mp-3073-20180417.tar.lzma
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
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.