mp-24662-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.9702435400000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.9753547999999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.3467155000000002 ] # c
points:
- symbol: H # 1
coordinates: [ 0.5000000000000000, 0.2603950700000000, 0.1429330700000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.0000000000000000, 0.2396049300000000, 0.8570669300000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.5000000000000000, 0.2396049300000000, 0.6429330700000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.0000000000000000, 0.2603950700000000, 0.3570669300000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.5000000000000000, 0.4751656100000000, 0.3541138300000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.0000000000000000, 0.0248343900000000, 0.6458861700000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.5000000000000000, 0.0248343900000000, 0.8541138300000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.0000000000000000, 0.4751656100000000, 0.1458861700000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.2500000000000000, 0.1155544900000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.7500000000000000, 0.3844455100000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.2500000000000000, 0.3844455100000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.7500000000000000, 0.1155544900000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.7838894600000000, 0.3999621700000000, 0.9623902500000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.2838894600000000, 0.1000378300000000, 0.0376097500000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.7838894600000000, 0.1000378300000000, 0.4623902500000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.2838894600000000, 0.3999621700000000, 0.5376097500000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.2161105400000000, 0.3999621700000000, 0.9623902500000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.7161105400000000, 0.1000378300000000, 0.0376097500000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.7161105400000000, 0.3999621700000000, 0.5376097500000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.2161105400000000, 0.1000378300000000, 0.4623902500000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.0000000000000000, 0.7603950700000000, 0.1429330700000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.5000000000000000, 0.7396049300000000, 0.8570669300000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.0000000000000000, 0.7396049300000000, 0.6429330700000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.5000000000000000, 0.7603950700000000, 0.3570669300000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.0000000000000000, 0.9751656100000000, 0.3541138300000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.5000000000000000, 0.5248343900000000, 0.6458861700000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.0000000000000000, 0.5248343900000000, 0.8541138300000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.5000000000000000, 0.9751656100000000, 0.1458861700000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.7500000000000000, 0.6155544900000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.2500000000000000, 0.8844455100000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.7500000000000000, 0.8844455100000000, 0.7500000000000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.2500000000000000, 0.6155544900000000, 0.2500000000000000 ]
mass: 1.007940
- symbol: H # 33
coordinates: [ 0.2838894600000000, 0.8999621700000000, 0.9623902500000000 ]
mass: 1.007940
- symbol: H # 34
coordinates: [ 0.7838894600000000, 0.6000378300000000, 0.0376097500000000 ]
mass: 1.007940
- symbol: H # 35
coordinates: [ 0.2838894600000000, 0.6000378300000000, 0.4623902500000000 ]
mass: 1.007940
- symbol: H # 36
coordinates: [ 0.7838894600000000, 0.8999621700000000, 0.5376097500000000 ]
mass: 1.007940
- symbol: H # 37
coordinates: [ 0.7161105400000000, 0.8999621700000000, 0.9623902500000000 ]
mass: 1.007940
- symbol: H # 38
coordinates: [ 0.2161105400000000, 0.6000378300000000, 0.0376097500000000 ]
mass: 1.007940
- symbol: H # 39
coordinates: [ 0.2161105400000000, 0.8999621700000000, 0.5376097500000000 ]
mass: 1.007940
- symbol: H # 40
coordinates: [ 0.7161105400000000, 0.6000378300000000, 0.4623902500000000 ]
mass: 1.007940
- symbol: Mg # 41
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 42
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 43
coordinates: [ 0.5000000000000000, 0.1256819700000000, 0.1554761400000000 ]
mass: 24.305000
- symbol: Mg # 44
coordinates: [ 0.0000000000000000, 0.3743180300000000, 0.8445238600000000 ]
mass: 24.305000
- symbol: Mg # 45
coordinates: [ 0.5000000000000000, 0.3743180300000000, 0.6554761400000000 ]
mass: 24.305000
- symbol: Mg # 46
coordinates: [ 0.0000000000000000, 0.1256819700000000, 0.3445238600000000 ]
mass: 24.305000
- symbol: Mg # 47
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 24.305000
- symbol: Mg # 48
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 24.305000
- symbol: Mg # 49
coordinates: [ 0.0000000000000000, 0.6256819700000000, 0.1554761400000000 ]
mass: 24.305000
- symbol: Mg # 50
coordinates: [ 0.5000000000000000, 0.8743180300000000, 0.8445238600000000 ]
mass: 24.305000
- symbol: Mg # 51
coordinates: [ 0.0000000000000000, 0.8743180300000000, 0.6554761400000000 ]
mass: 24.305000
- symbol: Mg # 52
coordinates: [ 0.5000000000000000, 0.6256819700000000, 0.3445238600000000 ]
mass: 24.305000
- symbol: Rb # 53
coordinates: [ 0.5000000000000000, 0.4620525000000000, 0.1392486400000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.0000000000000000, 0.0379475000000000, 0.8607513600000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.5000000000000000, 0.0379475000000000, 0.6392486400000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.0000000000000000, 0.4620525000000000, 0.3607513600000000 ]
mass: 85.467800
- symbol: Rb # 57
coordinates: [ 0.5000000000000000, 0.2578147800000000, 0.3959244000000000 ]
mass: 85.467800
- symbol: Rb # 58
coordinates: [ 0.0000000000000000, 0.2421852200000000, 0.6040756000000000 ]
mass: 85.467800
- symbol: Rb # 59
coordinates: [ 0.5000000000000000, 0.2421852200000000, 0.8959244000000000 ]
mass: 85.467800
- symbol: Rb # 60
coordinates: [ 0.0000000000000000, 0.2578147800000000, 0.1040756000000000 ]
mass: 85.467800
- symbol: Rb # 61
coordinates: [ 0.0000000000000000, 0.9620525000000000, 0.1392486400000000 ]
mass: 85.467800
- symbol: Rb # 62
coordinates: [ 0.5000000000000000, 0.5379475000000000, 0.8607513600000000 ]
mass: 85.467800
- symbol: Rb # 63
coordinates: [ 0.0000000000000000, 0.5379475000000000, 0.6392486400000000 ]
mass: 85.467800
- symbol: Rb # 64
coordinates: [ 0.5000000000000000, 0.9620525000000000, 0.3607513600000000 ]
mass: 85.467800
- symbol: Rb # 65
coordinates: [ 0.0000000000000000, 0.7578147800000000, 0.3959244000000000 ]
mass: 85.467800
- symbol: Rb # 66
coordinates: [ 0.5000000000000000, 0.7421852200000000, 0.6040756000000000 ]
mass: 85.467800
- symbol: Rb # 67
coordinates: [ 0.0000000000000000, 0.7421852200000000, 0.8959244000000000 ]
mass: 85.467800
- symbol: Rb # 68
coordinates: [ 0.5000000000000000, 0.7578147800000000, 0.1040756000000000 ]
mass: 85.467800
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
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.