Materials id 5990 / CsLi(B3O5)2 / bdt

Phonon band structure

../../_images/mp-5990-band.png

Phonon DOS

../../_images/mp-5990-dos.png

Thermal properties at constant volume

../../_images/mp-5990-tprops.png

POSCAR.yaml

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

lattice:
- [    10.4296962299999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.4296962299999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.0045067000000003 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: B  # 5
  coordinates: [  0.8507562300000000,  0.2361927200000000,  0.4411265900000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.3507562300000000,  0.7638072800000000,  0.3088734100000000 ]
  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.6492437700000000,  0.2638072800000000,  0.9411265900000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.2361927200000000,  0.1492437700000000,  0.5588734100000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.6492437700000000,  0.2361927200000000,  0.3088734100000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.2638072800000000,  0.3507562300000000,  0.0588734100000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.2500000000000000,  0.9740879800000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.0259120200000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.4740879800000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2500000000000000,  0.5259120200000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.2638072800000000,  0.1492437700000000,  0.1911265900000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.7361927200000000,  0.8507562300000000,  0.1911265900000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.3507562300000000,  0.7361927200000000,  0.9411265900000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.8507562300000000,  0.2638072800000000,  0.8088734100000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.1492437700000000,  0.7638072800000000,  0.4411265900000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.7361927200000000,  0.6492437700000000,  0.0588734100000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.1492437700000000,  0.7361927200000000,  0.8088734100000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.7638072800000000,  0.8507562300000000,  0.5588734100000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.7500000000000000,  0.4740879800000000,  0.8750000000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.5259120200000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 10.811000
- symbol: B  # 25
  coordinates: [  0.9740879800000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.7500000000000000,  0.0259120200000000,  0.3750000000000000 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.7638072800000000,  0.6492437700000000,  0.6911265900000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.2361927200000000,  0.3507562300000000,  0.6911265900000000 ]
  mass: 10.811000
- symbol: O  # 29
  coordinates: [  0.1940935200000000,  0.0557015500000000,  0.2580526100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.3946038700000000,  0.3547780700000000,  0.0663887600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3547780700000000,  0.6053961300000000,  0.9336112400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1452219300000000,  0.8946038700000000,  0.4336112400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3547780700000000,  0.8946038700000000,  0.3163887600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6452219300000001,  0.1053961300000000,  0.3163887600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6053961300000000,  0.8547780699999999,  0.1836112400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3946038700000000,  0.1452219300000000,  0.1836112400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5557015500000000,  0.3059064800000000,  0.2419473900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9442984500000000,  0.1940935200000000,  0.7419473900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5557015500000000,  0.1940935200000000,  0.0080526100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3059064800000000,  0.0557015500000000,  0.4919473900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1940935200000000,  0.4442984500000000,  0.9919473900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9442984500000000,  0.3059064800000000,  0.5080526100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7500000000000000,  0.1961558700000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3038441300000000,  0.2500000000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.1961558700000000,  0.2500000000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7500000000000000,  0.3038441300000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1053961300000000,  0.1452219300000000,  0.5663887600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3059064800000000,  0.4442984500000000,  0.7580526100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6940935200000000,  0.5557015500000000,  0.7580526100000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8946038700000000,  0.8547780699999999,  0.5663887600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8547780699999999,  0.1053961300000000,  0.4336112400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6452219300000001,  0.3946038700000000,  0.9336112400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8547780699999999,  0.3946038700000000,  0.8163887600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1452219300000000,  0.6053961300000000,  0.8163887600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1053961300000000,  0.3547780700000000,  0.6836112400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8946038700000000,  0.6452219300000001,  0.6836112400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0557015500000000,  0.8059064800000000,  0.7419473900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4442984500000000,  0.6940935200000000,  0.2419473900000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0557015500000000,  0.6940935200000000,  0.5080526100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8059064800000000,  0.5557015500000000,  0.9919473900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6940935200000000,  0.9442984500000000,  0.4919473900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4442984500000000,  0.8059064800000000,  0.0080526100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2500000000000000,  0.6961558700000000,  0.3750000000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.8038441300000000,  0.7500000000000000,  0.1250000000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6961558700000000,  0.7500000000000000,  0.6250000000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.2500000000000000,  0.8038441300000000,  0.8750000000000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6053961300000000,  0.6452219300000001,  0.0663887600000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.8059064800000000,  0.9442984500000000,  0.2580526100000000 ]
  mass: 15.999400
- symbol: Cs # 69
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 71
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 72
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 132.905452
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