Materials id 23612 / K3B6BrO10 / R3m (160)

Phonon band structure

../../_images/mp-23612-band.png

Phonon DOS

../../_images/mp-23612-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23612-tprops.png

POSCAR.yaml

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

lattice:
- [    10.1419198399999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -5.0709599299999999,     8.7831602199999992,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.9419980199999998 ] # c
points:
- symbol: B  # 1
  coordinates: [  0.9128121800000000,  0.8256243300000000,  0.4459261400000000 ]
  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.1743756700000000,  0.0871878200000000,  0.4459261400000000 ]
  mass: 10.811000
- symbol: B  # 3
  coordinates: [  0.9128121800000000,  0.0871878200000000,  0.4459261400000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.7004042300000000,  0.8502021100000000,  0.3298397300000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.1497978900000000,  0.2995957700000000,  0.3298397300000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.1497978900000000,  0.8502021100000000,  0.3298397300000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.5794788400000001,  0.1589576700000000,  0.7792594700000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.8410423299999999,  0.4205211600000000,  0.7792594700000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.5794788400000001,  0.4205211600000000,  0.7792594700000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3670708900000000,  0.1835354500000000,  0.6631730600000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.8164645500000000,  0.6329291100000000,  0.6631730600000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.8164645500000000,  0.1835354500000000,  0.6631730600000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.2461455100000000,  0.4922910000000000,  0.1125928000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.5077090000000000,  0.7538544900000000,  0.1125928000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.2461455100000000,  0.7538544900000000,  0.1125928000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.0337375600000000,  0.5168687800000000,  0.9965064000000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.4831312200000000,  0.9662624399999999,  0.9965064000000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.4831312200000000,  0.5168687800000000,  0.9965064000000000 ]
  mass: 10.811000
- symbol: O  # 19
  coordinates: [  0.8883702900000000,  0.1116297100000000,  0.6013148500000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4400585000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2232594000000000,  0.1116297100000000,  0.6013148500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8883702900000000,  0.7767406000000000,  0.6013148500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9989840200000000,  0.7662162500000000,  0.3671420000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7672322300000000,  0.0010159800000000,  0.3671420000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2337837500000000,  0.2327677700000000,  0.3671420000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7672322300000000,  0.7662162500000000,  0.3671420000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9989840200000000,  0.2327677700000000,  0.3671420000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2337837500000000,  0.0010159800000000,  0.3671420000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5550369600000000,  0.4449630400000000,  0.9346481800000001 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7733918300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8899260700000000,  0.4449630400000000,  0.9346481800000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5550369600000000,  0.1100739300000000,  0.9346481800000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6656506800000001,  0.0995495800000000,  0.7004753300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4338989000000000,  0.3343493200000000,  0.7004753300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9004504200000000,  0.5661011000000000,  0.7004753300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4338989000000000,  0.0995495800000000,  0.7004753300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.6656506800000001,  0.5661011000000000,  0.7004753300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9004504200000000,  0.3343493200000000,  0.7004753300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2217036300000000,  0.7782963700000000,  0.2679815200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1067251600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5565927400000000,  0.7782963700000000,  0.2679815200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2217036300000000,  0.4434072600000000,  0.2679815200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3323173500000000,  0.4328829100000000,  0.0338086700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1005655600000000,  0.6676826500000000,  0.0338086700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5671170900000000,  0.8994344399999999,  0.0338086700000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1005655600000000,  0.4328829100000000,  0.0338086700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3323173500000000,  0.8994344399999999,  0.0338086700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5671170900000000,  0.6676826500000000,  0.0338086700000000 ]
  mass: 15.999400
- symbol: K  # 49
  coordinates: [  0.1531360600000000,  0.3062721200000000,  0.7768963400000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.6937278800000000,  0.8468639400000000,  0.7768963400000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.1531360600000000,  0.8468639400000000,  0.7768963400000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.8198027200000000,  0.6396054500000000,  0.1102296700000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.3603945500000000,  0.1801972800000000,  0.1102296700000000 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.8198027200000000,  0.1801972800000000,  0.1102296700000000 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.4864693900000000,  0.9729387900000001,  0.4435630000000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.0270612100000000,  0.5135306100000000,  0.4435630000000000 ]
  mass: 39.098300
- symbol: K  # 57
  coordinates: [  0.4864693900000000,  0.5135306100000000,  0.4435630000000000 ]
  mass: 39.098300
- symbol: Br # 58
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9935583600000000 ]
  mass: 79.904000
- symbol: Br # 59
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3268917000000000 ]
  mass: 79.904000
- symbol: Br # 60
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6602250300000000 ]
  mass: 79.904000
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

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