mp-541953-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.8549214400000000, 0.0000000000000000, 0.0713104500000000 ] # a
- [ 0.0000000000000000, 18.7449295999999990, 0.0000000000000000 ] # b
- [ -3.2919680499999999, 0.0000000000000000, 14.6438755999999994 ] # c
points:
- symbol: Rb # 1
coordinates: [ 0.3995527600000000, 0.8509200099999999, 0.5718195600000000 ]
mass: 85.467800
- symbol: Rb # 2
coordinates: [ 0.6004472400000000, 0.8509200099999999, 0.9281804400000000 ]
mass: 85.467800
- symbol: Rb # 3
coordinates: [ 0.6004472400000000, 0.1490799900000000, 0.4281804400000000 ]
mass: 85.467800
- symbol: Rb # 4
coordinates: [ 0.3995527600000000, 0.1490799900000000, 0.0718195600000000 ]
mass: 85.467800
- symbol: Rb # 5
coordinates: [ 0.3846338400000000, 0.3660819400000000, 0.6308933600000000 ]
mass: 85.467800
- symbol: Rb # 6
coordinates: [ 0.6153661600000000, 0.3660819400000000, 0.8691066400000000 ]
mass: 85.467800
- symbol: Rb # 7
coordinates: [ 0.6153661600000000, 0.6339180599999999, 0.3691066400000000 ]
mass: 85.467800
- symbol: Rb # 8
coordinates: [ 0.3846338400000000, 0.6339180599999999, 0.1308933600000000 ]
mass: 85.467800
- symbol: Rb # 9
coordinates: [ 0.8995527600000000, 0.3509200100000000, 0.5718195600000000 ]
mass: 85.467800
- symbol: Rb # 10
coordinates: [ 0.1004472400000000, 0.3509200100000000, 0.9281804400000000 ]
mass: 85.467800
- symbol: Rb # 11
coordinates: [ 0.1004472400000000, 0.6490799900000001, 0.4281804400000000 ]
mass: 85.467800
- symbol: Rb # 12
coordinates: [ 0.8995527600000000, 0.6490799900000001, 0.0718195600000000 ]
mass: 85.467800
- symbol: Rb # 13
coordinates: [ 0.8846338400000000, 0.8660819400000001, 0.6308933600000000 ]
mass: 85.467800
- symbol: Rb # 14
coordinates: [ 0.1153661600000000, 0.8660819400000001, 0.8691066400000000 ]
mass: 85.467800
- symbol: Rb # 15
coordinates: [ 0.1153661600000000, 0.1339180600000000, 0.3691066400000000 ]
mass: 85.467800
- symbol: Rb # 16
coordinates: [ 0.8846338400000000, 0.1339180600000000, 0.1308933600000000 ]
mass: 85.467800
- symbol: Zr # 17
coordinates: [ 0.6772399700000000, 0.1172107900000000, 0.7712332200000001 ]
mass: 91.224000
- symbol: Zr # 18
coordinates: [ 0.3227600300000000, 0.1172107900000000, 0.7287667799999999 ]
mass: 91.224000
- symbol: Zr # 19
coordinates: [ 0.3227600300000000, 0.8827892100000000, 0.2287667800000000 ]
mass: 91.224000
- symbol: Zr # 20
coordinates: [ 0.6772399700000000, 0.8827892100000000, 0.2712332200000000 ]
mass: 91.224000
- symbol: Zr # 21
coordinates: [ 0.5000000000000000, 0.6115407000000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 22
coordinates: [ 0.5000000000000000, 0.3884593000000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 23
coordinates: [ 0.1772399700000000, 0.6172107900000000, 0.7712332200000001 ]
mass: 91.224000
- symbol: Zr # 24
coordinates: [ 0.8227600300000000, 0.6172107900000000, 0.7287667799999999 ]
mass: 91.224000
- symbol: Zr # 25
coordinates: [ 0.8227600300000000, 0.3827892100000000, 0.2287667800000000 ]
mass: 91.224000
- symbol: Zr # 26
coordinates: [ 0.1772399700000000, 0.3827892100000000, 0.2712332200000000 ]
mass: 91.224000
- symbol: Zr # 27
coordinates: [ 0.0000000000000000, 0.1115407000000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 28
coordinates: [ 0.0000000000000000, 0.8884593000000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Te # 29
coordinates: [ 0.7979013300000000, 0.0516126500000000, 0.6270050600000000 ]
mass: 127.600000
- symbol: Te # 30
coordinates: [ 0.2020986700000000, 0.0516126500000000, 0.8729949400000000 ]
