mp-844-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.3221118000000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.3221118000000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.3221118000000001 ] # c
points:
- symbol: N # 1
coordinates: [ 0.0404998700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.2500000000000000, 0.5404998700000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.9595001300000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.2500000000000000, 0.4595001300000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.0404998700000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.4595001300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.4595001300000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.2500000000000000, 0.9595001300000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.0000000000000000, 0.7500000000000000, 0.5404998700000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.2500000000000000, 0.0404998700000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.5000000000000000, 0.7500000000000000, 0.4595001300000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.0404998700000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.5404998700000000, 0.5000000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.7500000000000000, 0.0404998700000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.4595001300000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.7500000000000000, 0.9595001300000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.5404998700000000 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.9595001300000000, 0.5000000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.9595001300000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.7500000000000000, 0.4595001300000000, 0.5000000000000000 ]
mass: 14.006700
- symbol: N # 25
coordinates: [ 0.5000000000000000, 0.2500000000000000, 0.0404998700000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.7500000000000000, 0.5404998700000000, 0.0000000000000000 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.0000000000000000, 0.2500000000000000, 0.9595001300000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.5404998700000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 29
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 30
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 14.006700
- symbol: N # 31
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: N # 32
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 14.006700
- symbol: Ca # 33
coordinates: [ 0.3827564300000000, 0.8897248600000000, 0.8455261700000000 ]
mass: 40.078000
- symbol: Ca # 34
coordinates: [ 0.1544738300000000, 0.8827564300000000, 0.6102751400000000 ]
mass: 40.078000
- symbol: Ca # 35
coordinates: [ 0.6172435700000000, 0.6102751400000000, 0.8455261700000000 ]
mass: 40.078000
- symbol: Ca # 36
coordinates: [ 0.3827564300000000, 0.1102751400000000, 0.6544738300000000 ]
mass: 40.078000
- symbol: Ca # 37
coordinates: [ 0.6544738300000000, 0.6172435700000000, 0.3897248600000000 ]
mass: 40.078000
- symbol: Ca # 38
coordinates: [ 0.6102751400000000, 0.1544738300000000, 0.8827564300000000 ]
mass: 40.078000
- symbol: Ca # 39
coordinates: [ 0.6102751400000000, 0.8455261700000000, 0.6172435700000000 ]
mass: 40.078000
- symbol: Ca # 40
coordinates: [ 0.3897248600000000, 0.6544738300000000, 0.6172435700000000 ]
mass: 40.078000
- symbol: Ca # 41
coordinates: [ 0.3455261700000000, 0.8827564300000000, 0.3897248600000000 ]
mass: 40.078000
- symbol: Ca # 42
coordinates: [ 0.6172435700000000, 0.3897248600000000, 0.6544738300000000 ]
mass: 40.078000
- symbol: Ca # 43
coordinates: [ 0.8455261700000000, 0.6172435700000000, 0.6102751400000000 ]
mass: 40.078000
- symbol: Ca # 44
coordinates: [ 0.3897248600000000, 0.3455261700000000, 0.8827564300000000 ]
mass: 40.078000
- symbol: Ca # 45
