Materials id 5733 / CaSiO3 / bdt

Phonon band structure

../../_images/mp-5733-band.png

Phonon DOS

../../_images/mp-5733-dos.png

Thermal properties at constant volume

../../_images/mp-5733-tprops.png

POSCAR.yaml

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

lattice:
- [     7.0691275500000001,     0.0000000000000000,     0.0088341000000000 ] # a
- [     0.0000000000000000,     7.3155319199999997,     0.0000000000000000 ] # b
- [    -1.5167974300000000,     0.0000000000000000,    15.3069832600000009 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0904422300000000,  0.0567018500000000,  0.6353940400000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9095577700000000,  0.5567018500000001,  0.8646059600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9095577700000000,  0.9432981499999999,  0.3646059600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0904422300000000,  0.4432981500000000,  0.1353940400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0917130700000000,  0.6959386800000000,  0.6350003500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9082869300000000,  0.1959386800000000,  0.8649996500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9082869300000000,  0.3040613200000000,  0.3649996500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0917130700000000,  0.8040613200000000,  0.1350003500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2302709400000000,  0.3758658000000000,  0.6104522200000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7697290600000000,  0.8758658000000000,  0.8895477800000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7697290600000000,  0.6241342000000000,  0.3895477800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2302709400000000,  0.1241342000000000,  0.1104522200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8278821300000000,  0.8745505600000000,  0.7013210900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1721178700000000,  0.3745505600000000,  0.7986789100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2025034400000000,  0.8762251900000000,  0.7862672100000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1721178700000000,  0.1254494400000000,  0.2986789100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2638969700000000,  0.6279938900000001,  0.4884955700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7361030300000000,  0.1279938900000000,  0.0115044300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7361030300000000,  0.3720061100000000,  0.5115044300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.2638969700000000,  0.8720061099999999,  0.9884955700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2672950300000000,  0.1218263000000000,  0.4894445700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7327049700000000,  0.6218263000000001,  0.0105554300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.7327049700000000,  0.8781736999999999,  0.5105554300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2672950300000000,  0.3781737000000000,  0.9894445700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4659207500000000,  0.3898439900000000,  0.1527829500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5340792500000000,  0.8898439900000000,  0.3472170500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5340792500000000,  0.6101560100000000,  0.8472170500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4659207500000000,  0.1101560100000000,  0.6527829500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4670079300000000,  0.8582801000000000,  0.1511491200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5329920700000000,  0.3582801000000000,  0.3488508800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5329920700000000,  0.1417199000000000,  0.8488508800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4670079300000000,  0.6417199000000000,  0.6511491200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2025034400000000,  0.6237748100000000,  0.2862672100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7974965600000000,  0.1237748100000000,  0.2137327900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7974965600000000,  0.3762251900000000,  0.7137327900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8278821300000000,  0.6254494400000000,  0.2013210900000000 ]
  mass: 15.999400
- symbol: Si # 37
  coordinates: [  0.0562694900000000,  0.8762021500000000,  0.6987589400000001 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.9437305100000000,  0.3762021500000000,  0.8012410599999999 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.9437305100000000,  0.1237978500000000,  0.3012410600000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.0562694900000000,  0.6237978500000000,  0.1987589400000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.2704986800000000,  0.5935737300000000,  0.5918382000000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.7295013200000000,  0.0935737300000000,  0.9081618000000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.7295013200000000,  0.4064262700000000,  0.4081618000000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.2704986800000000,  0.9064262700000000,  0.0918382000000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.2704874700000000,  0.1573494200000000,  0.5920882900000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.7295125300000000,  0.6573494200000000,  0.9079117100000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.7295125300000000,  0.8426505800000000,  0.4079117100000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.2704874700000000,  0.3426505800000000,  0.0920882900000000 ]
  mass: 28.085500
- symbol: Ca # 49
  coordinates: [  0.5295305800000000,  0.8754890200000000,  0.7533030900000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.4704694200000000,  0.3754890200000000,  0.7466969100000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.4704694200000000,  0.1245109800000000,  0.2466969100000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.5295305800000000,  0.6245109800000000,  0.2533030900000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.7622851100000000,  0.6225345000000000,  0.6024622200000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.2377148900000000,  0.1225345000000000,  0.8975377800000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.2377148900000000,  0.3774655000000000,  0.3975377800000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.7622851100000000,  0.8774655000000000,  0.1024622200000000 ]
  mass: 40.078000
- symbol: Ca # 57
  coordinates: [  0.7592746900000000,  0.1261731500000000,  0.6004010700000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.2407253100000000,  0.6261731500000000,  0.8995989300000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.2407253100000000,  0.8738268500000000,  0.3995989300000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.7592746900000000,  0.3738268500000000,  0.1004010700000000 ]
  mass: 40.078000
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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