Materials id 23626 / RbLi2(IO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-23626-band.png

Phonon DOS

../../_images/mp-23626-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23626-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1869952399999999,     0.0000000000000000,     0.0576042200000000 ] # a
- [     0.0000000000000000,    10.9789795600000009,     0.0000000000000000 ] # b
- [    -3.9202351599999998,     0.0000000000000000,    10.4207664700000002 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.3731128300000000,  0.7834889800000000,  0.1376662800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.6268871700000000,  0.2834889800000000,  0.3623337200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6268871700000000,  0.2165110200000000,  0.8623337200000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.3731128300000000,  0.7165110200000000,  0.6376662800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.9828771700000000,  0.7901110900000000,  0.1529691800000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.0171228300000000,  0.2901110900000000,  0.3470308200000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.0171228300000000,  0.2098889100000000,  0.8470308200000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.9828771700000000,  0.7098889100000000,  0.6529691800000000 ]
  mass: 6.941000
- symbol: O  # 9
  coordinates: [  0.8646868900000000,  0.9237305000000000,  0.4200375200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1353131100000000,  0.4237305000000000,  0.0799624800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1353131100000000,  0.0762695000000000,  0.5799624799999999 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.8646868900000000,  0.5762695000000000,  0.9200375200000001 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8584174500000000,  0.2047110800000000,  0.4071492800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1415825500000000,  0.7047110800000000,  0.0928507200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0206072800000000,  0.7398642400000000,  0.3303401900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1415825500000000,  0.7952889200000000,  0.5928507200000001 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0546592000000000,  0.5402346900000000,  0.6882350699999999 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9453408000000000,  0.0402346900000000,  0.8117649300000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9453408000000000,  0.4597653100000000,  0.3117649300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0546592000000000,  0.9597653100000000,  0.1882350700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3563975000000000,  0.5411240500000000,  0.6238162500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6436025000000000,  0.0411240500000000,  0.8761837500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6436025000000000,  0.4588759500000000,  0.3761837500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3563975000000000,  0.9588759500000000,  0.1238162500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3607839900000000,  0.4545420400000000,  0.8583496200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6392160099999999,  0.9545420400000000,  0.6416503800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6392160099999999,  0.5454579600000000,  0.1416503800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3607839900000000,  0.0454579600000000,  0.3583496200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7399975600000001,  0.7102180900000000,  0.5505360400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2600024400000000,  0.2102180900000000,  0.9494639600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2600024400000000,  0.2897819100000000,  0.4494639600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7399975600000001,  0.7897819100000000,  0.0505360400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5412844500000000,  0.7657652600000000,  0.7990762900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4587155500000000,  0.2657652600000000,  0.7009237100000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4587155500000000,  0.2342347400000000,  0.2009237100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5412844500000000,  0.7342347400000000,  0.2990762900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3932973900000000,  0.7251372000000000,  0.9800018800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6067026100000000,  0.2251372000000000,  0.5199981200000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6067026100000000,  0.2748628000000000,  0.0199981200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3932973900000000,  0.7748628000000000,  0.4800018800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0206072800000000,  0.7601357600000000,  0.8303401900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9793927200000000,  0.2601357600000000,  0.6696598100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9793927200000000,  0.2398642400000000,  0.1696598100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8584174500000000,  0.2952889200000000,  0.9071492799999999 ]
  mass: 15.999400
- symbol: Rb # 45
  coordinates: [  0.2877495100000000,  0.5432380100000000,  0.3391336800000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.7122504900000000,  0.0432380100000000,  0.1608663200000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.7122504900000000,  0.4567619900000000,  0.6608663200000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.2877495100000000,  0.9567619900000000,  0.8391336800000000 ]
  mass: 85.467800
- symbol: I  # 49
  coordinates: [  0.0869184900000000,  0.8710540000000000,  0.4376023700000000 ]
  mass: 126.904470
- symbol: I  # 50
  coordinates: [  0.9130815100000000,  0.3710540000000000,  0.0623976300000000 ]
  mass: 126.904470
- symbol: I  # 51
  coordinates: [  0.9130815100000000,  0.1289460000000000,  0.5623976300000000 ]
  mass: 126.904470
- symbol: I  # 52
  coordinates: [  0.0869184900000000,  0.6289460000000000,  0.9376023700000000 ]
  mass: 126.904470
- symbol: I  # 53
  coordinates: [  0.5908619700000000,  0.8215600000000000,  0.4498660600000000 ]
  mass: 126.904470
- symbol: I  # 54
  coordinates: [  0.4091380300000000,  0.3215600000000000,  0.0501339400000000 ]
  mass: 126.904470
- symbol: I  # 55
  coordinates: [  0.4091380300000000,  0.1784400000000000,  0.5501339400000000 ]
  mass: 126.904470
- symbol: I  # 56
  coordinates: [  0.5908619700000000,  0.6784400000000000,  0.9498660600000000 ]
  mass: 126.904470
- symbol: I  # 57
  coordinates: [  0.7674626700000000,  0.5617727100000000,  0.3124197300000000 ]
  mass: 126.904470
- symbol: I  # 58
  coordinates: [  0.2325373300000000,  0.0617727100000000,  0.1875802700000000 ]
  mass: 126.904470
- symbol: I  # 59
  coordinates: [  0.2325373300000000,  0.4382272900000000,  0.6875802700000000 ]
  mass: 126.904470
- symbol: I  # 60
  coordinates: [  0.7674626700000000,  0.9382272900000000,  0.8124197300000000 ]
  mass: 126.904470
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