mass: 127.600000
- symbol: Te # 31
coordinates: [ 0.2020986700000000, 0.9483873500000000, 0.3729949400000000 ]
mass: 127.600000
- symbol: Te # 32
coordinates: [ 0.7979013300000000, 0.9483873500000000, 0.1270050600000000 ]
mass: 127.600000
- symbol: Te # 33
coordinates: [ 0.4515296800000000, 0.6497615100000000, 0.5550746900000000 ]
mass: 127.600000
- symbol: Te # 34
coordinates: [ 0.5484703200000000, 0.6497615100000000, 0.9449253100000000 ]
mass: 127.600000
- symbol: Te # 35
coordinates: [ 0.5484703200000000, 0.3502384900000000, 0.4449253100000000 ]
mass: 127.600000
- symbol: Te # 36
coordinates: [ 0.4515296800000000, 0.3502384900000000, 0.0550746900000000 ]
mass: 127.600000
- symbol: Te # 37
coordinates: [ 0.1227152400000000, 0.0383253700000000, 0.6247224800000000 ]
mass: 127.600000
- symbol: Te # 38
coordinates: [ 0.8772847600000000, 0.0383253700000000, 0.8752775200000000 ]
mass: 127.600000
- symbol: Te # 39
coordinates: [ 0.8772847600000000, 0.9616746300000000, 0.3752775200000000 ]
mass: 127.600000
- symbol: Te # 40
coordinates: [ 0.1227152400000000, 0.9616746300000000, 0.1247224800000000 ]
mass: 127.600000
- symbol: Te # 41
coordinates: [ 0.3192902600000000, 0.9604467800000001, 0.7584953700000000 ]
mass: 127.600000
- symbol: Te # 42
coordinates: [ 0.6807097400000000, 0.9604467800000001, 0.7415046300000000 ]
mass: 127.600000
- symbol: Te # 43
coordinates: [ 0.6807097400000000, 0.0395532200000000, 0.2415046300000000 ]
mass: 127.600000
- symbol: Te # 44
coordinates: [ 0.3192902600000000, 0.0395532200000000, 0.2584953700000000 ]
mass: 127.600000
- symbol: Te # 45
coordinates: [ 0.3510894500000000, 0.7325310800000000, 0.7839456100000000 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.6489105500000000, 0.7325310800000000, 0.7160543900000000 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.6489105500000000, 0.2674689200000000, 0.2160543900000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.3510894500000000, 0.2674689200000000, 0.2839456100000000 ]
mass: 127.600000
- symbol: Te # 49
coordinates: [ 0.6402235600000000, 0.2427683400000000, 0.6575302600000000 ]
mass: 127.600000
- symbol: Te # 50
coordinates: [ 0.3597764400000000, 0.2427683400000000, 0.8424697400000000 ]
mass: 127.600000
- symbol: Te # 51
coordinates: [ 0.3597764400000000, 0.7572316600000000, 0.3424697400000000 ]
mass: 127.600000
- symbol: Te # 52
coordinates: [ 0.6402235600000000, 0.7572316600000000, 0.1575302600000000 ]
mass: 127.600000
- symbol: Te # 53
coordinates: [ 0.4864077100000000, 0.0658895600000000, 0.6224215400000001 ]
mass: 127.600000
- symbol: Te # 54
coordinates: [ 0.5135922900000000, 0.0658895600000000, 0.8775784599999999 ]
mass: 127.600000
- symbol: Te # 55
coordinates: [ 0.5135922900000000, 0.9341104400000000, 0.3775784600000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.4864077100000000, 0.9341104400000000, 0.1224215400000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.3515249700000000, 0.1857490000000000, 0.5564319500000000 ]
mass: 127.600000
- symbol: Te # 58
coordinates: [ 0.6484750300000000, 0.1857490000000000, 0.9435680500000000 ]
mass: 127.600000
- symbol: Te # 59
coordinates: [ 0.6484750300000000, 0.8142509999999999, 0.4435680500000000 ]
mass: 127.600000
- symbol: Te # 60
coordinates: [ 0.3515249700000000, 0.8142509999999999, 0.0564319500000000 ]
mass: 127.600000
- symbol: Te # 61
coordinates: [ 0.2979013300000000, 0.5516126500000000, 0.6270050600000000 ]
mass: 127.600000
- symbol: Te # 62
