Materials id 23612 / K3B6BrO10 / R3m (160)¶
- Date page updated: 2018-4-17
- Space group type: R3m (160) / R 3 -2”
- Number of formula units (Z): 3
- Phonon raw data:
mp-23612-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-23612/
Phonon band structure¶
Phonon DOS¶
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.
