Materials id 3889 / NaBO2 / bdt

Phonon band structure

../../_images/mp-3889-band.png

Phonon DOS

../../_images/mp-3889-dos.png

Thermal properties at constant volume

../../_images/mp-3889-tprops.png

POSCAR.yaml

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

lattice:
- [    11.9124998099999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.9562499000000004,    10.3165274599999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.3683729400000004 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.5454858600000000,  0.2121525300000000,  0.0833333300000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.1211808100000000,  0.1211808100000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.5454858600000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.3333333300000000,  0.5454858600000000,  0.9166666700000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.1211808100000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.3333333300000000,  0.7878474700000000,  0.4166666700000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.2121525300000000,  0.5454858600000000,  0.4166666700000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.7878474700000000,  0.4545141400000000,  0.5833333300000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.2121525300000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.0000000000000000,  0.8788191900000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.7878474700000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.0000000000000000,  0.1211808100000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.8788191900000000,  0.8788191900000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.4545141400000000,  0.7878474700000000,  0.9166666700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.8788191900000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.6666666700000000,  0.2121525300000000,  0.5833333300000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.4545141400000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.6666666700000000,  0.4545141400000000,  0.0833333300000000 ]
  mass: 10.811000
- symbol: O  # 19
  coordinates: [  0.3333333300000000,  0.5500644800000000,  0.4166666700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5500644800000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5500644800000000,  0.2167311500000000,  0.5833333300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1166021800000000,  0.1166021800000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3333333300000000,  0.7832688500000000,  0.9166666700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1166021800000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3333333300000000,  0.8983310600000000,  0.4166666700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2316643900000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4350022700000000,  0.1016689400000000,  0.0833333300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3333333300000000,  0.4350022700000000,  0.9166666700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4350022700000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2316643900000000,  0.2316643900000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0000000000000000,  0.8833978200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2167311500000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2167311500000000,  0.5500644800000000,  0.9166666700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7832688500000000,  0.4499355200000000,  0.0833333300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0000000000000000,  0.1166021800000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7832688500000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0000000000000000,  0.2316643900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8983310600000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1016689400000000,  0.4350022700000000,  0.4166666700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0000000000000000,  0.7683356099999999,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1016689400000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.8983310600000000,  0.5649977300000000,  0.5833333300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6666666700000000,  0.2167311500000000,  0.0833333300000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8833978200000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8833978200000000,  0.8833978200000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.4499355200000000,  0.7832688500000000,  0.4166666700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6666666700000000,  0.4499355200000000,  0.5833333300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4499355200000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6666666700000000,  0.5649977300000000,  0.0833333300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5649977300000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7683356099999999,  0.7683356099999999,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6666666700000000,  0.1016689400000000,  0.5833333300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7683356099999999,  0.0000000000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5649977300000000,  0.8983310600000000,  0.9166666700000000 ]
  mass: 15.999400
- symbol: Na # 55
  coordinates: [  0.4376508300000000,  0.4376508300000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.2290158400000000,  0.3333333300000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 57
  coordinates: [  0.3333333300000000,  0.2290158400000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Na # 58
  coordinates: [  0.2290158400000000,  0.8956825100000000,  0.0833333300000000 ]
  mass: 22.989769
- symbol: Na # 59
  coordinates: [  0.4376508300000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 60
  coordinates: [  0.3333333300000000,  0.1043174900000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Na # 61
  coordinates: [  0.1043174900000000,  0.7709841600000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.8956825100000000,  0.6666666700000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.0000000000000000,  0.5623491700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.8956825100000000,  0.2290158400000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.1043174900000000,  0.3333333300000000,  0.0833333300000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.0000000000000000,  0.4376508300000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.7709841600000000,  0.1043174900000000,  0.9166666700000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.5623491700000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.6666666700000000,  0.8956825100000000,  0.5833333300000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.5623491700000000,  0.5623491700000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.7709841600000000,  0.6666666700000000,  0.4166666700000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.6666666700000000,  0.7709841600000000,  0.0833333300000000 ]
  mass: 22.989769
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

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