Pa-3 (205)¶

Date page updated: 2018-4-17
Space group type: Pa-3 (205) / -P 2ac 2ab 3
Number of formula units (Z): 8
Phonon raw data: mp-14827-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14827/
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:
- [     9.7450658600000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.7450658600000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.7450658600000004 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.1313312600000000,  0.3686687400000000,  0.6313312599999999 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3686687400000000,  0.6313312599999999,  0.1313312600000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.6313312599999999,  0.1313312600000000,  0.3686687400000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.8686687400000001,  0.8686687400000001,  0.8686687400000001 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.8686687400000001,  0.6313312599999999,  0.3686687400000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6313312599999999,  0.3686687400000000,  0.8686687400000001 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3686687400000000,  0.8686687400000001,  0.6313312599999999 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.1313312600000000,  0.1313312600000000,  0.1313312600000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.6206526000000000,  0.8995521100000000,  0.6315631400000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.1206526000000000,  0.6004478900000000,  0.3684368600000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.3793474000000000,  0.3995521100000000,  0.8684368600000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.6004478900000000,  0.3684368600000000,  0.1206526000000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.8684368600000000,  0.3793474000000000,  0.3995521100000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.3684368600000000,  0.1206526000000000,  0.6004478900000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.8995521100000000,  0.6315631400000000,  0.6206526000000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.6315631400000000,  0.6206526000000000,  0.8995521100000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.3995521100000000,  0.8684368600000000,  0.3793474000000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.1004478900000000,  0.1315631400000000,  0.8793474000000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.1315631400000000,  0.8793474000000000,  0.1004478900000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.8793474000000000,  0.1004478900000000,  0.1315631400000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.3793474000000000,  0.1004478900000000,  0.3684368600000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.8793474000000000,  0.3995521100000000,  0.6315631400000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.6206526000000000,  0.6004478900000000,  0.1315631400000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.6398624000000001,  0.1163255600000000,  0.8689947200000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.3995521100000000,  0.6315631400000000,  0.8793474000000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.6315631400000000,  0.8793474000000000,  0.3995521100000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.1004478900000000,  0.3684368600000000,  0.3793474000000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.3684368600000000,  0.3793474000000000,  0.1004478900000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.6004478900000000,  0.1315631400000000,  0.6206526000000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.8995521100000000,  0.8684368600000000,  0.1206526000000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.8684368600000000,  0.1206526000000000,  0.8995521100000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.1206526000000000,  0.8995521100000000,  0.8684368600000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.1310052800000000,  0.1398624000000000,  0.3836744400000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.6310052800000000,  0.3601376000000000,  0.6163255600000001 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.8689947200000000,  0.6398624000000001,  0.1163255600000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.3601376000000000,  0.6163255600000001,  0.6310052800000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.1163255600000000,  0.8689947200000000,  0.6398624000000001 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.6163255600000001,  0.6310052800000000,  0.3601376000000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.1398624000000000,  0.3836744400000000,  0.1310052800000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.3836744400000000,  0.1310052800000000,  0.1398624000000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.6310052800000000,  0.1398624000000000,  0.1163255600000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.1163255600000000,  0.6310052800000000,  0.1398624000000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.1398624000000000,  0.1163255600000000,  0.6310052800000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.3601376000000000,  0.8836744399999999,  0.1310052800000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.6163255600000001,  0.8689947200000000,  0.8601375999999999 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.8601375999999999,  0.6163255600000001,  0.8689947200000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.3836744400000000,  0.3689947200000000,  0.6398624000000001 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.8836744399999999,  0.1310052800000000,  0.3601376000000000 ]
  mass: 6.941000
