Materials id 583221 / Ba7B4Se13 / C2/c (15)

Phonon band structure

../../_images/mp-583221-band.png

Phonon DOS

../../_images/mp-583221-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583221-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    10.4220938800000003,     0.0000000000000000,     0.0121113100000000 ] # a
- [     0.0000000000000000,    24.9906219599999986,     0.0000000000000000 ] # b
- [     0.0160078400000000,     0.0000000000000000,    10.4336748900000007 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.6068599200000000,  0.6719140900000000,  0.9708806200000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.3931400800000000,  0.6719140900000000,  0.5291193800000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.2211503500000000,  0.6736594200000000,  0.1433548100000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.5000000000000000,  0.8333050800000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.0000000000000000,  0.6666949200000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.2788496500000000,  0.8263405800000000,  0.8566451899999999 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.0000000000000000,  0.9956536400000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.8931400800000000,  0.8280859100000000,  0.0291193800000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.7788496499999999,  0.6736594200000000,  0.3566451900000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.5000000000000000,  0.5043463600000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.7211503500000001,  0.8263405800000000,  0.6433548100000001 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.0000000000000000,  0.5044526600000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.5000000000000000,  0.9955473400000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.1068599200000000,  0.8280859100000000,  0.4708806200000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.1068599200000000,  0.1719140900000000,  0.9708806200000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.8931400800000000,  0.1719140900000000,  0.5291193800000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.7211503500000001,  0.1736594200000000,  0.1433548100000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.0000000000000000,  0.3333050800000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.5000000000000000,  0.1666949200000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.7788496499999999,  0.3263405800000000,  0.8566451899999999 ]
  mass: 137.327000
- symbol: Ba # 21
  coordinates: [  0.5000000000000000,  0.4956536400000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 22
  coordinates: [  0.3931400800000000,  0.3280859100000000,  0.0291193800000000 ]
  mass: 137.327000
- symbol: Ba # 23
  coordinates: [  0.2788496500000000,  0.1736594200000000,  0.3566451900000000 ]
  mass: 137.327000
- symbol: Ba # 24
  coordinates: [  0.0000000000000000,  0.0043463600000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 25
  coordinates: [  0.2211503500000000,  0.3263405800000000,  0.6433548100000001 ]
  mass: 137.327000
- symbol: Ba # 26
  coordinates: [  0.5000000000000000,  0.0044526600000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 27
  coordinates: [  0.0000000000000000,  0.4955473400000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 28
  coordinates: [  0.6068599200000000,  0.3280859100000000,  0.4708806200000000 ]
  mass: 137.327000
- symbol: B  # 29
  coordinates: [  0.1000143100000000,  0.6161155600000000,  0.4331589000000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.8187588300000000,  0.8875515899999999,  0.3511298100000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.3999856900000000,  0.8838844400000000,  0.5668411000000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.6812411700000000,  0.6124484100000001,  0.6488701900000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.6000143100000001,  0.8838844400000000,  0.9331589000000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.3187588300000000,  0.6124484100000001,  0.8511298100000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.8999856899999999,  0.6161155600000000,  0.0668411000000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.1812411700000000,  0.8875515899999999,  0.1488701900000000 ]
  mass: 10.811000
- symbol: B  # 37
  coordinates: [  0.6000143100000001,  0.1161155600000000,  0.4331589000000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.3187588300000000,  0.3875515900000000,  0.3511298100000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.8999856899999999,  0.3838844400000000,  0.5668411000000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.1812411700000000,  0.1124484100000000,  0.6488701900000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1000143100000000,  0.3838844400000000,  0.9331589000000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.8187588300000000,  0.1124484100000000,  0.8511298100000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.3999856900000000,  0.1161155600000000,  0.0668411000000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.6812411700000000,  0.3875515900000000,  0.1488701900000000 ]
  mass: 10.811000
- symbol: Se # 45
