mp-6404-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9140676699999997, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 9.9140676699999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 9.9140676699999997 ] # c
points:
- symbol: N # 1
coordinates: [ 0.7155234499999999, 0.5097524600000000, 0.4118006400000000 ]
mass: 14.006700
- symbol: N # 2
coordinates: [ 0.2155234500000000, 0.9902475400000000, 0.5881993599999999 ]
mass: 14.006700
- symbol: N # 3
coordinates: [ 0.2844765500000000, 0.0097524600000000, 0.0881993600000000 ]
mass: 14.006700
- symbol: N # 4
coordinates: [ 0.9902475400000000, 0.5881993599999999, 0.2155234500000000 ]
mass: 14.006700
- symbol: N # 5
coordinates: [ 0.0881993600000000, 0.2844765500000000, 0.0097524600000000 ]
mass: 14.006700
- symbol: N # 6
coordinates: [ 0.5881993599999999, 0.2155234500000000, 0.9902475400000000 ]
mass: 14.006700
- symbol: N # 7
coordinates: [ 0.5097524600000000, 0.4118006400000000, 0.7155234499999999 ]
mass: 14.006700
- symbol: N # 8
coordinates: [ 0.4118006400000000, 0.7155234499999999, 0.5097524600000000 ]
mass: 14.006700
- symbol: N # 9
coordinates: [ 0.0097524600000000, 0.0881993600000000, 0.2844765500000000 ]
mass: 14.006700
- symbol: N # 10
coordinates: [ 0.4902475400000000, 0.9118006400000001, 0.7844765500000001 ]
mass: 14.006700
- symbol: N # 11
coordinates: [ 0.9118006400000001, 0.7844765500000001, 0.4902475400000000 ]
mass: 14.006700
- symbol: N # 12
coordinates: [ 0.7844765500000001, 0.4902475400000000, 0.9118006400000001 ]
mass: 14.006700
- symbol: N # 13
coordinates: [ 0.2844765500000000, 0.4902475400000000, 0.5881993599999999 ]
mass: 14.006700
- symbol: N # 14
coordinates: [ 0.7844765500000001, 0.0097524600000000, 0.4118006400000000 ]
mass: 14.006700
- symbol: N # 15
coordinates: [ 0.7155234499999999, 0.9902475400000000, 0.9118006400000001 ]
mass: 14.006700
- symbol: N # 16
coordinates: [ 0.0097524600000000, 0.4118006400000000, 0.7844765500000001 ]
mass: 14.006700
- symbol: N # 17
coordinates: [ 0.9118006400000001, 0.7155234499999999, 0.9902475400000000 ]
mass: 14.006700
- symbol: N # 18
coordinates: [ 0.4118006400000000, 0.7844765500000001, 0.0097524600000000 ]
mass: 14.006700
- symbol: N # 19
coordinates: [ 0.4902475400000000, 0.5881993599999999, 0.2844765500000000 ]
mass: 14.006700
- symbol: N # 20
coordinates: [ 0.5881993599999999, 0.2844765500000000, 0.4902475400000000 ]
mass: 14.006700
- symbol: N # 21
coordinates: [ 0.1624483400000000, 0.7280489200000000, 0.6229900900000001 ]
mass: 14.006700
- symbol: N # 22
coordinates: [ 0.9902475400000000, 0.9118006400000001, 0.7155234499999999 ]
mass: 14.006700
- symbol: N # 23
coordinates: [ 0.0881993600000000, 0.2155234500000000, 0.5097524600000000 ]
mass: 14.006700
- symbol: N # 24
coordinates: [ 0.2155234500000000, 0.5097524600000000, 0.0881993600000000 ]
mass: 14.006700
- symbol: N # 25
coordinates: [ 0.8375516600000000, 0.2719510800000000, 0.3770099100000000 ]
mass: 14.006700
- symbol: N # 26
coordinates: [ 0.3375516600000000, 0.2280489200000000, 0.6229900900000001 ]
mass: 14.006700
- symbol: N # 27
coordinates: [ 0.1624483400000000, 0.7719510800000000, 0.1229900900000000 ]
mass: 14.006700
- symbol: N # 28
coordinates: [ 0.2280489200000000, 0.6229900900000001, 0.3375516600000000 ]
mass: 14.006700
- symbol: N # 29
coordinates: [ 0.1229900900000000, 0.1624483400000000, 0.7719510800000000 ]
mass: 14.006700
- symbol: N # 30
coordinates: [ 0.6229900900000001, 0.3375516600000000, 0.2280489200000000 ]
mass: 14.006700
- symbol: N # 31
coordinates: [ 0.2719510800000000, 0.3770099100000000, 0.8375516600000000 ]
mass: 14.006700
- symbol: N # 32
coordinates: [ 0.3770099100000000, 0.8375516600000000, 0.2719510800000000 ]
mass: 14.006700
- symbol: N # 33
coordinates: [ 0.7719510800000000, 0.1229900900000000, 0.1624483400000000 ]
mass: 14.006700
- symbol: N # 34
coordinates: [ 0.7280489200000000, 0.8770099099999999, 0.6624483400000000 ]
mass: 14.006700
- symbol: N # 35
coordinates: [ 0.8770099099999999, 0.6624483400000000, 0.7280489200000000 ]
mass: 14.006700
- symbol: N # 36
coordinates: [ 0.6624483400000000, 0.7280489200000000, 0.8770099099999999 ]
mass: 14.006700
- symbol: N # 37
coordinates: [ 0.3375516600000000, 0.2719510800000000, 0.1229900900000000 ]
mass: 14.006700
- symbol: N # 38
coordinates: [ 0.1229900900000000, 0.3375516600000000, 0.2719510800000000 ]
mass: 14.006700
- symbol: N # 39
coordinates: [ 0.2719510800000000, 0.1229900900000000, 0.3375516600000000 ]
mass: 14.006700
- symbol: N # 40
coordinates: [ 0.2280489200000000, 0.8770099099999999, 0.8375516600000000 ]
mass: 14.006700
- symbol: N # 41
coordinates: [ 0.6229900900000001, 0.1624483400000000, 0.7280489200000000 ]
