Pa-3 (205)¶

Date page updated: 2018-4-17
Space group type: Pa-3 (205) / -P 2ac 2ab 3
Number of formula units (Z): 4
Phonon raw data: mp-6404-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-6404/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.