Materials id 558455 / Na4Li5(BO3)3 / C2/c (15)

Phonon band structure

../../_images/mp-558455-band.png

Phonon DOS

../../_images/mp-558455-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558455-tprops.png

POSCAR.yaml

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

lattice:
- [    12.3939300800000005,     0.0000000000000000,    -0.0194173900000000 ] # a
- [     0.0000000000000000,     7.3086937199999999,     0.0000000000000000 ] # b
- [    -2.9209297099999998,     0.0000000000000000,     9.3017370899999996 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.3782248000000000,  0.2576048800000000,  0.4846604700000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.7210336200000000,  0.9451199500000000,  0.7852661200000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.2789663800000000,  0.9451199500000000,  0.7147338800000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.6217752000000000,  0.2576048800000000,  0.0153395300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.7210336200000000,  0.0548800500000000,  0.2852661200000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.2789663800000000,  0.0548800500000000,  0.2147338800000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3782248000000000,  0.7423951200000000,  0.9846604700000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6217752000000000,  0.7423951200000000,  0.5153395300000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.8782248000000000,  0.7576048800000000,  0.4846604700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.2210336200000000,  0.4451199500000000,  0.7852661200000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.7789663800000000,  0.4451199500000000,  0.7147338800000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.1217752000000000,  0.7576048800000000,  0.0153395300000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.2210336200000000,  0.5548800500000000,  0.2852661200000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.7789663800000000,  0.5548800500000000,  0.2147338800000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8782248000000000,  0.2423951200000000,  0.9846604700000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1217752000000000,  0.2423951200000000,  0.5153395300000000 ]
  mass: 22.989769
- symbol: Li # 17
  coordinates: [  0.9545130500000000,  0.9685400500000000,  0.8603137900000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.5000000000000000,  0.7770934200000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.4072034500000000,  0.1109786100000000,  0.9885510900000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.0454869500000000,  0.9685400500000000,  0.6396862100000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.5927965500000000,  0.1109786100000000,  0.5114489100000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.5000000000000000,  0.2229065800000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.9545130500000000,  0.0314599500000000,  0.3603137900000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.4072034500000000,  0.8890213900000000,  0.4885510900000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.5927965500000000,  0.8890213900000000,  0.0114489100000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.0454869500000000,  0.0314599500000000,  0.1396862100000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.4545130500000000,  0.4685400500000000,  0.8603137900000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.0000000000000000,  0.2770934200000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.9072034500000000,  0.6109786100000000,  0.9885510900000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.5454869500000000,  0.4685400500000000,  0.6396862100000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.0927965500000000,  0.6109786100000000,  0.5114489100000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.0000000000000000,  0.7229065800000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.4545130500000000,  0.5314599500000000,  0.3603137900000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.9072034500000000,  0.3890213900000000,  0.4885510900000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.0927965500000000,  0.3890213900000000,  0.0114489100000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.5454869500000000,  0.5314599500000000,  0.1396862100000000 ]
  mass: 6.941000
- symbol: B  # 37
  coordinates: [  0.5000000000000000,  0.1042187700000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.5000000000000000,  0.8957812300000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.8325609600000000,  0.0845588000000000,  0.5962874500000001 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.8325609600000000,  0.9154412000000000,  0.0962874500000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1674390400000000,  0.0845588000000000,  0.9037125499999999 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.1674390400000000,  0.9154412000000000,  0.4037125500000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.0000000000000000,  0.6042187700000000,  0.7500000000000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.0000000000000000,  0.3957812300000000,  0.2500000000000000 ]
  mass: 10.811000
- symbol: B  # 45
  coordinates: [  0.3325609600000000,  0.5845588000000000,  0.5962874500000001 ]
  mass: 10.811000
- symbol: B  # 46
  coordinates: [  0.3325609600000000,  0.4154412000000000,  0.0962874500000000 ]
  mass: 10.811000
- symbol: B  # 47
  coordinates: [  0.6674390400000000,  0.5845588000000000,  0.9037125499999999 ]
  mass: 10.811000
- symbol: B  # 48
  coordinates: [  0.6674390400000000,  0.4154412000000000,  0.4037125500000000 ]
  mass: 10.811000
- symbol: O  # 49
  coordinates: [  0.5872603000000000,  0.3795670400000000,  0.4759028400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.4127397000000000,  0.3795670400000000,  0.0240971600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4724906500000000,  0.0046525000000000,  0.8556316800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8543902400000000,  0.8540070800000000,  0.2375229300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4127397000000000,  0.6204329600000000,  0.5240971600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8543902400000000,  0.1459929200000000,  0.7375229300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2637916300000000,  0.0138836400000000,  0.4712879400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7362083699999999,  0.0138836400000000,  0.0287120600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5000000000000000,  0.2928008300000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5275093500000000,  0.0046525000000000,  0.6443683200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5872603000000000,  0.6204329600000000,  0.9759028400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4724906500000000,  0.9953475000000001,  0.3556316800000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.5275093500000000,  0.9953475000000001,  0.1443683200000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5000000000000000,  0.7071991700000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.1456097600000000,  0.1459929200000000,  0.7624770700000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1456097600000000,  0.8540070800000000,  0.2624770700000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2637916300000000,  0.9861163600000000,  0.9712879400000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7362083699999999,  0.9861163600000000,  0.5287120600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0872603000000000,  0.8795670400000000,  0.4759028400000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.9127397000000000,  0.8795670400000000,  0.0240971600000000 ]
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  coordinates: [  0.9724906500000000,  0.5046524999999999,  0.8556316800000000 ]
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  coordinates: [  0.3543902400000000,  0.3540070800000000,  0.2375229300000000 ]
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  coordinates: [  0.9127397000000000,  0.1204329600000000,  0.5240971600000000 ]
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- symbol: O  # 72
  coordinates: [  0.3543902400000000,  0.6459929200000000,  0.7375229300000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.7637916300000001,  0.5138836400000000,  0.4712879400000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.2362083700000000,  0.5138836400000000,  0.0287120600000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.0000000000000000,  0.7928008300000000,  0.7500000000000000 ]
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- symbol: O  # 76
  coordinates: [  0.0275093500000000,  0.5046524999999999,  0.6443683200000000 ]
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- symbol: O  # 77
  coordinates: [  0.0872603000000000,  0.1204329600000000,  0.9759028400000000 ]
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- symbol: O  # 78
  coordinates: [  0.9724906500000000,  0.4953475000000000,  0.3556316800000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.0275093500000000,  0.4953475000000000,  0.1443683200000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.0000000000000000,  0.2071991700000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.6456097600000000,  0.6459929200000000,  0.7624770700000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.6456097600000000,  0.3540070800000000,  0.2624770700000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.7637916300000001,  0.4861163600000000,  0.9712879400000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.2362083700000000,  0.4861163600000000,  0.5287120600000000 ]
  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
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84

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