mass: 14.006700
- symbol: N # 42
coordinates: [ 0.7280489200000000, 0.6229900900000001, 0.1624483400000000 ]
mass: 14.006700
- symbol: N # 43
coordinates: [ 0.3770099100000000, 0.6624483400000000, 0.7719510800000000 ]
mass: 14.006700
- symbol: N # 44
coordinates: [ 0.8770099099999999, 0.8375516600000000, 0.2280489200000000 ]
mass: 14.006700
- symbol: N # 45
coordinates: [ 0.7719510800000000, 0.3770099100000000, 0.6624483400000000 ]
mass: 14.006700
- symbol: N # 46
coordinates: [ 0.8375516600000000, 0.2280489200000000, 0.8770099099999999 ]
mass: 14.006700
- symbol: N # 47
coordinates: [ 0.6624483400000000, 0.7719510800000000, 0.3770099100000000 ]
mass: 14.006700
- symbol: N # 48
coordinates: [ 0.5097524600000000, 0.0881993600000000, 0.2155234500000000 ]
mass: 14.006700
- symbol: P # 49
coordinates: [ 0.6911965900000000, 0.3487197900000000, 0.3790021000000000 ]
mass: 30.973762
- symbol: P # 50
coordinates: [ 0.1911965900000000, 0.1512802100000000, 0.6209979000000000 ]
mass: 30.973762
- symbol: P # 51
coordinates: [ 0.3088034100000000, 0.8487197900000000, 0.1209979000000000 ]
mass: 30.973762
- symbol: P # 52
coordinates: [ 0.1512802100000000, 0.6209979000000000, 0.1911965900000000 ]
mass: 30.973762
- symbol: P # 53
coordinates: [ 0.1209979000000000, 0.3088034100000000, 0.8487197900000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.6209979000000000, 0.1911965900000000, 0.1512802100000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.3487197900000000, 0.3790021000000000, 0.6911965900000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.3790021000000000, 0.6911965900000000, 0.3487197900000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.8487197900000000, 0.1209979000000000, 0.3088034100000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.6512802100000000, 0.8790021000000000, 0.8088034100000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.8790021000000000, 0.8088034100000000, 0.6512802100000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.8088034100000000, 0.6512802100000000, 0.8790021000000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.3088034100000000, 0.6512802100000000, 0.6209979000000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.8088034100000000, 0.8487197900000000, 0.3790021000000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.6911965900000000, 0.1512802100000000, 0.8790021000000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.8487197900000000, 0.3790021000000000, 0.8088034100000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.8790021000000000, 0.6911965900000000, 0.1512802100000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.3790021000000000, 0.8088034100000000, 0.8487197900000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.6512802100000000, 0.6209979000000000, 0.3088034100000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.6209979000000000, 0.3088034100000000, 0.6512802100000000 ]
mass: 30.973762
- symbol: P # 69
coordinates: [ 0.1512802100000000, 0.8790021000000000, 0.6911965900000000 ]
mass: 30.973762
- symbol: P # 70
coordinates: [ 0.3487197900000000, 0.1209979000000000, 0.1911965900000000 ]
mass: 30.973762
- symbol: P # 71
coordinates: [ 0.1209979000000000, 0.1911965900000000, 0.3487197900000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.1911965900000000, 0.3487197900000000, 0.1209979000000000 ]
mass: 30.973762
- symbol: Ca # 73
coordinates: [ 0.3753411300000000, 0.1246588700000000, 0.8753411300000000 ]
mass: 40.078000
- symbol: Ca # 74
coordinates: [ 0.1246588700000000, 0.8753411300000000, 0.3753411300000000 ]
mass: 40.078000
- symbol: Ca # 75
coordinates: [ 0.8753411300000000, 0.3753411300000000, 0.1246588700000000 ]
mass: 40.078000
- symbol: Ca # 76
coordinates: [ 0.6246588700000000, 0.6246588700000000, 0.6246588700000000 ]
mass: 40.078000
- symbol: Ca # 77
coordinates: [ 0.6246588700000000, 0.8753411300000000, 0.1246588700000000 ]
mass: 40.078000
- symbol: Ca # 78
coordinates: [ 0.8753411300000000, 0.1246588700000000, 0.6246588700000000 ]
mass: 40.078000
- symbol: Ca # 79
coordinates: [ 0.1246588700000000, 0.6246588700000000, 0.8753411300000000 ]
mass: 40.078000
- symbol: Ca # 80
coordinates: [ 0.3753411300000000, 0.3753411300000000, 0.3753411300000000 ]
mass: 40.078000
- symbol: Ba # 81
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 82
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 137.327000
- symbol: Ba # 83
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 137.327000
- symbol: Ba # 84
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 137.327000
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
- 81
- 82
- 83
- 84
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.