Materials id 4350 / La2(SeO3)3 / bdt

Phonon band structure

../../_images/mp-4350-band.png

Phonon DOS

../../_images/mp-4350-dos.png

Thermal properties at constant volume

../../_images/mp-4350-tprops.png

POSCAR.yaml

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

lattice:
- [     8.4303785999999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.1768202500000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.0445979300000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.9434947600000000,  0.8457830200000001,  0.7405092900000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5565052400000000,  0.1542169800000000,  0.2405092900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4434947600000000,  0.6542169799999999,  0.7594907100000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0565052400000000,  0.3457830200000000,  0.2594907100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0565052400000000,  0.1542169800000000,  0.2594907100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4434947600000000,  0.8457830200000001,  0.7594907100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5565052400000000,  0.3457830200000000,  0.2405092900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9434947600000000,  0.6542169799999999,  0.7405092900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.8418345500000000,  0.2500000000000000,  0.4367144900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.6581654500000000,  0.7500000000000000,  0.9367144900000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3418345500000000,  0.2500000000000000,  0.0632855100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1581654500000000,  0.7500000000000000,  0.5632855100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8830695700000000,  0.9263430000000000,  0.0858148800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6169304300000000,  0.0736570000000000,  0.5858148800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3830695700000000,  0.5736570000000000,  0.4141851200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.1169304300000000,  0.4263430000000000,  0.9141851200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.2040205300000000,  0.5998980900000001,  0.0332793600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2959794700000000,  0.4001019100000000,  0.5332793600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7040205300000000,  0.9001019099999999,  0.4667206400000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7959794700000000,  0.0998980900000000,  0.9667206400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7959794700000000,  0.4001019100000000,  0.9667206400000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7040205300000000,  0.5998980900000001,  0.4667206400000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2959794700000000,  0.0998980900000000,  0.5332793600000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2040205300000000,  0.9001019099999999,  0.0332793600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0745014500000000,  0.5401951100000000,  0.3535226900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4254985500000000,  0.4598048900000000,  0.8535226900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5745014500000000,  0.9598048900000000,  0.1464773100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9254985500000000,  0.0401951100000000,  0.6464773100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.9254985500000000,  0.4598048900000000,  0.6464773100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5745014500000000,  0.5401951100000000,  0.1464773100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4254985500000000,  0.0401951100000000,  0.8535226900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0745014500000000,  0.9598048900000000,  0.3535226900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8830695700000000,  0.5736570000000000,  0.0858148800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6169304300000000,  0.4263430000000000,  0.5858148800000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3830695700000000,  0.9263430000000000,  0.4141851200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1169304300000000,  0.0736570000000000,  0.9141851200000000 ]
  mass: 15.999400
- symbol: Se # 37
  coordinates: [  0.0470041900000000,  0.8739358100000000,  0.1800795000000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.4529958100000000,  0.1260641900000000,  0.6800794999999999 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.5470041900000000,  0.6260641900000000,  0.3199205000000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.9529958100000000,  0.3739358100000000,  0.8199205000000001 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.9560482600000000,  0.7500000000000000,  0.5901677900000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.5439517400000000,  0.2500000000000000,  0.0901677900000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.4560482600000000,  0.7500000000000000,  0.9098322100000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.0439517400000000,  0.2500000000000000,  0.4098322100000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.9529958100000000,  0.1260641900000000,  0.8199205000000001 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.5470041900000000,  0.8739358100000000,  0.3199205000000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.4529958100000000,  0.3739358100000000,  0.6800794999999999 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.0470041900000000,  0.6260641900000000,  0.1800795000000000 ]
  mass: 78.960000
- symbol: La # 49
  coordinates: [  0.3016707100000000,  0.0631807700000000,  0.1819280200000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.1983292900000000,  0.9368192300000000,  0.6819280200000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.8016707100000000,  0.4368192300000000,  0.3180719800000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.6983292900000000,  0.5631807700000000,  0.8180719800000000 ]
  mass: 138.905470
- symbol: La # 53
  coordinates: [  0.6983292900000000,  0.9368192300000000,  0.8180719800000000 ]
  mass: 138.905470
- symbol: La # 54
  coordinates: [  0.8016707100000000,  0.0631807700000000,  0.3180719800000000 ]
  mass: 138.905470
- symbol: La # 55
  coordinates: [  0.1983292900000000,  0.5631807700000000,  0.6819280200000000 ]
  mass: 138.905470
- symbol: La # 56
  coordinates: [  0.3016707100000000,  0.4368192300000000,  0.1819280200000000 ]
  mass: 138.905470
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

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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