mp-209-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.0586802300000002, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.2437502499999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 23.8948291600000005 ] # c
points:
- symbol: Se # 1
coordinates: [ 0.4934453700000000, 0.7511673200000000, 0.0816412800000000 ]
mass: 78.960000
- symbol: Se # 2
coordinates: [ 0.9934453700000000, 0.7488326800000000, 0.9183587200000000 ]
mass: 78.960000
- symbol: Se # 3
coordinates: [ 0.5065546300000000, 0.7511673200000000, 0.9183587200000000 ]
mass: 78.960000
- symbol: Se # 4
coordinates: [ 0.0065546300000000, 0.7488326800000000, 0.0816412800000000 ]
mass: 78.960000
- symbol: Se # 5
coordinates: [ 0.2565546300000000, 0.4988326800000000, 0.6683587200000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.7565546300000000, 0.5011673200000000, 0.8316412800000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.2434453700000000, 0.4988326800000000, 0.8316412800000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.7434453700000000, 0.5011673200000000, 0.6683587200000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.0053807600000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.9946192400000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.7446192400000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.7553807600000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.4934453700000000, 0.2511673200000000, 0.5816412800000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.9934453700000000, 0.2488326800000000, 0.4183587200000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.5065546300000000, 0.2511673200000000, 0.4183587200000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.0065546300000000, 0.2488326800000000, 0.5816412800000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.2565546300000000, 0.9988326800000000, 0.1683587200000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.7565546300000000, 0.0011673200000000, 0.3316412800000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.2434453700000000, 0.9988326800000000, 0.3316412800000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.7434453700000000, 0.0011673200000000, 0.1683587200000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.0053807600000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.9946192400000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.7446192400000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.7553807600000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.9934453700000000, 0.7511673200000000, 0.5816412800000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.4934453700000000, 0.7488326800000000, 0.4183587200000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.0065546300000000, 0.7511673200000000, 0.4183587200000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.5065546300000000, 0.7488326800000000, 0.5816412800000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.7565546300000000, 0.4988326800000000, 0.1683587200000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.2565546300000000, 0.5011673200000000, 0.3316412800000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.7434453700000000, 0.4988326800000000, 0.3316412800000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.2434453700000000, 0.5011673200000000, 0.1683587200000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.5053807600000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.4946192400000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.2446192400000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.2553807600000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.9934453700000000, 0.2511673200000000, 0.0816412800000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.4934453700000000, 0.2488326800000000, 0.9183587200000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.0065546300000000, 0.2511673200000000, 0.9183587200000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.5065546300000000, 0.2488326800000000, 0.0816412800000000 ]
mass: 78.960000
- symbol: Se # 41
coordinates: [ 0.7565546300000000, 0.9988326800000000, 0.6683587200000000 ]
mass: 78.960000
- symbol: Se # 42
coordinates: [ 0.2565546300000000, 0.0011673200000000, 0.8316412800000000 ]
mass: 78.960000
- symbol: Se # 43
coordinates: [ 0.7434453700000000, 0.9988326800000000, 0.8316412800000000 ]
mass: 78.960000
- symbol: Se # 44
coordinates: [ 0.2434453700000000, 0.0011673200000000, 0.6683587200000000 ]
mass: 78.960000
- symbol: Se # 45
coordinates: [ 0.5053807600000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 46
coordinates: [ 0.4946192400000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 78.960000
- symbol: Se # 47
coordinates: [ 0.2446192400000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Se # 48
coordinates: [ 0.2553807600000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 78.960000
- symbol: Er # 49
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7474392100000000 ]
mass: 167.259000
- symbol: Er # 50
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7525607900000000 ]
mass: 167.259000
- symbol: Er # 51
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0025607900000000 ]
mass: 167.259000
- symbol: Er # 52
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.9974392100000000 ]
mass: 167.259000
- symbol: Er # 53
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0839135100000000 ]
mass: 167.259000
- symbol: Er # 54
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.9160864900000000 ]
mass: 167.259000
- symbol: Er # 55
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.6660864900000000 ]
mass: 167.259000
- symbol: Er # 56
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.8339135100000000 ]
mass: 167.259000
- symbol: Er # 57
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2474392100000000 ]
mass: 167.259000
- symbol: Er # 58
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2525607900000000 ]
mass: 167.259000
- symbol: Er # 59
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5025607900000000 ]
mass: 167.259000
- symbol: Er # 60
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.4974392100000000 ]
mass: 167.259000
- symbol: Er # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5839135100000000 ]
mass: 167.259000
- symbol: Er # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.4160864900000000 ]
mass: 167.259000
- symbol: Er # 63
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.1660864900000000 ]
mass: 167.259000
- symbol: Er # 64
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.3339135100000000 ]
mass: 167.259000
- symbol: Er # 65
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2474392100000000 ]
mass: 167.259000
- symbol: Er # 66
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2525607900000000 ]
mass: 167.259000
- symbol: Er # 67
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5025607900000000 ]
mass: 167.259000
- symbol: Er # 68
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.4974392100000000 ]
mass: 167.259000
- symbol: Er # 69
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5839135100000000 ]
mass: 167.259000
- symbol: Er # 70
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.4160864900000000 ]
mass: 167.259000
- symbol: Er # 71
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.1660864900000000 ]
mass: 167.259000
- symbol: Er # 72
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.3339135100000000 ]
mass: 167.259000
- symbol: Er # 73
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7474392100000000 ]
mass: 167.259000
- symbol: Er # 74
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7525607900000000 ]
mass: 167.259000
- symbol: Er # 75
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0025607900000000 ]
mass: 167.259000
- symbol: Er # 76
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.9974392100000000 ]
mass: 167.259000
- symbol: Er # 77
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0839135100000000 ]
mass: 167.259000
- symbol: Er # 78
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.9160864900000000 ]
mass: 167.259000
- symbol: Er # 79
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.6660864900000000 ]
mass: 167.259000
- symbol: Er # 80
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.8339135100000000 ]
mass: 167.259000
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.