Materials id 15362 / Li3Nd2(BO3)3 / P2_1/c (14)

Phonon band structure

../../_images/mp-15362-band.png

Phonon DOS

../../_images/mp-15362-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15362-tprops.png

POSCAR.yaml

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

lattice:
- [     5.7131954599999997,     0.0000000000000000,    -0.0035613600000000 ] # a
- [     0.0000000000000000,    14.0990569400000005,     0.0000000000000000 ] # b
- [    -3.6154408099999999,     0.0000000000000000,     8.5523590499999997 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.5766630100000000,  0.3347009600000000,  0.5056032800000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0484421800000000,  0.1118544000000000,  0.2087075200000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.9515578200000000,  0.6118544000000000,  0.2912924800000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.9515578200000000,  0.8881456000000000,  0.7912924800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0484421800000000,  0.3881456000000000,  0.7087075200000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5766630100000000,  0.1652990400000000,  0.0056032800000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.4233369900000000,  0.6652990400000000,  0.4943967200000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.4233369900000000,  0.8347009600000000,  0.9943967200000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.4145711700000000,  0.2843794600000000,  0.7087284800000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.5854288300000000,  0.7843794600000000,  0.7912715200000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.5854288300000000,  0.7156205400000000,  0.2912715200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.4145711700000000,  0.2156205400000000,  0.2087284800000000 ]
  mass: 6.941000
- symbol: B  # 13
  coordinates: [  0.7376374700000000,  0.9849515300000000,  0.9869184500000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.8863235400000000,  0.1766449600000000,  0.4812668700000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1136764600000000,  0.6766449600000000,  0.0187331300000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.1136764600000000,  0.8233550400000000,  0.5187331300000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.8863235400000000,  0.3233550400000000,  0.9812668700000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.2623625300000000,  0.4849515300000000,  0.5130815500000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.7376374700000000,  0.5150484700000000,  0.4869184500000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.2623625300000000,  0.0150484700000000,  0.0130815500000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.3839406200000000,  0.1629242300000000,  0.4725376000000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.6160593800000000,  0.6629242300000000,  0.0274624000000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.6160593800000000,  0.8370757700000000,  0.5274624000000000 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.3839406200000000,  0.3370757700000000,  0.9725376000000000 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.3078403200000000,  0.1033183100000000,  0.0815108100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8445312000000000,  0.5074612600000000,  0.6481798500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8445312000000000,  0.9925387400000000,  0.1481798500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1554688000000000,  0.4925387400000000,  0.3518201500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3078403200000000,  0.3966816900000000,  0.5815108100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1554688000000000,  0.0074612600000000,  0.8518201500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6921596800000001,  0.8966816900000000,  0.9184891900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6921596800000001,  0.6033183100000000,  0.4184891900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4954106500000000,  0.1675269500000000,  0.6338810300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5045893500000000,  0.6675269500000000,  0.8661189700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5045893500000000,  0.8324730500000000,  0.3661189700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4954106500000000,  0.3324730500000000,  0.1338810300000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3335119500000000,  0.0734638900000000,  0.4063614400000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6664880500000000,  0.5734638900000000,  0.0936385600000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6664880500000000,  0.9265361100000000,  0.5936385600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3335119500000000,  0.4265361100000000,  0.9063614400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3187669000000000,  0.2427074500000000,  0.3797305000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6812331000000000,  0.7427074500000000,  0.1202695000000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6812331000000000,  0.7572925500000000,  0.6202695000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3187669000000000,  0.2572925500000000,  0.8797305000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9552575200000000,  0.0938206700000000,  0.5685383300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0447424800000000,  0.5938206700000001,  0.9314616700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0447424800000000,  0.9061793299999999,  0.4314616700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9552575200000000,  0.4061793300000000,  0.0685383300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9084983700000000,  0.2626049900000000,  0.5554373300000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0915016300000000,  0.7626049900000000,  0.9445626700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0915016300000000,  0.7373950100000000,  0.4445626700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.6777883099999999,  0.4344907700000000,  0.3946019200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7865769600000000,  0.1693093100000000,  0.3195681700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2134230400000000,  0.6693093100000000,  0.1804318300000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.2134230400000000,  0.8306906900000000,  0.6804318300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7865769600000000,  0.3306906900000000,  0.8195681700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6777883099999999,  0.0655092300000000,  0.8946019200000001 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3222116900000000,  0.5655092300000000,  0.6053980799999999 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3222116900000000,  0.9344907700000000,  0.1053980800000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9084983700000000,  0.2373950100000000,  0.0554373300000000 ]
  mass: 15.999400
- symbol: Nd # 61
  coordinates: [  0.3472637200000000,  0.4974388100000000,  0.1592800600000000 ]
  mass: 144.242000
- symbol: Nd # 62
  coordinates: [  0.6527362799999999,  0.9974388100000000,  0.3407199400000000 ]
  mass: 144.242000
- symbol: Nd # 63
  coordinates: [  0.6527362799999999,  0.5025611900000000,  0.8407199400000001 ]
  mass: 144.242000
- symbol: Nd # 64
  coordinates: [  0.3472637200000000,  0.0025611900000000,  0.6592800599999999 ]
  mass: 144.242000
- symbol: Nd # 65
  coordinates: [  0.9417369900000000,  0.3360874500000000,  0.3075774300000000 ]
  mass: 144.242000
- symbol: Nd # 66
  coordinates: [  0.0582630100000000,  0.8360874500000000,  0.1924225700000000 ]
  mass: 144.242000
- symbol: Nd # 67
  coordinates: [  0.0582630100000000,  0.6639125500000000,  0.6924225700000000 ]
  mass: 144.242000
- symbol: Nd # 68
  coordinates: [  0.9417369900000000,  0.1639125500000000,  0.8075774300000000 ]
  mass: 144.242000
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

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