mp-9071-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.6430411700000001, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.6430411700000001, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 13.6430411700000001 ] # c
points:
- symbol: Na # 1
coordinates: [ 0.6250000000000000, 0.3750000000000000, 0.3750000000000000 ]
mass: 22.989769
- symbol: Na # 2
coordinates: [ 0.6250000000000000, 0.6250000000000000, 0.6250000000000000 ]
mass: 22.989769
- symbol: Na # 3
coordinates: [ 0.8750000000000000, 0.1250000000000000, 0.3750000000000000 ]
mass: 22.989769
- symbol: Na # 4
coordinates: [ 0.3750000000000000, 0.3750000000000000, 0.6250000000000000 ]
mass: 22.989769
- symbol: Na # 5
coordinates: [ 0.7193477400000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 6
coordinates: [ 0.9693477400000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 7
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.7806522600000000 ]
mass: 22.989769
- symbol: Na # 8
coordinates: [ 0.5000000000000000, 0.7193477400000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 9
coordinates: [ 0.0000000000000000, 0.2806522600000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 10
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.7193477400000000 ]
mass: 22.989769
- symbol: Na # 11
coordinates: [ 0.7806522600000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 12
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.4693477400000000 ]
mass: 22.989769
- symbol: Na # 13
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5306522600000000 ]
mass: 22.989769
- symbol: Na # 14
coordinates: [ 0.7500000000000000, 0.4693477400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 15
coordinates: [ 0.2500000000000000, 0.0306522600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 16
coordinates: [ 0.0306522600000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 17
coordinates: [ 0.6250000000000000, 0.8750000000000000, 0.8750000000000000 ]
mass: 22.989769
- symbol: Na # 18
coordinates: [ 0.6250000000000000, 0.1250000000000000, 0.1250000000000000 ]
mass: 22.989769
- symbol: Na # 19
coordinates: [ 0.8750000000000000, 0.6250000000000000, 0.8750000000000000 ]
mass: 22.989769
- symbol: Na # 20
coordinates: [ 0.3750000000000000, 0.8750000000000000, 0.1250000000000000 ]
mass: 22.989769
- symbol: Na # 21
coordinates: [ 0.7193477400000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 22
coordinates: [ 0.9693477400000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 23
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.2806522600000000 ]
mass: 22.989769
- symbol: Na # 24
coordinates: [ 0.5000000000000000, 0.2193477400000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 25
coordinates: [ 0.0000000000000000, 0.7806522600000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 26
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2193477400000000 ]
mass: 22.989769
- symbol: Na # 27
coordinates: [ 0.7806522600000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 28
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.9693477400000000 ]
mass: 22.989769
- symbol: Na # 29
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0306522600000000 ]
mass: 22.989769
- symbol: Na # 30
coordinates: [ 0.7500000000000000, 0.9693477400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 31
coordinates: [ 0.2500000000000000, 0.5306522600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 32
coordinates: [ 0.0306522600000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 33
coordinates: [ 0.1250000000000000, 0.3750000000000000, 0.8750000000000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.1250000000000000, 0.6250000000000000, 0.1250000000000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.3750000000000000, 0.1250000000000000, 0.8750000000000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.8750000000000000, 0.3750000000000000, 0.1250000000000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.2193477400000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.4693477400000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.2806522600000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.0000000000000000, 0.7193477400000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.5000000000000000, 0.2806522600000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.2193477400000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.2806522600000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.9693477400000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0306522600000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.2500000000000000, 0.4693477400000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.7500000000000000, 0.0306522600000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.5306522600000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.1250000000000000, 0.8750000000000000, 0.3750000000000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.1250000000000000, 0.1250000000000000, 0.6250000000000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.3750000000000000, 0.6250000000000000, 0.3750000000000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.8750000000000000, 0.8750000000000000, 0.6250000000000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.2193477400000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.4693477400000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7806522600000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.0000000000000000, 0.2193477400000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.5000000000000000, 0.7806522600000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.7193477400000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.2806522600000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.4693477400000000 ]
