Materials id 558267 / NaLiSiB3HO8 / P2_1/c (14)

Phonon band structure

../../_images/mp-558267-band.png

Phonon DOS

../../_images/mp-558267-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558267-tprops.png

POSCAR.yaml

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

lattice:
- [     6.7463180700000001,     0.0000000000000000,     0.0005457600000000 ] # a
- [     0.0000000000000000,    13.8501457200000004,     0.0000000000000000 ] # b
- [    -4.3419209199999997,     0.0000000000000000,     6.3425551799999997 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.0266559400000000,  0.5087443400000000,  0.7406360800000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.0266559400000000,  0.9912556600000000,  0.2406360800000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.9733440600000000,  0.4912556600000000,  0.2593639200000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.9733440600000000,  0.0087443400000000,  0.7593639200000000 ]
  mass: 22.989769
- symbol: Li # 5
  coordinates: [  0.4557066900000000,  0.8026498399999999,  0.1271707300000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5442933100000000,  0.1973501600000000,  0.8728292700000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.4557066900000000,  0.6973501600000001,  0.6271707300000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.5442933100000000,  0.3026498400000000,  0.3728292700000000 ]
  mass: 6.941000
- symbol: Si # 9
  coordinates: [  0.9484982199999999,  0.7534866000000000,  0.7862864300000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.0515017800000000,  0.2465134000000000,  0.2137135700000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.9484982199999999,  0.7465134000000000,  0.2862864300000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.0515017800000000,  0.2534866000000000,  0.7137135700000000 ]
  mass: 28.085500
- symbol: B  # 13
  coordinates: [  0.5448927000000000,  0.4949072800000000,  0.7909315300000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.2251310900000000,  0.8479602899999999,  0.6769700200000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.4551073000000000,  0.9949072799999999,  0.7090684700000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3260178700000000,  0.1491463300000000,  0.0871718500000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.4551073000000000,  0.5050927200000001,  0.2090684700000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.7748689100000000,  0.3479602900000000,  0.8230299800000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.6739821300000000,  0.6491463300000000,  0.4128281500000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.5448927000000000,  0.0050927200000000,  0.2909315300000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.7748689100000000,  0.1520397100000000,  0.3230299800000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.6739821300000000,  0.8508536700000000,  0.9128281499999999 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.3260178700000000,  0.3508536700000000,  0.5871718500000001 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.2251310900000000,  0.6520397100000001,  0.1769700200000000 ]
  mass: 10.811000
- symbol: H  # 25
  coordinates: [  0.7082744300000000,  0.6151695700000001,  0.9548791400000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.2917255700000000,  0.1151695700000000,  0.5451208600000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.2917255700000000,  0.3848304300000000,  0.0451208600000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.7082744300000000,  0.8848304299999999,  0.4548791400000000 ]
  mass: 1.007940
- symbol: O  # 29
  coordinates: [  0.2834621100000000,  0.2139422200000000,  0.2147480300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8190904700000000,  0.2247331600000000,  0.4817687600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.9829557600000000,  0.3473272100000000,  0.8028329800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3248419400000000,  0.4545705900000000,  0.6468077100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6751580600000000,  0.5454294100000000,  0.3531922900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1809095300000000,  0.7752668400000000,  0.5182312400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5464571300000000,  0.5919301400000000,  0.8391739800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5550145500000000,  0.3273155000000000,  0.6218536400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4535428700000000,  0.4080698600000000,  0.1608260200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1313225700000000,  0.1579328500000000,  0.8632540399999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.0170442400000000,  0.8473272100000000,  0.6971670200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7165378900000000,  0.7860577800000000,  0.7852519700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8686774300000000,  0.6579328500000000,  0.6367459600000001 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2401070600000000,  0.9466522200000000,  0.6082624900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1313225700000000,  0.3420671500000000,  0.3632540400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0170442400000000,  0.6526727900000000,  0.1971670200000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4449854500000000,  0.6726845000000000,  0.3781463600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.2401070600000000,  0.5533477800000000,  0.1082624900000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3248419400000000,  0.0454294100000000,  0.1468077100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9829557600000000,  0.1526727900000000,  0.3028329800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6751580600000000,  0.9545705900000000,  0.8531922900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8686774300000000,  0.8420671500000000,  0.1367459600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7165378900000000,  0.7139422200000000,  0.2852519700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5550145500000000,  0.1726845000000000,  0.1218536400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8190904700000000,  0.2752668400000000,  0.9817687600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2834621100000000,  0.2860577800000000,  0.7147480300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7598929400000000,  0.4466522200000000,  0.8917375100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.4535428700000000,  0.0919301400000000,  0.6608260200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1809095300000000,  0.7247331600000000,  0.0182312400000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4449854500000000,  0.8273155000000000,  0.8781463600000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7598929400000000,  0.0533477800000000,  0.3917375100000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5464571300000000,  0.9080698600000000,  0.3391739800000000 ]
  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

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