mp-14827-20180417.tar.lzma
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
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.