mass: 22.989769
- symbol: Na # 61
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5306522600000000 ]
mass: 22.989769
- symbol: Na # 62
coordinates: [ 0.2500000000000000, 0.9693477400000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 63
coordinates: [ 0.7500000000000000, 0.5306522600000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 64
coordinates: [ 0.5306522600000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Ti # 65
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 47.867000
- symbol: Ti # 66
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: Ti # 67
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 47.867000
- symbol: Ti # 68
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 69
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 47.867000
- symbol: Ti # 70
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 47.867000
- symbol: Ti # 71
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 47.867000
- symbol: Ti # 72
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 47.867000
- symbol: As # 73
coordinates: [ 0.8950298700000000, 0.1049701300000000, 0.6049701300000000 ]
mass: 74.921600
- symbol: As # 74
coordinates: [ 0.8950298700000000, 0.3950298700000000, 0.8950298700000000 ]
mass: 74.921600
- symbol: As # 75
coordinates: [ 0.8549701300000000, 0.6450298700000000, 0.6450298700000000 ]
mass: 74.921600
- symbol: As # 76
coordinates: [ 0.8549701300000000, 0.3549701300000000, 0.3549701300000000 ]
mass: 74.921600
- symbol: As # 77
coordinates: [ 0.1450298700000000, 0.3549701300000000, 0.6450298700000000 ]
mass: 74.921600
- symbol: As # 78
coordinates: [ 0.1049701300000000, 0.1049701300000000, 0.3950298700000000 ]
mass: 74.921600
- symbol: As # 79
coordinates: [ 0.6049701300000000, 0.3950298700000000, 0.6049701300000000 ]
mass: 74.921600
- symbol: As # 80
coordinates: [ 0.6450298700000000, 0.6450298700000000, 0.8549701300000000 ]
mass: 74.921600
- symbol: As # 81
coordinates: [ 0.8950298700000000, 0.6049701300000000, 0.1049701300000000 ]
mass: 74.921600
- symbol: As # 82
coordinates: [ 0.8950298700000000, 0.8950298700000000, 0.3950298700000000 ]
mass: 74.921600
- symbol: As # 83
coordinates: [ 0.8549701300000000, 0.1450298700000000, 0.1450298700000000 ]
mass: 74.921600
- symbol: As # 84
coordinates: [ 0.8549701300000000, 0.8549701300000000, 0.8549701300000000 ]
mass: 74.921600
- symbol: As # 85
coordinates: [ 0.1450298700000000, 0.8549701300000000, 0.1450298700000000 ]
mass: 74.921600
- symbol: As # 86
coordinates: [ 0.1049701300000000, 0.6049701300000000, 0.8950298700000000 ]
mass: 74.921600
- symbol: As # 87
coordinates: [ 0.6049701300000000, 0.8950298700000000, 0.1049701300000000 ]
mass: 74.921600
- symbol: As # 88
coordinates: [ 0.6450298700000000, 0.1450298700000000, 0.3549701300000000 ]
mass: 74.921600
- symbol: As # 89
coordinates: [ 0.3950298700000000, 0.1049701300000000, 0.1049701300000000 ]
mass: 74.921600
- symbol: As # 90
coordinates: [ 0.3950298700000000, 0.3950298700000000, 0.3950298700000000 ]
mass: 74.921600
- symbol: As # 91
coordinates: [ 0.3549701300000000, 0.6450298700000000, 0.1450298700000000 ]
mass: 74.921600
- symbol: As # 92
coordinates: [ 0.3549701300000000, 0.3549701300000000, 0.8549701300000000 ]
mass: 74.921600
- symbol: As # 93
coordinates: [ 0.6450298700000000, 0.3549701300000000, 0.1450298700000000 ]
mass: 74.921600
- symbol: As # 94
coordinates: [ 0.6049701300000000, 0.1049701300000000, 0.8950298700000000 ]
mass: 74.921600
- symbol: As # 95
coordinates: [ 0.1049701300000000, 0.3950298700000000, 0.1049701300000000 ]
mass: 74.921600
- symbol: As # 96
coordinates: [ 0.1450298700000000, 0.6450298700000000, 0.3549701300000000 ]
mass: 74.921600
- symbol: As # 97
coordinates: [ 0.3950298700000000, 0.6049701300000000, 0.6049701300000000 ]
mass: 74.921600
- symbol: As # 98
coordinates: [ 0.3950298700000000, 0.8950298700000000, 0.8950298700000000 ]
mass: 74.921600
- symbol: As # 99
coordinates: [ 0.3549701300000000, 0.1450298700000000, 0.6450298700000000 ]
mass: 74.921600
- symbol: As # 100
coordinates: [ 0.3549701300000000, 0.8549701300000000, 0.3549701300000000 ]
mass: 74.921600
- symbol: As # 101
coordinates: [ 0.6450298700000000, 0.8549701300000000, 0.6450298700000000 ]
mass: 74.921600
- symbol: As # 102
coordinates: [ 0.6049701300000000, 0.6049701300000000, 0.3950298700000000 ]
mass: 74.921600
- symbol: As # 103
coordinates: [ 0.1049701300000000, 0.8950298700000000, 0.6049701300000000 ]
mass: 74.921600
- symbol: As # 104
coordinates: [ 0.1450298700000000, 0.1450298700000000, 0.8549701300000000 ]
mass: 74.921600
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
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
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.