Materials id 3073 / Sm2Te4O11 / bdt

Phonon band structure

../../_images/mp-3073-band.png

Phonon DOS

../../_images/mp-3073-dos.png

Thermal properties at constant volume

../../_images/mp-3073-tprops.png

POSCAR.yaml

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

lattice:
- [    12.4286587700000002,     0.0000000000000000,    -0.1326324700000000 ] # a
- [     0.0000000000000000,     5.1590408700000001,     0.0000000000000000 ] # b
- [    -4.2968232899999999,     0.0000000000000000,    15.5391210700000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.5000000000000000,  0.1362374400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5000000000000000,  0.8637625600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.4307494500000000,  0.8855901300000000,  0.0467004900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5692505500000000,  0.8855901300000000,  0.4532995100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5692505500000000,  0.1144098700000000,  0.9532995100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4307494500000000,  0.1144098700000000,  0.5467004900000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.8478907300000000,  0.4401348900000000,  0.3279423300000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6521092700000000,  0.9401348899999999,  0.1720576700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1521092700000000,  0.5598651100000001,  0.6720576700000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3478907300000000,  0.0598651100000000,  0.8279423299999999 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7485190700000000,  0.4336892500000000,  0.1305522000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7514809300000000,  0.9336892500000000,  0.3694478000000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5241484600000000,  0.5847054600000000,  0.5994779800000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4758515400000000,  0.5847054600000000,  0.9005220200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.4758515400000000,  0.4152945400000000,  0.4005220200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.5241484600000000,  0.4152945400000000,  0.0994779800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7079708400000000,  0.5423742700000000,  0.9446718700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2920291600000000,  0.5423742700000000,  0.5553281300000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2920291600000000,  0.4576257300000000,  0.0553281300000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7079708400000000,  0.4576257300000000,  0.4446718700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2485190700000000,  0.0663107500000000,  0.6305522000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2514809300000000,  0.5663107500000000,  0.8694478000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0000000000000000,  0.6362374400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0000000000000000,  0.3637625600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9307494500000000,  0.3855901300000000,  0.0467004900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0692505500000000,  0.3855901300000000,  0.4532995100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0692505500000000,  0.6144098700000000,  0.9532995100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9307494500000000,  0.6144098700000000,  0.5467004900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3478907300000000,  0.9401348899999999,  0.3279423300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1521092700000000,  0.4401348900000000,  0.1720576700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6521092700000000,  0.0598651100000000,  0.6720576700000001 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8478907300000000,  0.5598651100000001,  0.8279423299999999 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2485190700000000,  0.9336892500000000,  0.1305522000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2514809300000000,  0.4336892500000000,  0.3694478000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0241484600000000,  0.0847054600000000,  0.5994779800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9758515400000000,  0.0847054600000000,  0.9005220200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9758515400000000,  0.9152945400000000,  0.4005220200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0241484600000000,  0.9152945400000000,  0.0994779800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2079708400000000,  0.0423742700000000,  0.9446718700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7920291600000000,  0.0423742700000000,  0.5553281300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7920291600000000,  0.9576257300000000,  0.0553281300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2079708400000000,  0.9576257300000000,  0.4446718700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7485190700000000,  0.5663107500000000,  0.6305522000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.7514809300000000,  0.0663107500000000,  0.8694478000000000 ]
  mass: 15.999400
- symbol: Te # 45
  coordinates: [  0.3742484900000000,  0.7162866900000000,  0.1295290400000000 ]
  mass: 127.600000
- symbol: Te # 46
  coordinates: [  0.6257515100000000,  0.7162866900000000,  0.3704709600000000 ]
  mass: 127.600000
- symbol: Te # 47
  coordinates: [  0.6257515100000000,  0.2837133100000000,  0.8704709600000000 ]
  mass: 127.600000
- symbol: Te # 48
  coordinates: [  0.3742484900000000,  0.2837133100000000,  0.6295290400000000 ]
  mass: 127.600000
- symbol: Te # 49
  coordinates: [  0.6241041600000000,  0.2754639100000000,  0.2028454300000000 ]
  mass: 127.600000
- symbol: Te # 50
  coordinates: [  0.8758958400000000,  0.7754639100000000,  0.2971545700000000 ]
  mass: 127.600000
- symbol: Te # 51
  coordinates: [  0.3758958400000000,  0.7245360900000000,  0.7971545700000000 ]
  mass: 127.600000
- symbol: Te # 52
  coordinates: [  0.1241041600000000,  0.2245360900000000,  0.7028454300000000 ]
  mass: 127.600000
- symbol: Te # 53
  coordinates: [  0.8742484900000000,  0.2162866900000000,  0.1295290400000000 ]
  mass: 127.600000
- symbol: Te # 54
  coordinates: [  0.1257515100000000,  0.2162866900000000,  0.3704709600000000 ]
  mass: 127.600000
- symbol: Te # 55
  coordinates: [  0.1257515100000000,  0.7837133100000000,  0.8704709600000000 ]
  mass: 127.600000
- symbol: Te # 56
  coordinates: [  0.8742484900000000,  0.7837133100000000,  0.6295290400000000 ]
  mass: 127.600000
- symbol: Te # 57
  coordinates: [  0.1241041600000000,  0.7754639100000000,  0.2028454300000000 ]
  mass: 127.600000
- symbol: Te # 58
  coordinates: [  0.3758958400000000,  0.2754639100000000,  0.2971545700000000 ]
  mass: 127.600000
- symbol: Te # 59
  coordinates: [  0.8758958400000000,  0.2245360900000000,  0.7971545700000000 ]
  mass: 127.600000
- symbol: Te # 60
  coordinates: [  0.6241041600000000,  0.7245360900000000,  0.7028454300000000 ]
  mass: 127.600000
- symbol: Sm # 61
  coordinates: [  0.1184479400000000,  0.7543482000000000,  0.5372160100000000 ]
  mass: 150.360000
- symbol: Sm # 62
  coordinates: [  0.3815520600000000,  0.2543482000000000,  0.9627839900000000 ]
  mass: 150.360000
- symbol: Sm # 63
  coordinates: [  0.8815520600000000,  0.2456518000000000,  0.4627839900000000 ]
  mass: 150.360000
- symbol: Sm # 64
  coordinates: [  0.6184479400000000,  0.7456518000000000,  0.0372160100000000 ]
  mass: 150.360000
- symbol: Sm # 65
  coordinates: [  0.6184479400000000,  0.2543482000000000,  0.5372160100000000 ]
  mass: 150.360000
- symbol: Sm # 66
  coordinates: [  0.8815520600000000,  0.7543482000000000,  0.9627839900000000 ]
  mass: 150.360000
- symbol: Sm # 67
  coordinates: [  0.3815520600000000,  0.7456518000000000,  0.4627839900000000 ]
  mass: 150.360000
- symbol: Sm # 68
  coordinates: [  0.1184479400000000,  0.2456518000000000,  0.0372160100000000 ]
  mass: 150.360000
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
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68

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