Materials id 13791 / BaNaNd(SiO3)3 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-13791-band.png

Phonon DOS

../../_images/mp-13791-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-13791-tprops.png

POSCAR.yaml

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

lattice:
- [     5.6712252699999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.5045086100000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.6121166999999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1427565300000000,  0.9406498700000000,  0.3263762300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6427565300000000,  0.5593501300000000,  0.6736237700000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8572434700000000,  0.4406498700000000,  0.1736237700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3572434700000000,  0.0593501300000000,  0.8263762300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3466842600000000,  0.6850186400000000,  0.8771910600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8466842600000000,  0.8149813600000000,  0.1228089400000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6533157400000000,  0.1850186400000000,  0.6228089400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.1533157400000000,  0.3149813600000000,  0.3771910600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5065112400000000,  0.5032138500000000,  0.0355775800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0065112400000000,  0.9967861500000000,  0.9644224200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4934887600000000,  0.0032138500000000,  0.4644224200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9934887600000000,  0.4967861500000000,  0.5355775800000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.3935981200000000,  0.7766102800000000,  0.4273402700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.8935981200000001,  0.7233897200000000,  0.5726597300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0963063200000000,  0.8212689600000000,  0.7414688000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6064018799999999,  0.2766102800000000,  0.0726597300000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.3725969100000000,  0.8088453700000000,  0.1123057600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8725969099999999,  0.6911546300000000,  0.8876942400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6274030900000001,  0.3088453700000000,  0.3876942400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1274030900000000,  0.1911546300000000,  0.6123057600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0979701600000000,  0.5958013900000000,  0.7186795100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5979701600000000,  0.9041986100000000,  0.2813204900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9020298400000000,  0.0958013900000000,  0.7813204900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4020298400000000,  0.4041986100000000,  0.2186795100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.3593916200000000,  0.3739298800000000,  0.8142422100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8593916200000000,  0.1260701200000000,  0.1857577900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6406083800000000,  0.8739298800000000,  0.6857577900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1406083800000000,  0.6260701200000000,  0.3142422100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9679502200000000,  0.4444201800000000,  0.9303532700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4679502200000000,  0.0555798200000000,  0.0696467300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0320497800000000,  0.9444201800000001,  0.5696467300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5320497800000000,  0.5555798199999999,  0.4303532700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4036936800000000,  0.1787310400000000,  0.2414688000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9036936800000001,  0.3212689600000000,  0.7585312000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5963063199999999,  0.6787310400000000,  0.2585312000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1064018800000000,  0.2233897200000000,  0.9273402700000000 ]
  mass: 15.999400
- symbol: Na # 37
  coordinates: [  0.0710631000000000,  0.2857084100000000,  0.1063433900000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.5710631000000000,  0.2142915900000000,  0.8936566100000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.4289369000000000,  0.7142915900000000,  0.6063433900000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.9289369000000000,  0.7857084100000000,  0.3936566100000000 ]
  mass: 22.989769
- symbol: Si # 41
  coordinates: [  0.1026646600000000,  0.0873400000000000,  0.8781858600000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.6030747500000000,  0.8016397100000000,  0.1872031000000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.8969252500000000,  0.1983602900000000,  0.6872031000000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.1030747500000000,  0.6983602900000000,  0.8127969000000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.4042428300000000,  0.6511724900000000,  0.3572033200000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.9042428300000001,  0.8488275100000000,  0.6427966800000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.5957571699999999,  0.1511724900000000,  0.1427966800000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.0957571700000000,  0.3488275100000000,  0.8572033200000000 ]
  mass: 28.085500
- symbol: Si # 49
  coordinates: [  0.3973353400000000,  0.9126600000000000,  0.3781858600000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.8973353400000000,  0.5873400000000000,  0.6218141400000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.3969252500000000,  0.3016397100000000,  0.3127969000000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.6026646600000000,  0.4126600000000000,  0.1218141400000000 ]
  mass: 28.085500
- symbol: Ba # 53
  coordinates: [  0.1032758300000000,  0.6176631800000000,  0.0785483200000000 ]
  mass: 137.327000
- symbol: Ba # 54
  coordinates: [  0.6032758300000000,  0.8823368200000000,  0.9214516800000000 ]
  mass: 137.327000
- symbol: Ba # 55
  coordinates: [  0.8967241700000000,  0.1176631800000000,  0.4214516800000000 ]
  mass: 137.327000
- symbol: Ba # 56
  coordinates: [  0.3967241700000000,  0.3823368200000000,  0.5785483200000000 ]
  mass: 137.327000
- symbol: Nd # 57
  coordinates: [  0.3831469500000000,  0.0287512900000000,  0.6411610300000000 ]
  mass: 144.242000
- symbol: Nd # 58
  coordinates: [  0.8831469500000000,  0.4712487100000000,  0.3588389700000000 ]
  mass: 144.242000
- symbol: Nd # 59
  coordinates: [  0.6168530500000000,  0.5287512900000000,  0.8588389700000000 ]
  mass: 144.242000
- symbol: Nd # 60
  coordinates: [  0.1168530500000000,  0.9712487100000000,  0.1411610300000000 ]
  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

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.

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