Materials id 554923 / Sr(GaO2)2 / P2_1/c (14)

Phonon band structure

../../_images/mp-554923-band.png

Phonon DOS

../../_images/mp-554923-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554923-tprops.png

POSCAR.yaml

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

lattice:
- [     8.1006792500000007,     0.0000000000000000,    -0.0132306500000000 ] # a
- [     0.0000000000000000,    10.7232961200000005,     0.0000000000000000 ] # b
- [    -7.8475720200000003,     0.0000000000000000,     9.0624903700000008 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.7210651700000000,  0.1087845400000000,  0.2253648700000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.2789348300000000,  0.8912154600000000,  0.7746351299999999 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.7210651700000000,  0.3912154600000000,  0.7253648700000001 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.7035994800000001,  0.8459707400000001,  0.6989027700000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.2789348300000000,  0.6087845400000000,  0.2746351300000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.2964005200000000,  0.3459707400000000,  0.8010972300000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.7035994800000001,  0.6540292599999999,  0.1989027700000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.2964005200000000,  0.1540292600000000,  0.3010972300000000 ]
  mass: 87.620000
- symbol: Ga # 9
  coordinates: [  0.9038748300000000,  0.3650854000000000,  0.0931143600000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.1518654500000000,  0.3630026800000000,  0.4321982200000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.1518654500000000,  0.1369973200000000,  0.9321982200000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.9038748300000000,  0.1349146000000000,  0.5931143600000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.7584221600000000,  0.1141572000000000,  0.9287476400000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.3318034600000000,  0.1147758000000000,  0.5951476700000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.6681965399999999,  0.6147758000000000,  0.9048523300000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.8481345500000000,  0.8630026800000000,  0.0678017800000000 ]
  mass: 69.723000
- symbol: Ga # 17
  coordinates: [  0.2415778400000000,  0.6141572000000000,  0.5712523600000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.6681965399999999,  0.8852242000000000,  0.4048523300000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.3318034600000000,  0.3852242000000000,  0.0951476700000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.0961251700000000,  0.8650854000000000,  0.4068856400000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.7584221600000000,  0.3858428000000000,  0.4287476400000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.2415778400000000,  0.8858428000000000,  0.0712523600000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.8481345500000000,  0.6369973200000000,  0.5678017800000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.0961251700000000,  0.6349146000000000,  0.9068856400000000 ]
  mass: 69.723000
- symbol: O  # 25
  coordinates: [  0.3968345000000000,  0.2586344900000000,  0.5450817999999999 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0376137700000000,  0.7184822300000000,  0.7487896900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7428321400000000,  0.4796912900000000,  0.5517099500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9623862300000000,  0.2184822300000000,  0.7512103100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1776397500000000,  0.4716625600000000,  0.9184575600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8223602500000000,  0.9716625600000000,  0.5815424400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1913013400000000,  0.1175186700000000,  0.6694976900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2571678600000000,  0.5203087100000000,  0.4482900500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0496702300000000,  0.3642908300000000,  0.5297550800000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6031655000000000,  0.7586344900000001,  0.9549182000000001 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8223602500000000,  0.5283374400000000,  0.0815424400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5842864000000000,  0.0342493900000000,  0.7488735000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0376137700000000,  0.7815177700000000,  0.2487896900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2571678600000000,  0.9796912900000000,  0.9482900500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5842864000000000,  0.4657506100000000,  0.2488735000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9503297700000000,  0.8642908300000000,  0.9702449200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.6031655000000000,  0.7413655099999999,  0.4549182000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3153761100000000,  0.7849248900000000,  0.5853823600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6846238900000000,  0.2849248900000000,  0.9146176400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7428321400000000,  0.0203087100000000,  0.0517099500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3153761100000000,  0.7150751100000000,  0.0853823600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8086986600000000,  0.6175186700000000,  0.8305023100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9623862300000000,  0.2815177700000000,  0.2512103100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4157136000000000,  0.5342493900000000,  0.7511265000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1776397500000000,  0.0283374400000000,  0.4184575600000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0496702300000000,  0.1357091700000000,  0.0297550800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9503297700000000,  0.6357091700000000,  0.4702449200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3968345000000000,  0.2413655100000000,  0.0450818000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4157136000000000,  0.9657506100000000,  0.2511265000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6846238900000000,  0.2150751100000000,  0.4146176400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1913013400000000,  0.3824813300000000,  0.1694976900000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8086986600000000,  0.8824813300000000,  0.3305023100000000 ]
  mass: 15.999400
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.

license