Materials id 4851 / Sr(GaO2)2 / bdt

Phonon band structure

../../_images/mp-4851-band.png

Phonon DOS

../../_images/mp-4851-dos.png

Thermal properties at constant volume

../../_images/mp-4851-tprops.png

POSCAR.yaml

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

lattice:
- [     8.3593621599999999,     0.0000000000000000,     0.0047845400000000 ] # a
- [     0.0000000000000000,     8.9767565499999993,     0.0000000000000000 ] # b
- [    -0.7454378800000000,     0.0000000000000000,    10.6578213900000005 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3497799100000000,  0.2559450600000000,  0.9246736800000001 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6502200900000000,  0.7559450599999999,  0.5753263199999999 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.6502200900000000,  0.7440549400000001,  0.0753263200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3497799100000000,  0.2440549400000000,  0.4246736800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2184002900000000,  0.4186729700000000,  0.7008039100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7815997099999999,  0.9186729700000000,  0.7991960900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.7815997099999999,  0.5813270300000000,  0.2991960900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.2184002900000000,  0.0813270300000000,  0.2008039100000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2837112800000000,  0.9341539599999999,  0.9571688699999999 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7162887200000000,  0.4341539600000000,  0.5428311300000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7162887200000000,  0.0658460400000000,  0.0428311300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2837112800000000,  0.5658460400000001,  0.4571688700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7264594500000000,  0.2500758400000000,  0.7915484000000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2735405500000000,  0.7500758400000000,  0.7084516000000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2735405500000000,  0.7499241600000000,  0.2084516000000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7264594500000000,  0.2499241600000000,  0.2915484000000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.1446336500000000,  0.0577334700000000,  0.7141125900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8553663500000001,  0.5577334700000000,  0.7858874100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8553663500000001,  0.9422665300000000,  0.2858874100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1446336500000000,  0.4422665300000000,  0.2141125900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.5224049400000000,  0.5132769700000001,  0.8190687500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4775950600000000,  0.0132769700000000,  0.6809312500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.4775950600000000,  0.4867230300000000,  0.1809312500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5224049400000000,  0.9867230299999999,  0.3190687500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0099510900000000,  0.3378000700000000,  0.4347674200000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9900489099999999,  0.8378000700000000,  0.0652325800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9900489099999999,  0.6621999300000000,  0.5652325800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0099510900000000,  0.1621999300000000,  0.9347674200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2400893300000000,  0.5873202400000000,  0.9597881100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7599106700000000,  0.0873202400000000,  0.5402118900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7599106700000000,  0.4126797600000000,  0.0402118900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2400893300000000,  0.9126797600000000,  0.4597881100000000 ]
  mass: 15.999400
- symbol: Ga # 33
  coordinates: [  0.3229862700000000,  0.4442762100000000,  0.8598437300000000 ]
  mass: 69.723000
- symbol: Ga # 34
  coordinates: [  0.6770137300000000,  0.9442762099999999,  0.6401562700000000 ]
  mass: 69.723000
- symbol: Ga # 35
  coordinates: [  0.6770137300000000,  0.5557237900000001,  0.1401562700000000 ]
  mass: 69.723000
- symbol: Ga # 36
  coordinates: [  0.3229862700000000,  0.0557237900000000,  0.3598437300000000 ]
  mass: 69.723000
- symbol: Ga # 37
  coordinates: [  0.8041914700000000,  0.0941187300000000,  0.8903350400000000 ]
  mass: 69.723000
- symbol: Ga # 38
  coordinates: [  0.1958085300000000,  0.5941187300000000,  0.6096649600000000 ]
  mass: 69.723000
- symbol: Ga # 39
  coordinates: [  0.1958085300000000,  0.9058812700000000,  0.1096649600000000 ]
  mass: 69.723000
- symbol: Ga # 40
  coordinates: [  0.8041914700000000,  0.4058812700000000,  0.3903350400000000 ]
  mass: 69.723000
- symbol: Ga # 41
  coordinates: [  0.2058619800000000,  0.1079495700000000,  0.8792379200000000 ]
  mass: 69.723000
- symbol: Ga # 42
  coordinates: [  0.7941380200000000,  0.6079495700000001,  0.6207620800000000 ]
  mass: 69.723000
- symbol: Ga # 43
  coordinates: [  0.7941380200000000,  0.8920504299999999,  0.1207620800000000 ]
  mass: 69.723000
- symbol: Ga # 44
  coordinates: [  0.2058619800000000,  0.3920504300000000,  0.3792379200000000 ]
  mass: 69.723000
- symbol: Ga # 45
  coordinates: [  0.2785731600000000,  0.9354963300000000,  0.6300246200000000 ]
  mass: 69.723000
- symbol: Ga # 46
  coordinates: [  0.7214268400000000,  0.4354963300000000,  0.8699753800000000 ]
  mass: 69.723000
- symbol: Ga # 47
  coordinates: [  0.7214268400000000,  0.0645036700000000,  0.3699753800000000 ]
  mass: 69.723000
- symbol: Ga # 48
  coordinates: [  0.2785731600000000,  0.5645036700000000,  0.1300246200000000 ]
  mass: 69.723000
- symbol: Sr # 49
  coordinates: [  0.4960958300000000,  0.2882420800000000,  0.6312347699999999 ]
  mass: 87.620000
- symbol: Sr # 50
  coordinates: [  0.5039041700000000,  0.7882420800000000,  0.8687652300000001 ]
  mass: 87.620000
- symbol: Sr # 51
  coordinates: [  0.5039041700000000,  0.7117579200000000,  0.3687652300000000 ]
  mass: 87.620000
- symbol: Sr # 52
  coordinates: [  0.4960958300000000,  0.2117579200000000,  0.1312347700000000 ]
  mass: 87.620000
- symbol: Sr # 53
  coordinates: [  0.9635366700000000,  0.2634876400000000,  0.6512485099999999 ]
  mass: 87.620000
- symbol: Sr # 54
  coordinates: [  0.0364633300000000,  0.7634876400000000,  0.8487514900000001 ]
  mass: 87.620000
- symbol: Sr # 55
  coordinates: [  0.0364633300000000,  0.7365123600000000,  0.3487514900000000 ]
  mass: 87.620000
- symbol: Sr # 56
  coordinates: [  0.9635366700000000,  0.2365123600000000,  0.1512485100000000 ]
  mass: 87.620000
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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