Materials id 2472 / SrO / dtgq

Phonon DOS

../../_images/mp-2472-dos.png

Thermal properties at constant volume

../../_images/mp-2472-tprops.png

Mode Gruneisen parameter

../../_images/mp-2472-gruneisen.png

Properties at 0GPa under quasi-harmonic approximation

../../_images/mp-2472-qha.png

POSCAR.yaml

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

lattice:
- [     5.1339986000000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.1339986000000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.1339986000000000 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: Sr # 5
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 87.620000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. More detail about the crystal structure and citation is found at About crystal structures.

License

The contents of this web page are licensed under a Creative Commons 4 Attribution.0 International License.

license