coordinates: [ 0.7020986700000000, 0.5516126500000000, 0.8729949400000000 ]
mass: 127.600000
- symbol: Te # 63
coordinates: [ 0.7020986700000000, 0.4483873500000000, 0.3729949400000000 ]
mass: 127.600000
- symbol: Te # 64
coordinates: [ 0.2979013300000000, 0.4483873500000000, 0.1270050600000000 ]
mass: 127.600000
- symbol: Te # 65
coordinates: [ 0.9515296800000000, 0.1497615100000000, 0.5550746900000000 ]
mass: 127.600000
- symbol: Te # 66
coordinates: [ 0.0484703200000000, 0.1497615100000000, 0.9449253100000000 ]
mass: 127.600000
- symbol: Te # 67
coordinates: [ 0.0484703200000000, 0.8502384900000000, 0.4449253100000000 ]
mass: 127.600000
- symbol: Te # 68
coordinates: [ 0.9515296800000000, 0.8502384900000000, 0.0550746900000000 ]
mass: 127.600000
- symbol: Te # 69
coordinates: [ 0.6227152400000000, 0.5383253700000000, 0.6247224800000000 ]
mass: 127.600000
- symbol: Te # 70
coordinates: [ 0.3772847600000000, 0.5383253700000000, 0.8752775200000000 ]
mass: 127.600000
- symbol: Te # 71
coordinates: [ 0.3772847600000000, 0.4616746300000000, 0.3752775200000000 ]
mass: 127.600000
- symbol: Te # 72
coordinates: [ 0.6227152400000000, 0.4616746300000000, 0.1247224800000000 ]
mass: 127.600000
- symbol: Te # 73
coordinates: [ 0.8192902600000000, 0.4604467800000000, 0.7584953700000000 ]
mass: 127.600000
- symbol: Te # 74
coordinates: [ 0.1807097400000000, 0.4604467800000000, 0.7415046300000000 ]
mass: 127.600000
- symbol: Te # 75
coordinates: [ 0.1807097400000000, 0.5395532199999999, 0.2415046300000000 ]
mass: 127.600000
- symbol: Te # 76
coordinates: [ 0.8192902600000000, 0.5395532199999999, 0.2584953700000000 ]
mass: 127.600000
- symbol: Te # 77
coordinates: [ 0.8510894500000000, 0.2325310800000000, 0.7839456100000000 ]
mass: 127.600000
- symbol: Te # 78
coordinates: [ 0.1489105500000000, 0.2325310800000000, 0.7160543900000000 ]
mass: 127.600000
- symbol: Te # 79
coordinates: [ 0.1489105500000000, 0.7674689200000000, 0.2160543900000000 ]
mass: 127.600000
- symbol: Te # 80
coordinates: [ 0.8510894500000000, 0.7674689200000000, 0.2839456100000000 ]
mass: 127.600000
- symbol: Te # 81
coordinates: [ 0.1402235600000000, 0.7427683400000000, 0.6575302600000000 ]
mass: 127.600000
- symbol: Te # 82
coordinates: [ 0.8597764400000000, 0.7427683400000000, 0.8424697400000000 ]
mass: 127.600000
- symbol: Te # 83
coordinates: [ 0.8597764400000000, 0.2572316600000000, 0.3424697400000000 ]
mass: 127.600000
- symbol: Te # 84
coordinates: [ 0.1402235600000000, 0.2572316600000000, 0.1575302600000000 ]
mass: 127.600000
- symbol: Te # 85
coordinates: [ 0.9864077100000000, 0.5658895600000000, 0.6224215400000001 ]
mass: 127.600000
- symbol: Te # 86
coordinates: [ 0.0135922900000000, 0.5658895600000000, 0.8775784599999999 ]
mass: 127.600000
- symbol: Te # 87
coordinates: [ 0.0135922900000000, 0.4341104400000000, 0.3775784600000000 ]
mass: 127.600000
- symbol: Te # 88
coordinates: [ 0.9864077100000000, 0.4341104400000000, 0.1224215400000000 ]
mass: 127.600000
- symbol: Te # 89
coordinates: [ 0.8515249700000000, 0.6857490000000001, 0.5564319500000000 ]
mass: 127.600000
- symbol: Te # 90
coordinates: [ 0.1484750300000000, 0.6857490000000001, 0.9435680500000000 ]
mass: 127.600000
- symbol: Te # 91
coordinates: [ 0.1484750300000000, 0.3142510000000000, 0.4435680500000000 ]
mass: 127.600000
- symbol: Te # 92
coordinates: [ 0.8515249700000000, 0.3142510000000000, 0.0564319500000000 ]
mass: 127.600000
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
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.