  coordinates: [  0.3137613400000000,  0.6920109300000000,  0.8458455100000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5000000000000000,  0.7061036900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.2421578700000000,  0.5784152000000000,  0.3502958200000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.0961095900000000,  0.6954433300000000,  0.4373295000000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.5961095900000000,  0.8045566700000000,  0.9373295000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.2578421300000000,  0.9215848000000000,  0.6497041800000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.7578421300000000,  0.5784152000000000,  0.1497041800000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.2528125900000000,  0.5764536600000000,  0.6990258900000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.0000000000000000,  0.7938963100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.0973895200000000,  0.9250790200000000,  0.0076430200000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.4483682900000000,  0.9195315100000000,  0.0026834300000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.5973895200000000,  0.5749209800000000,  0.5076430199999999 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.9026104800000000,  0.9250790200000000,  0.4923569800000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.9483682900000000,  0.5804684900000000,  0.5026834300000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.7471874100000000,  0.5764536600000000,  0.8009741100000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.2471874100000000,  0.9235463400000000,  0.3009741100000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.6862386600000000,  0.6920109300000000,  0.6541544900000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.4038904100000000,  0.8045566700000000,  0.5626705000000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.0516317100000000,  0.5804684900000000,  0.9973165700000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.8137613400000000,  0.8079890700000000,  0.3458455100000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.7528125900000000,  0.9235463400000000,  0.1990258900000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.1862386600000000,  0.8079890700000000,  0.1541544900000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.5516317100000000,  0.9195315100000000,  0.4973165700000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.4026104800000000,  0.5749209800000000,  0.9923569800000001 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.7421578700000000,  0.9215848000000000,  0.8502958200000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.9038904100000000,  0.6954433300000000,  0.0626705000000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.8137613400000000,  0.1920109300000000,  0.8458455100000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.0000000000000000,  0.2061036900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.7421578700000000,  0.0784152000000000,  0.3502958200000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.5961095900000000,  0.1954433300000000,  0.4373295000000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.0961095900000000,  0.3045566700000000,  0.9373295000000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.7578421300000000,  0.4215848000000000,  0.6497041800000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.2578421300000000,  0.0784152000000000,  0.1497041800000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.7528125900000000,  0.0764536600000000,  0.6990258900000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.5000000000000000,  0.2938963100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.5973895200000000,  0.4250790200000000,  0.0076430200000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.9483682900000000,  0.4195315100000000,  0.0026834300000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.0973895200000000,  0.0749209800000000,  0.5076430199999999 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.4026104800000000,  0.4250790200000000,  0.4923569800000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.4483682900000000,  0.0804684900000000,  0.5026834300000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.2471874100000000,  0.0764536600000000,  0.8009741100000000 ]
  mass: 78.960000
- symbol: Se # 86
  coordinates: [  0.7471874100000000,  0.4235463400000000,  0.3009741100000000 ]
  mass: 78.960000
- symbol: Se # 87
  coordinates: [  0.1862386600000000,  0.1920109300000000,  0.6541544900000000 ]
  mass: 78.960000
- symbol: Se # 88
  coordinates: [  0.9038904100000000,  0.3045566700000000,  0.5626705000000000 ]
  mass: 78.960000
- symbol: Se # 89
  coordinates: [  0.5516317100000000,  0.0804684900000000,  0.9973165700000000 ]
  mass: 78.960000
- symbol: Se # 90
  coordinates: [  0.3137613400000000,  0.3079890700000000,  0.3458455100000000 ]
  mass: 78.960000
- symbol: Se # 91
  coordinates: [  0.2528125900000000,  0.4235463400000000,  0.1990258900000000 ]
  mass: 78.960000
- symbol: Se # 92
  coordinates: [  0.6862386600000000,  0.3079890700000000,  0.1541544900000000 ]
  mass: 78.960000
- symbol: Se # 93
  coordinates: [  0.0516317100000000,  0.4195315100000000,  0.4973165700000000 ]
  mass: 78.960000
- symbol: Se # 94
  coordinates: [  0.9026104800000000,  0.0749209800000000,  0.9923569800000001 ]
  mass: 78.960000
- symbol: Se # 95
  coordinates: [  0.2421578700000000,  0.4215848000000000,  0.8502958200000000 ]
  mass: 78.960000
- symbol: Se # 96
  coordinates: [  0.4038904100000000,  0.1954433300000000,  0.0626705000000000 ]
  mass: 78.960000
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license