mp-23238-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 14.7198267900000008, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 12.4562378599999999 ] # c
points:
- symbol: I # 1
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- symbol: I # 2
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- symbol: I # 3
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- symbol: I # 4
coordinates: [ 0.7500000000000000, 0.6385632700000000, 0.7500000000000000 ]
mass: 126.904470
- symbol: I # 5
coordinates: [ 0.8763381099999999, 0.2249319200000000, 0.5145766600000000 ]
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- symbol: I # 6
coordinates: [ 0.1236618900000000, 0.2750680800000000, 0.0145766600000000 ]
mass: 126.904470
- symbol: I # 7
coordinates: [ 0.1236618900000000, 0.7249319200000000, 0.9854233400000000 ]
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- symbol: I # 8
coordinates: [ 0.8763381099999999, 0.7750680800000000, 0.4854233400000000 ]
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- symbol: I # 9
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- symbol: I # 10
coordinates: [ 0.8763381099999999, 0.7249319200000000, 0.9854233400000000 ]
mass: 126.904470
- symbol: I # 11
coordinates: [ 0.8763381099999999, 0.2750680800000000, 0.0145766600000000 ]
mass: 126.904470
- symbol: I # 12
coordinates: [ 0.1236618900000000, 0.2249319200000000, 0.5145766600000000 ]
mass: 126.904470
- symbol: I # 13
coordinates: [ 0.7582415700000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 126.904470
- symbol: I # 14
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- symbol: I # 15
coordinates: [ 0.2417584300000000, 0.5000000000000000, 0.5000000000000000 ]
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- symbol: I # 16
coordinates: [ 0.2582415700000000, 0.5000000000000000, 0.0000000000000000 ]
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- symbol: I # 17
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- symbol: I # 18
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- symbol: I # 19
coordinates: [ 0.0000000000000000, 0.6334509500000000, 0.7327499400000000 ]
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- symbol: I # 20
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- symbol: I # 21
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- symbol: I # 22
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- symbol: I # 23
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- symbol: I # 24
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- symbol: I # 25
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- symbol: I # 26
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- symbol: I # 27
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- symbol: I # 28
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- symbol: I # 29
coordinates: [ 0.7500000000000000, 0.1385632700000000, 0.7500000000000000 ]
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- symbol: I # 30
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- symbol: I # 31
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- symbol: I # 32
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- symbol: I # 33
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- symbol: I # 35
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- symbol: I # 36
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- symbol: I # 37
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- symbol: I # 38
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- symbol: I # 39
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- symbol: I # 40
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mass: 126.904470
- symbol: I # 41
coordinates: [ 0.2582415700000000, 0.0000000000000000, 0.5000000000000000 ]
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- symbol: I # 42
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mass: 126.904470
- symbol: I # 43
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- symbol: I # 44
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- symbol: I # 45
coordinates: [ 0.5000000000000000, 0.6334509500000000, 0.7672500600000000 ]
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- symbol: I # 46
coordinates: [ 0.5000000000000000, 0.8665490500000000, 0.2672500600000000 ]
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- symbol: I # 47
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- symbol: I # 48
coordinates: [ 0.5000000000000000, 0.3665490500000000, 0.2327499400000000 ]
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- symbol: I # 49
coordinates: [ 0.6229776500000000, 0.9041994300000000, 0.7592991800000000 ]
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- symbol: I # 50
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- symbol: I # 51
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- symbol: I # 52
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- symbol: I # 53
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- symbol: I # 54
coordinates: [ 0.1229776500000000, 0.9041994300000000, 0.7407008200000000 ]
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- symbol: I # 55
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mass: 126.904470
- symbol: I # 56
coordinates: [ 0.3770223500000000, 0.9041994300000000, 0.7592991800000000 ]
mass: 126.904470
- symbol: Ta # 57
coordinates: [ 0.0000000000000000, 0.1021690600000000, 0.4281279600000000 ]
mass: 180.947880
- symbol: Ta # 58
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- symbol: Ta # 59
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- symbol: Ta # 60
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mass: 180.947880
- symbol: Ta # 61
coordinates: [ 0.3962267200000000, 0.5536285800000000, 0.6070396700000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.1037732800000000, 0.4463714200000000, 0.1070396700000000 ]
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- symbol: Ta # 63
coordinates: [ 0.1037732800000000, 0.5536285800000000, 0.8929603300000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.3962267200000000, 0.4463714200000000, 0.3929603300000000 ]
mass: 180.947880
- symbol: Ta # 65
coordinates: [ 0.6037732800000000, 0.4463714200000000, 0.3929603300000000 ]
mass: 180.947880
- symbol: Ta # 66
coordinates: [ 0.8962267200000000, 0.5536285800000000, 0.8929603300000000 ]
mass: 180.947880
- symbol: Ta # 67
coordinates: [ 0.8962267200000000, 0.4463714200000000, 0.1070396700000000 ]
mass: 180.947880
- symbol: Ta # 68
coordinates: [ 0.6037732800000000, 0.5536285800000000, 0.6070396700000000 ]
mass: 180.947880
- symbol: Ta # 69
coordinates: [ 0.5000000000000000, 0.6021690600000000, 0.4281279600000000 ]
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- symbol: Ta # 70
coordinates: [ 0.5000000000000000, 0.8978309400000000, 0.9281279600000000 ]
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- symbol: Ta # 71
coordinates: [ 0.5000000000000000, 0.1021690600000000, 0.0718720400000000 ]
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- symbol: Ta # 72
coordinates: [ 0.5000000000000000, 0.3978309400000000, 0.5718720400000000 ]
mass: 180.947880
- symbol: Ta # 73
coordinates: [ 0.8962267200000000, 0.0536285800000000, 0.6070396700000000 ]
mass: 180.947880
- symbol: Ta # 74
coordinates: [ 0.6037732800000000, 0.9463714200000000, 0.1070396700000000 ]
mass: 180.947880
- symbol: Ta # 75
coordinates: [ 0.6037732800000000, 0.0536285800000000, 0.8929603300000000 ]
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- symbol: Ta # 76
coordinates: [ 0.8962267200000000, 0.9463714200000000, 0.3929603300000000 ]
mass: 180.947880
- symbol: Ta # 77
coordinates: [ 0.1037732800000000, 0.9463714200000000, 0.3929603300000000 ]
mass: 180.947880
- symbol: Ta # 78
coordinates: [ 0.3962267200000000, 0.0536285800000000, 0.8929603300000000 ]
mass: 180.947880
- symbol: Ta # 79
coordinates: [ 0.3962267200000000, 0.9463714200000000, 0.1070396700000000 ]
mass: 180.947880
- symbol: Ta # 80
coordinates: [ 0.1037732800000000, 0.0536285800000000, 0.6070396700000000 ]
mass: 180.947880
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
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.