.4675246200000000, 0.8136949700000000, 0.7727962800000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.4675246200000000, 0.6863050300000000, 0.2727962800000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.0324753800000000, 0.3136949700000000, 0.7727962800000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.5324753800000001, 0.1863050300000000, 0.2272037200000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.0324753800000000, 0.1863050300000000, 0.2727962800000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.5324753800000001, 0.3136949700000000, 0.7272037200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.9675246199999999, 0.6863050300000000, 0.2272037200000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.9675246199999999, 0.8136949700000000, 0.7272037200000000 ]
mass: 1.007940
- symbol: Be # 9
coordinates: [ 0.7781877300000000, 0.7351373600000000, 0.5689522400000000 ]
mass: 9.012182
- symbol: Be # 10
coordinates: [ 0.2781877300000000, 0.7648626400000000, 0.4310477600000000 ]
mass: 9.012182
- symbol: Be # 11
coordinates: [ 0.2218122700000000, 0.2351373600000000, 0.9310477600000000 ]
mass: 9.012182
- symbol: Be # 12
coordinates: [ 0.2606815500000000, 0.4989983000000000, 0.8109711500000000 ]
mass: 9.012182
- symbol: Be # 13
coordinates: [ 0.2218122700000000, 0.2648626400000000, 0.4310477600000000 ]
mass: 9.012182
- symbol: Be # 14
coordinates: [ 0.7218122700000000, 0.2351373600000000, 0.5689522400000000 ]
mass: 9.012182
- symbol: Be # 15
coordinates: [ 0.7781877300000000, 0.7648626400000000, 0.0689522400000000 ]
mass: 9.012182
- symbol: Be # 16
coordinates: [ 0.2781877300000000, 0.7351373600000000, 0.9310477600000000 ]
mass: 9.012182
- symbol: Be # 17
coordinates: [ 0.7606815500000000, 0.0010017000000000, 0.1890288500000000 ]
mass: 9.012182
- symbol: Be # 18
coordinates: [ 0.7393184500000000, 0.9989983000000000, 0.6890288500000000 ]
mass: 9.012182
- symbol: Be # 19
coordinates: [ 0.2393184500000000, 0.5010017000000000, 0.3109711500000000 ]
mass: 9.012182
- symbol: Be # 20
coordinates: [ 0.7393184500000000, 0.5010017000000000, 0.1890288500000000 ]
mass: 9.012182
- symbol: Be # 21
coordinates: [ 0.2393184500000000, 0.9989983000000000, 0.8109711500000000 ]
mass: 9.012182
- symbol: Be # 22
coordinates: [ 0.2606815500000000, 0.0010017000000000, 0.3109711500000000 ]
mass: 9.012182
- symbol: Be # 23
coordinates: [ 0.7218122700000000, 0.2648626400000000, 0.0689522400000000 ]
mass: 9.012182
- symbol: Be # 24
coordinates: [ 0.7606815500000000, 0.4989983000000000, 0.6890288500000000 ]
mass: 9.012182
- symbol: B # 25
coordinates: [ 0.7741980600000000, 0.6044193500000000, 0.8939668000000000 ]
mass: 10.811000
- symbol: B # 26
coordinates: [ 0.2741980600000000, 0.6044193500000000, 0.6060332000000000 ]
mass: 10.811000
- symbol: B # 27
coordinates: [ 0.7741980600000000, 0.8955806500000000, 0.3939668000000000 ]
mass: 10.811000
- symbol: B # 28
coordinates: [ 0.7258019400000000, 0.1044193500000000, 0.8939668000000000 ]
mass: 10.811000
- symbol: B # 29
coordinates: [ 0.2258019400000000, 0.3955806500000000, 0.1060332000000000 ]
mass: 10.811000
- symbol: B # 30
coordinates: [ 0.7258019400000000, 0.3955806500000000, 0.3939668000000000 ]
mass: 10.811000
- symbol: B # 31
coordinates: [ 0.2258019400000000, 0.1044193500000000, 0.6060332000000000 ]
mass: 10.811000
- symbol: B # 32
coordinates: [ 0.2741980600000000, 0.8955806500000000, 0.1060332000000000 ]
mass: 10.811000
- symbol: O # 33
coordinates: [ 0.1187434500000000, 0.5344603500000000, 0.6869245100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.0843084100000000, 0.9021115900000000, 0.3981452000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.4156915900000000, 0.0978884100000000, 0.8981452000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.9156915900000000, 0.4021115900000000, 0.1018548000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4156915900000000, 0.4021115900000000, 0.3981452000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.9156915900000000, 0.0978884100000000, 0.6018548000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5843084100000000, 0.9021115900000000, 0.1018548000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.0843084100000000, 0.5978884100000000, 0.8981452000000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1184546500000000, 0.6873485400000000, 0.5338659800000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.6184546500000000, 0.8126514600000000, 0.4661340200000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8815453500000000, 0.1873485400000000, 0.9661340200000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.3815453500000000, 0.3126514600000000, 0.0338659800000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.5843084100000000, 0.5978884100000000, 0.6018548000000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.3815453500000000, 0.1873485400000000, 0.5338659800000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1184546500000000, 0.8126514600000000, 0.0338659800000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.6184546500000000, 0.6873485400000000, 0.9661340200000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.8815453500000000, 0.3126514600000000, 0.4661340200000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.2929067900000000, 0.6650244100000000, 0.3220870700000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.2070932100000000, 0.3349755900000000, 0.8220870700000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.7070932100000000, 0.1650244100000000, 0.1779129300000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.2070932100000000, 0.1650244100000000, 0.3220870700000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.7070932100000000, 0.3349755900000000, 0.6779129300000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.7929067900000000, 0.6650244100000000, 0.1779129300000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.2929067900000000, 0.8349755900000000, 0.8220870700000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.6187434500000000, 0.5344603500000000, 0.8130754900000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.1187434500000000, 0.9655396500000000, 0.1869245100000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.3812565500000000, 0.0344603500000000, 0.6869245100000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.8812565500000000, 0.4655396500000000, 0.3130754900000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.3812565500000000, 0.4655396500000000, 0.1869245100000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.8812565500000000, 0.0344603500000000, 0.8130754900000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.6187434500000000, 0.9655396500000000, 0.3130754900000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.7929067900000000, 0.8349755900000000, 0.6779129300000000 ]
mass: 15.999400
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
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.