- symbol: Li # 49
  coordinates: [  0.6398624000000001,  0.3836744400000000,  0.3689947200000000 ]
  mass: 6.941000
- symbol: Li # 50
  coordinates: [  0.1310052800000000,  0.3601376000000000,  0.8836744399999999 ]
  mass: 6.941000
- symbol: Li # 51
  coordinates: [  0.3689947200000000,  0.6398624000000001,  0.3836744400000000 ]
  mass: 6.941000
- symbol: Li # 52
  coordinates: [  0.8689947200000000,  0.8601375999999999,  0.6163255600000001 ]
  mass: 6.941000
- symbol: Li # 53
  coordinates: [  0.3689947200000000,  0.8601375999999999,  0.8836744399999999 ]
  mass: 6.941000
- symbol: Li # 54
  coordinates: [  0.8836744399999999,  0.3689947200000000,  0.8601375999999999 ]
  mass: 6.941000
- symbol: Li # 55
  coordinates: [  0.8601375999999999,  0.8836744399999999,  0.3689947200000000 ]
  mass: 6.941000
- symbol: Li # 56
  coordinates: [  0.1315631400000000,  0.6206526000000000,  0.6004478900000000 ]
  mass: 6.941000
- symbol: N  # 57
  coordinates: [  0.2568557600000000,  0.2431442400000000,  0.7568557600000000 ]
  mass: 14.006700
- symbol: N  # 58
  coordinates: [  0.2431442400000000,  0.7568557600000000,  0.2568557600000000 ]
  mass: 14.006700
- symbol: N  # 59
  coordinates: [  0.7568557600000000,  0.2568557600000000,  0.2431442400000000 ]
  mass: 14.006700
- symbol: N  # 60
  coordinates: [  0.7431442400000000,  0.7431442400000000,  0.7431442400000000 ]
  mass: 14.006700
- symbol: N  # 61
  coordinates: [  0.7431442400000000,  0.7568557600000000,  0.2431442400000000 ]
  mass: 14.006700
- symbol: N  # 62
  coordinates: [  0.7568557600000000,  0.2431442400000000,  0.7431442400000000 ]
  mass: 14.006700
- symbol: N  # 63
  coordinates: [  0.2431442400000000,  0.7431442400000000,  0.7568557600000000 ]
  mass: 14.006700
- symbol: N  # 64
  coordinates: [  0.2568557600000000,  0.2568557600000000,  0.2568557600000000 ]
  mass: 14.006700
- symbol: N  # 65
  coordinates: [  0.7549205300000000,  0.0128776200000000,  0.5090079500000000 ]
  mass: 14.006700
- symbol: N  # 66
  coordinates: [  0.2549205300000000,  0.4871223800000000,  0.4909920500000000 ]
  mass: 14.006700
- symbol: N  # 67
  coordinates: [  0.2450794700000000,  0.5128776200000000,  0.9909920500000000 ]
  mass: 14.006700
- symbol: N  # 68
  coordinates: [  0.4871223800000000,  0.4909920500000000,  0.2549205300000000 ]
  mass: 14.006700
- symbol: N  # 69
  coordinates: [  0.9909920500000000,  0.2450794700000000,  0.5128776200000000 ]
  mass: 14.006700
- symbol: N  # 70
  coordinates: [  0.4909920500000000,  0.2549205300000000,  0.4871223800000000 ]
  mass: 14.006700
- symbol: N  # 71
  coordinates: [  0.0128776200000000,  0.5090079500000000,  0.7549205300000000 ]
  mass: 14.006700
- symbol: N  # 72
  coordinates: [  0.5090079500000000,  0.7549205300000000,  0.0128776200000000 ]
  mass: 14.006700
- symbol: N  # 73
  coordinates: [  0.5128776200000000,  0.9909920500000000,  0.2450794700000000 ]
  mass: 14.006700
- symbol: N  # 74
  coordinates: [  0.9871223800000000,  0.0090079500000000,  0.7450794700000000 ]
  mass: 14.006700
- symbol: N  # 75
  coordinates: [  0.0090079500000000,  0.7450794700000000,  0.9871223800000000 ]
  mass: 14.006700
- symbol: N  # 76
  coordinates: [  0.7450794700000000,  0.9871223800000000,  0.0090079500000000 ]
  mass: 14.006700
- symbol: N  # 77
  coordinates: [  0.2450794700000000,  0.9871223800000000,  0.4909920500000000 ]
  mass: 14.006700
- symbol: N  # 78
  coordinates: [  0.7450794700000000,  0.5128776200000000,  0.5090079500000000 ]
  mass: 14.006700
- symbol: N  # 79
  coordinates: [  0.7549205300000000,  0.4871223800000000,  0.0090079500000000 ]
  mass: 14.006700
- symbol: N  # 80
  coordinates: [  0.5128776200000000,  0.5090079500000000,  0.7450794700000000 ]
  mass: 14.006700
- symbol: N  # 81
  coordinates: [  0.0090079500000000,  0.7549205300000000,  0.4871223800000000 ]
  mass: 14.006700
- symbol: N  # 82
  coordinates: [  0.5090079500000000,  0.7450794700000000,  0.5128776200000000 ]
  mass: 14.006700
- symbol: N  # 83
  coordinates: [  0.9871223800000000,  0.4909920500000000,  0.2450794700000000 ]
  mass: 14.006700
- symbol: N  # 84
  coordinates: [  0.4909920500000000,  0.2450794700000000,  0.9871223800000000 ]
  mass: 14.006700
- symbol: N  # 85
  coordinates: [  0.4871223800000000,  0.0090079500000000,  0.7549205300000000 ]
  mass: 14.006700
- symbol: N  # 86
  coordinates: [  0.0128776200000000,  0.9909920500000000,  0.2549205300000000 ]
  mass: 14.006700
- symbol: N  # 87
  coordinates: [  0.9909920500000000,  0.2549205300000000,  0.0128776200000000 ]
  mass: 14.006700
- symbol: N  # 88
  coordinates: [  0.2549205300000000,  0.0128776200000000,  0.9909920500000000 ]
  mass: 14.006700
- symbol: Nb # 89
  coordinates: [  0.3726493000000000,  0.1273507000000000,  0.8726493000000000 ]
  mass: 92.906380
- symbol: Nb # 90
  coordinates: [  0.1273507000000000,  0.8726493000000000,  0.3726493000000000 ]
  mass: 92.906380
- symbol: Nb # 91
  coordinates: [  0.8726493000000000,  0.3726493000000000,  0.1273507000000000 ]
  mass: 92.906380
- symbol: Nb # 92
  coordinates: [  0.6273507000000000,  0.6273507000000000,  0.6273507000000000 ]
  mass: 92.906380
- symbol: Nb # 93
  coordinates: [  0.6273507000000000,  0.8726493000000000,  0.1273507000000000 ]
  mass: 92.906380
- symbol: Nb # 94
  coordinates: [  0.8726493000000000,  0.1273507000000000,  0.6273507000000000 ]
  mass: 92.906380
- symbol: Nb # 95
  coordinates: [  0.1273507000000000,  0.6273507000000000,  0.8726493000000000 ]
  mass: 92.906380
- symbol: Nb # 96
  coordinates: [  0.3726493000000000,  0.3726493000000000,  0.3726493000000000 ]
  mass: 92.906380
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
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.