Materials id 556250 / KSrB5O9 / P2_1/c (14)

Phonon band structure

../../_images/mp-556250-band.png

Phonon DOS

../../_images/mp-556250-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556250-tprops.png

POSCAR.yaml

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

lattice:
- [     6.7017451599999998,     0.0000000000000000,    -0.0106655200000000 ] # a
- [     0.0000000000000000,     7.9585245400000000,     0.0000000000000000 ] # b
- [    -0.7863110800000001,     0.0000000000000000,    14.2503524499999994 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5025437600000000,  0.3446377600000000,  0.1009373100000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.4974562400000000,  0.8446377600000000,  0.3990626900000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.5025437600000000,  0.1553622400000000,  0.6009373099999999 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.4974562400000000,  0.6553622400000000,  0.8990626900000001 ]
  mass: 39.098300
- symbol: Sr # 5
  coordinates: [  0.0797814000000000,  0.5141003300000000,  0.2603694300000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.9202186000000000,  0.0141003300000000,  0.2396305700000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.9202186000000000,  0.4858996700000000,  0.7396305700000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.0797814000000000,  0.9858996700000000,  0.7603694300000000 ]
  mass: 87.620000
- symbol: B  # 9
  coordinates: [  0.9414329500000000,  0.2849690400000000,  0.0621004100000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.3807853400000000,  0.9950657600000000,  0.1934871300000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.4653463000000000,  0.2168236900000000,  0.3276325700000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.0585670500000000,  0.7150309600000000,  0.9378995900000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.8107993999999999,  0.2232278400000000,  0.8960373200000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.3807853400000000,  0.5049342400000000,  0.6934871300000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.8298351300000000,  0.8052715600000000,  0.5647045300000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.6192146600000000,  0.4950657600000000,  0.3065128700000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8298351300000000,  0.6947284400000000,  0.0647045300000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.8107993999999999,  0.2767721600000000,  0.3960373200000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.1892006000000000,  0.7767721600000000,  0.1039626800000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.5346537000000000,  0.7831763100000000,  0.6723674300000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.0585670500000000,  0.7849690400000000,  0.4378995900000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.5346537000000000,  0.7168236900000000,  0.1723674300000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.1701648700000000,  0.3052715600000000,  0.9352954700000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.1701648700000000,  0.1947284400000000,  0.4352954700000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.1892006000000000,  0.7232278400000000,  0.6039626800000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.9414329500000000,  0.2150309600000000,  0.5621004100000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.4653463000000000,  0.2831763100000000,  0.8276325700000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.6192146600000000,  0.0049342400000000,  0.8065128700000000 ]
  mass: 10.811000
- symbol: O  # 29
  coordinates: [  0.5542190900000000,  0.5986874300000000,  0.6954716700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0883640800000000,  0.7041358599999999,  0.8457456300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0198812300000000,  0.2332693900000000,  0.3688119700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7840186300000000,  0.4518490100000000,  0.3628644400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8706522799999999,  0.6722286500000000,  0.9716776900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8706522799999999,  0.8277713500000000,  0.4716776900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7840186300000000,  0.0481509900000000,  0.8628644400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7940446500000000,  0.2336889000000000,  0.9967139500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3641347900000000,  0.1774184600000000,  0.4142069000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0883640800000000,  0.7958641400000001,  0.3457456300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6733840700000000,  0.1667057500000000,  0.3410979900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2059553500000000,  0.7663111000000000,  0.0032860500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9116359200000000,  0.2958641400000000,  0.1542543700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7940446500000000,  0.2663111000000000,  0.4967139500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1293477200000000,  0.1722286500000000,  0.5283223100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3641347900000000,  0.3225815400000000,  0.9142069000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9801187700000000,  0.7667306100000000,  0.6311880300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3266159300000000,  0.6667057500000000,  0.1589020100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4457809100000000,  0.0986874300000000,  0.8045283300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9116359200000000,  0.2041358600000000,  0.6542543700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6358652100000000,  0.8225815400000001,  0.5857931000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1293477200000000,  0.3277713500000000,  0.0283223100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6358652100000000,  0.6774184599999999,  0.0857931000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6733840700000000,  0.3332942500000000,  0.8410979900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4457809100000000,  0.4013125700000000,  0.3045283300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3589362100000000,  0.1344774000000000,  0.2473554100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2159813700000000,  0.9518490100000000,  0.1371355600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5542190900000000,  0.9013125700000000,  0.1954716700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6410637900000000,  0.8655226000000000,  0.7526445899999999 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3589362100000000,  0.3655226000000000,  0.7473554100000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6410637900000000,  0.6344774000000000,  0.2526445900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0198812300000000,  0.2667306100000000,  0.8688119700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2059553500000000,  0.7336889000000000,  0.5032860500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3266159300000000,  0.8332942500000000,  0.6589020100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9801187700000000,  0.7332693900000000,  0.1311880300000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.2159813700000000,  0.5481509900000000,  0.6371355600000000 ]
  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