Materials id 4223 / Na3PO4 / bdt

Phonon band structure

../../_images/mp-4223-band.png

Phonon DOS

../../_images/mp-4223-dos.png

Thermal properties at constant volume

../../_images/mp-4223-tprops.png

POSCAR.yaml

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

lattice:
- [    10.8380659999999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.8380659999999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.7534366099999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1036466600000000,  0.3760927300000000,  0.2026684200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.1913182800000000,  0.6059900800000000,  0.8328258600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8086817200000000,  0.3940099200000000,  0.8328258600000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.3940099200000000,  0.1913182800000000,  0.1671741400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6059900800000000,  0.8086817200000000,  0.1671741400000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.1059900800000000,  0.6913182800000000,  0.3328258600000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6913182800000000,  0.8940099200000000,  0.6671741400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3086817200000000,  0.1059900800000000,  0.6671741400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0816638700000000,  0.1665778600000000,  0.3608937900000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1665778600000000,  0.9183361300000000,  0.6391062100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8334221400000000,  0.0816638700000000,  0.6391062100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9183361300000000,  0.8334221400000000,  0.3608937900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.4183361300000000,  0.6665778600000000,  0.1391062100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5816638700000000,  0.3334221400000000,  0.1391062100000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6665778600000000,  0.5816638700000000,  0.8608937900000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3334221400000000,  0.4183361300000000,  0.8608937900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8940099200000000,  0.3086817200000000,  0.3328258600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3760927300000000,  0.8963533400000000,  0.7973315800000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6239072700000000,  0.1036466600000000,  0.7973315800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.8963533400000000,  0.6239072700000000,  0.2026684200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3963533400000000,  0.8760927300000000,  0.2973315800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6036466600000000,  0.1239072700000000,  0.2973315800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.8760927300000000,  0.6036466600000000,  0.7026684200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1239072700000000,  0.3963533400000000,  0.7026684200000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9850360400000000,  0.2084911400000000,  0.0241474900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.2084911400000000,  0.0149639600000000,  0.9758525100000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7915088600000000,  0.9850360400000000,  0.9758525100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2915088600000000,  0.5149639600000000,  0.5241474900000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5149639600000000,  0.7084911400000000,  0.4758525100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4850360400000000,  0.2915088600000000,  0.4758525100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7084911400000000,  0.4850360400000000,  0.5241474900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.0149639600000000,  0.7915088600000000,  0.0241474900000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.2842383500000000,  0.7405967300000000,  0.5402338800000001 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0508980400000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.9491019600000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4491019600000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.9644314200000000,  0.2575234700000000,  0.6916312800000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.2575234700000000,  0.0355685800000000,  0.3083687200000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.7424765300000000,  0.9644314200000000,  0.3083687200000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.0355685800000000,  0.7424765300000000,  0.6916312800000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.5355685800000000,  0.7575234700000000,  0.8083687200000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.4644314200000000,  0.2424765300000000,  0.8083687200000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.7575234700000000,  0.4644314200000000,  0.1916312800000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.2424765300000000,  0.5355685800000000,  0.1916312800000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.7594032700000000,  0.2157616500000000,  0.0402338800000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.2157616500000000,  0.2405967300000000,  0.9597661199999999 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.7842383500000000,  0.7594032700000000,  0.9597661199999999 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.2405967300000000,  0.7842383500000000,  0.0402338800000000 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.7405967300000000,  0.7157616500000000,  0.4597661200000000 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.2594032700000000,  0.2842383500000000,  0.4597661200000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.7157616500000000,  0.2594032700000000,  0.5402338800000001 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5508980400000000 ]
  mass: 22.989769
- symbol: P  # 57
  coordinates: [  0.2359346200000000,  0.4854401100000000,  0.7297882300000000 ]
  mass: 30.973762
- symbol: P  # 58
  coordinates: [  0.7640653800000000,  0.5145598900000000,  0.7297882300000000 ]
  mass: 30.973762
- symbol: P  # 59
  coordinates: [  0.5145598900000000,  0.2359346200000000,  0.2702117700000000 ]
  mass: 30.973762
- symbol: P  # 60
  coordinates: [  0.4854401100000000,  0.7640653800000000,  0.2702117700000000 ]
  mass: 30.973762
- symbol: P  # 61
  coordinates: [  0.9854401100000000,  0.7359346200000000,  0.2297882300000000 ]
  mass: 30.973762
- symbol: P  # 62
  coordinates: [  0.7359346200000000,  0.0145598900000000,  0.7702117700000000 ]
  mass: 30.973762
- symbol: P  # 63
  coordinates: [  0.2640653800000000,  0.9854401100000000,  0.7702117700000000 ]
  mass: 30.973762
- symbol: P  # 64
  coordinates: [  0.0145598900000000,  0.2640653800000000,  0.2297882300000000 ]
  mass: 30.973762
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

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