coordinates: [ 0.1102751400000000, 0.8455261700000000, 0.8827564300000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.8897248600000000, 0.6544738300000000, 0.8827564300000000 ]
mass: 40.078000
- symbol: Ca # 47
coordinates: [ 0.8897248600000000, 0.3455261700000000, 0.6172435700000000 ]
mass: 40.078000
- symbol: Ca # 48
coordinates: [ 0.8455261700000000, 0.8827564300000000, 0.1102751400000000 ]
mass: 40.078000
- symbol: Ca # 49
coordinates: [ 0.1172435700000000, 0.3897248600000000, 0.8455261700000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.8827564300000000, 0.8897248600000000, 0.6544738300000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.3455261700000000, 0.6172435700000000, 0.8897248600000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.1172435700000000, 0.6102751400000000, 0.6544738300000000 ]
mass: 40.078000
- symbol: Ca # 53
coordinates: [ 0.1544738300000000, 0.6172435700000000, 0.1102751400000000 ]
mass: 40.078000
- symbol: Ca # 54
coordinates: [ 0.8827564300000000, 0.1102751400000000, 0.8455261700000000 ]
mass: 40.078000
- symbol: Ca # 55
coordinates: [ 0.6544738300000000, 0.8827564300000000, 0.8897248600000000 ]
mass: 40.078000
- symbol: Ca # 56
coordinates: [ 0.1102751400000000, 0.1544738300000000, 0.6172435700000000 ]
mass: 40.078000
- symbol: Ca # 57
coordinates: [ 0.8827564300000000, 0.3897248600000000, 0.3455261700000000 ]
mass: 40.078000
- symbol: Ca # 58
coordinates: [ 0.6544738300000000, 0.3827564300000000, 0.1102751400000000 ]
mass: 40.078000
- symbol: Ca # 59
coordinates: [ 0.1172435700000000, 0.1102751400000000, 0.3455261700000000 ]
mass: 40.078000
- symbol: Ca # 60
coordinates: [ 0.8827564300000000, 0.6102751400000000, 0.1544738300000000 ]
mass: 40.078000
- symbol: Ca # 61
coordinates: [ 0.1544738300000000, 0.1172435700000000, 0.8897248600000000 ]
mass: 40.078000
- symbol: Ca # 62
coordinates: [ 0.1102751400000000, 0.6544738300000000, 0.3827564300000000 ]
mass: 40.078000
- symbol: Ca # 63
coordinates: [ 0.1102751400000000, 0.3455261700000000, 0.1172435700000000 ]
mass: 40.078000
- symbol: Ca # 64
coordinates: [ 0.8897248600000000, 0.1544738300000000, 0.1172435700000000 ]
mass: 40.078000
- symbol: Ca # 65
coordinates: [ 0.8455261700000000, 0.3827564300000000, 0.8897248600000000 ]
mass: 40.078000
- symbol: Ca # 66
coordinates: [ 0.1172435700000000, 0.8897248600000000, 0.1544738300000000 ]
mass: 40.078000
- symbol: Ca # 67
coordinates: [ 0.3455261700000000, 0.1172435700000000, 0.1102751400000000 ]
mass: 40.078000
- symbol: Ca # 68
coordinates: [ 0.8897248600000000, 0.8455261700000000, 0.3827564300000000 ]
mass: 40.078000
- symbol: Ca # 69
coordinates: [ 0.6102751400000000, 0.3455261700000000, 0.3827564300000000 ]
mass: 40.078000
- symbol: Ca # 70
coordinates: [ 0.3897248600000000, 0.1544738300000000, 0.3827564300000000 ]
mass: 40.078000
- symbol: Ca # 71
coordinates: [ 0.3897248600000000, 0.8455261700000000, 0.1172435700000000 ]
mass: 40.078000
- symbol: Ca # 72
coordinates: [ 0.3455261700000000, 0.3827564300000000, 0.6102751400000000 ]
mass: 40.078000
- symbol: Ca # 73
coordinates: [ 0.6172435700000000, 0.8897248600000000, 0.3455261700000000 ]
mass: 40.078000
- symbol: Ca # 74
coordinates: [ 0.3827564300000000, 0.3897248600000000, 0.1544738300000000 ]
mass: 40.078000
- symbol: Ca # 75
coordinates: [ 0.8455261700000000, 0.1172435700000000, 0.3897248600000000 ]
mass: 40.078000
- symbol: Ca # 76
coordinates: [ 0.6172435700000000, 0.1102751400000000, 0.1544738300000000 ]
mass: 40.078000
- symbol: Ca # 77
coordinates: [ 0.6544738300000000, 0.1172435700000000, 0.6102751400000000 ]
mass: 40.078000
- symbol: Ca # 78
coordinates: [ 0.3827564300000000, 0.6102751400000000, 0.3455261700000000 ]
mass: 40.078000
- symbol: Ca # 79
coordinates: [ 0.1544738300000000, 0.3827564300000000, 0.3897248600000000 ]
mass: 40.078000
- symbol: Ca # 80
coordinates: [ 0.6102751400000000, 0.6544738300000000, 0.1172435700000000 ]
mass: 40.078000
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.