mp-4223-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.