Materials id 12160 / Li6Ho(BO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-12160-band.png

Phonon DOS

../../_images/mp-12160-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-12160-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1326780899999997,     0.0000000000000000,     0.0123198600000000 ] # a
- [     0.0000000000000000,    16.2812327600000017,     0.0000000000000000 ] # b
- [    -1.7352036099999999,     0.0000000000000000,     6.3602258000000003 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5436504100000000,  0.9697716900000000,  0.6703334800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.4563495900000000,  0.4697716900000000,  0.8296665200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.4563495900000000,  0.0302283100000000,  0.3296665200000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.5436504100000000,  0.5302283100000000,  0.1703334800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.4388627100000000,  0.7947761200000000,  0.9560438400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5611372900000000,  0.2947761200000000,  0.5439561600000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5611372900000000,  0.2052238800000000,  0.0439561600000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4388627100000000,  0.7052238800000000,  0.4560438400000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.1343823200000000,  0.0539632800000000,  0.5862964200000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.8656176799999999,  0.5539632799999999,  0.9137035800000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.8656176799999999,  0.9460367200000001,  0.4137035800000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.1343823200000000,  0.4460367200000000,  0.0862964200000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.7168518300000000,  0.7938584200000000,  0.3659203800000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.2831481700000000,  0.2938584200000000,  0.1340796200000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.2831481700000000,  0.2061415800000000,  0.6340796200000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.7168518300000000,  0.7061415800000000,  0.8659203800000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.3060228400000000,  0.9652220600000000,  0.9442855300000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.6939771600000000,  0.4652220600000000,  0.5557144700000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6939771600000000,  0.0347779400000000,  0.0557144700000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.3060228400000000,  0.5347779400000000,  0.4442855300000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.0720430900000000,  0.0044276200000000,  0.1774801900000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.9279569100000000,  0.5044276200000000,  0.3225198100000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.9279569100000000,  0.9955723800000000,  0.8225198100000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.0720430900000000,  0.4955723800000000,  0.6774801900000000 ]
  mass: 6.941000
- symbol: B  # 25
  coordinates: [  0.2845725200000000,  0.1214311200000000,  0.9973719599999999 ]
  mass: 10.811000
- symbol: B  # 26
  coordinates: [  0.7154274800000000,  0.6214311200000000,  0.5026280400000001 ]
  mass: 10.811000
- symbol: B  # 27
  coordinates: [  0.7154274800000000,  0.8785688800000000,  0.0026280400000000 ]
  mass: 10.811000
- symbol: B  # 28
  coordinates: [  0.2845725200000000,  0.3785688800000000,  0.4973719600000000 ]
  mass: 10.811000
- symbol: B  # 29
  coordinates: [  0.0866546600000000,  0.8642774100000000,  0.6621210300000000 ]
  mass: 10.811000
- symbol: B  # 30
  coordinates: [  0.9133453400000000,  0.3642774100000000,  0.8378789700000000 ]
  mass: 10.811000
- symbol: B  # 31
  coordinates: [  0.9133453400000000,  0.1357225900000000,  0.3378789700000000 ]
  mass: 10.811000
- symbol: B  # 32
  coordinates: [  0.0866546600000000,  0.6357225900000000,  0.1621210300000000 ]
  mass: 10.811000
- symbol: B  # 33
  coordinates: [  0.4405875300000000,  0.6157211400000000,  0.8099445900000000 ]
  mass: 10.811000
- symbol: B  # 34
  coordinates: [  0.5594124700000001,  0.1157211400000000,  0.6900554100000000 ]
  mass: 10.811000
- symbol: B  # 35
  coordinates: [  0.5594124700000001,  0.3842788600000000,  0.1900554100000000 ]
  mass: 10.811000
- symbol: B  # 36
  coordinates: [  0.4405875300000000,  0.8842788600000000,  0.3099445900000000 ]
  mass: 10.811000
- symbol: O  # 37
  coordinates: [  0.1163582500000000,  0.0744604500000000,  0.9567961900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8836417500000000,  0.5744604500000000,  0.5432038100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8836417500000000,  0.9255395500000000,  0.0432038100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1163582500000000,  0.4255395500000000,  0.4567961900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2578428500000000,  0.2037645300000000,  0.9396450900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7421571500000000,  0.7037645300000001,  0.5603549100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7421571500000000,  0.7962354699999999,  0.0603549100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2578428500000000,  0.2962354700000000,  0.4396450900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4637544400000000,  0.0884744200000000,  0.0842162800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5362455600000000,  0.5884744200000001,  0.4157837200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5362455600000000,  0.9115255799999999,  0.9157837200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4637544400000000,  0.4115255800000000,  0.5842162800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0912821100000000,  0.9475076700000000,  0.6754004500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9087178900000000,  0.4475076700000000,  0.8245995500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9087178900000000,  0.0524923300000000,  0.3245995500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0912821100000000,  0.5524923300000000,  0.1754004500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0096089500000000,  0.6748868000000000,  0.9707633300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9903910500000001,  0.1748868000000000,  0.5292366700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.9903910500000001,  0.3251132000000000,  0.0292366700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0096089500000000,  0.8251132000000000,  0.4707633300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1482651300000000,  0.8141477100000000,  0.8367542200000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.8517348700000000,  0.3141477100000000,  0.6632457800000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8517348700000000,  0.1858522900000000,  0.1632457800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1482651300000000,  0.6858522900000000,  0.3367542200000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6087906199999999,  0.5789249600000000,  0.9242490100000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.3912093800000000,  0.0789249600000000,  0.5757509900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.3912093800000000,  0.4210750400000000,  0.0757509900000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6087906199999999,  0.9210750400000000,  0.4242490100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4217417500000000,  0.6994067700000000,  0.7699135700000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.5782582500000000,  0.1994067700000000,  0.7300864300000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.5782582500000000,  0.3005932300000000,  0.2300864300000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.4217417500000000,  0.8005932300000000,  0.2699135700000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.2756415900000000,  0.5686778100000000,  0.7285066300000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.7243584100000000,  0.0686778100000000,  0.7714933700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.7243584100000000,  0.4313221900000000,  0.2714933700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2756415900000000,  0.9313221900000000,  0.2285066300000000 ]
  mass: 15.999400
- symbol: Ho # 73
  coordinates: [  0.0813614500000000,  0.6903713500000001,  0.6530592800000000 ]
  mass: 164.930320
- symbol: Ho # 74
  coordinates: [  0.9186385500000001,  0.1903713500000000,  0.8469407200000000 ]
  mass: 164.930320
- symbol: Ho # 75
  coordinates: [  0.9186385500000001,  0.3096286500000000,  0.3469407200000000 ]
  mass: 164.930320
- symbol: Ho # 76
  coordinates: [  0.0813614500000000,  0.8096286499999999,  0.1530592800000000 ]
  mass: 164.930320
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

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