Materials id 553884 / Ba5Si(Br3O2)2 / C2/c (15)

Phonon band structure

../../_images/mp-553884-band.png

Phonon DOS

../../_images/mp-553884-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-553884-tprops.png

POSCAR.yaml

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

lattice:
- [     9.7177280600000007,     0.0000000000000000,    -0.0299414400000000 ] # a
- [     0.0000000000000000,    15.1525038199999997,     0.0000000000000000 ] # b
- [    -3.0603509099999999,     0.0000000000000000,    11.6210840500000003 ] # c
points:
- symbol: Ba # 1
  coordinates: [  0.4487071100000000,  0.8772029200000000,  0.0163148800000000 ]
  mass: 137.327000
- symbol: Ba # 2
  coordinates: [  0.5000000000000000,  0.7082381900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 3
  coordinates: [  0.8399010700000000,  0.9240066600000000,  0.8650098600000000 ]
  mass: 137.327000
- symbol: Ba # 4
  coordinates: [  0.1600989300000000,  0.0759933400000000,  0.1349901400000000 ]
  mass: 137.327000
- symbol: Ba # 5
  coordinates: [  0.4487071100000000,  0.1227970800000000,  0.5163148800000000 ]
  mass: 137.327000
- symbol: Ba # 6
  coordinates: [  0.1600989300000000,  0.9240066600000000,  0.6349901400000000 ]
  mass: 137.327000
- symbol: Ba # 7
  coordinates: [  0.5000000000000000,  0.2917618100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 8
  coordinates: [  0.5512928900000000,  0.1227970800000000,  0.9836851200000000 ]
  mass: 137.327000
- symbol: Ba # 9
  coordinates: [  0.8399010700000000,  0.0759933400000000,  0.3650098600000000 ]
  mass: 137.327000
- symbol: Ba # 10
  coordinates: [  0.5512928900000000,  0.8772029200000000,  0.4836851200000000 ]
  mass: 137.327000
- symbol: Ba # 11
  coordinates: [  0.9487071100000000,  0.3772029200000000,  0.0163148800000000 ]
  mass: 137.327000
- symbol: Ba # 12
  coordinates: [  0.0000000000000000,  0.2082381900000000,  0.7500000000000000 ]
  mass: 137.327000
- symbol: Ba # 13
  coordinates: [  0.3399010700000000,  0.4240066600000000,  0.8650098600000000 ]
  mass: 137.327000
- symbol: Ba # 14
  coordinates: [  0.6600989300000000,  0.5759933400000000,  0.1349901400000000 ]
  mass: 137.327000
- symbol: Ba # 15
  coordinates: [  0.9487071100000000,  0.6227970800000000,  0.5163148800000000 ]
  mass: 137.327000
- symbol: Ba # 16
  coordinates: [  0.6600989300000000,  0.4240066600000000,  0.6349901400000000 ]
  mass: 137.327000
- symbol: Ba # 17
  coordinates: [  0.0000000000000000,  0.7917618100000000,  0.2500000000000000 ]
  mass: 137.327000
- symbol: Ba # 18
  coordinates: [  0.0512928900000000,  0.6227970800000000,  0.9836851200000000 ]
  mass: 137.327000
- symbol: Ba # 19
  coordinates: [  0.3399010700000000,  0.5759933400000000,  0.3650098600000000 ]
  mass: 137.327000
- symbol: Ba # 20
  coordinates: [  0.0512928900000000,  0.3772029200000000,  0.4836851200000000 ]
  mass: 137.327000
- symbol: Si # 21
  coordinates: [  0.5000000000000000,  0.9243982800000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.5000000000000000,  0.0756017200000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.0000000000000000,  0.4243982800000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.0000000000000000,  0.5756017200000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Br # 25
  coordinates: [  0.5000000000000000,  0.7427943200000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.3678084300000000,  0.6495832200000000,  0.9511754800000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.8148458300000000,  0.9677591200000000,  0.1322830700000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.8148458300000000,  0.0322408800000000,  0.6322830699999999 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.6321915700000000,  0.6495832200000000,  0.5488245200000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.6321915700000000,  0.3504167800000000,  0.0488245200000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.1851541700000000,  0.0322408800000000,  0.8677169300000001 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.5000000000000000,  0.2572056800000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.3678084300000000,  0.3504167800000000,  0.4511754800000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.1851541700000000,  0.9677591200000000,  0.3677169300000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.0000000000000000,  0.2427943200000000,  0.2500000000000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.8678084300000000,  0.1495832200000000,  0.9511754800000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.3148458300000000,  0.4677591200000000,  0.1322830700000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.3148458300000000,  0.5322408800000000,  0.6322830699999999 ]
  mass: 79.904000
- symbol: Br # 41
  coordinates: [  0.1321915700000000,  0.1495832200000000,  0.5488245200000000 ]
  mass: 79.904000
- symbol: Br # 42
  coordinates: [  0.1321915700000000,  0.8504167800000000,  0.0488245200000000 ]
  mass: 79.904000
- symbol: Br # 43
  coordinates: [  0.6851541700000000,  0.5322408800000000,  0.8677169300000001 ]
  mass: 79.904000
- symbol: Br # 44
  coordinates: [  0.0000000000000000,  0.7572056800000000,  0.7500000000000000 ]
  mass: 79.904000
- symbol: Br # 45
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 79.904000
- symbol: Br # 46
  coordinates: [  0.8678084300000000,  0.8504167800000000,  0.4511754800000000 ]
  mass: 79.904000
- symbol: Br # 47
  coordinates: [  0.6851541700000000,  0.4677591200000000,  0.3677169300000000 ]
  mass: 79.904000
- symbol: Br # 48
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 79.904000
- symbol: O  # 49
  coordinates: [  0.3809166800000000,  0.1412033200000000,  0.2849089700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5770297599999999,  0.0198969000000000,  0.3671072100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3809166800000000,  0.8587966800000000,  0.7849089700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5770297599999999,  0.9801031000000000,  0.8671072100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4229702400000000,  0.9801031000000000,  0.6328927900000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6190833200000000,  0.8587966800000000,  0.7150910300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4229702400000000,  0.0198969000000000,  0.1328927900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6190833200000000,  0.1412033200000000,  0.2150910300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.8809166800000000,  0.6412033200000000,  0.2849089700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0770297600000000,  0.5198969000000000,  0.3671072100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8809166800000000,  0.3587966800000000,  0.7849089700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0770297600000000,  0.4801031000000000,  0.8671072100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9229702400000001,  0.4801031000000000,  0.6328927900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.1190833200000000,  0.3587966800000000,  0.7150910300000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9229702400000001,  0.5198969000000000,  0.1328927900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1190833200000000,  0.6412033200000000,  0.2150910300000000 ]
  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

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