Materials id 559602 / AgSb(S8F3)2 / C2/c (15)¶
- Date page updated: 2018-4-17
- Space group type: C2/c (15) / -C 2yc
- Number of formula units (Z): 4
- Phonon raw data:
mp-559602-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-559602/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 17.2436813999999998, 0.0000000000000000, -0.2792437200000000 ] # a
- [ 0.0000000000000000, 7.8847122000000001, 0.0000000000000000 ] # b
- [ -3.2936259899999998, 0.0000000000000000, 15.5927314399999997 ] # c
points:
- symbol: Ag # 1
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mass: 107.868200
- symbol: Ag # 2
coordinates: [ 0.0000000000000000, 0.1639876300000000, 0.7500000000000000 ]
mass: 107.868200
- symbol: Ag # 3
coordinates: [ 0.5000000000000000, 0.3360123700000000, 0.2500000000000000 ]
mass: 107.868200
- symbol: Ag # 4
coordinates: [ 0.5000000000000000, 0.6639876300000001, 0.7500000000000000 ]
mass: 107.868200
- symbol: Sb # 5
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 6
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 121.760000
- symbol: Sb # 7
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 121.760000
- symbol: Sb # 8
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 121.760000
- symbol: S # 9
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mass: 32.065000
- symbol: S # 10
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mass: 32.065000
- symbol: S # 11
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mass: 32.065000
- symbol: S # 12
coordinates: [ 0.3365529800000000, 0.7072803500000000, 0.8329832300000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.0994422500000000, 0.7951839200000000, 0.8318724800000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.4203038400000000, 0.4826512800000000, 0.3510017100000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.1310731400000000, 0.3597006200000000, 0.7585690300000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.0796961600000000, 0.0173487200000000, 0.6489982900000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.1310731400000000, 0.6402993800000000, 0.2585690300000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.3689268600000000, 0.8597006200000000, 0.7414309700000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.4005577500000000, 0.7048160800000000, 0.1681275200000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.0994422500000000, 0.2048160800000000, 0.3318724800000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.4203038400000000, 0.5173487200000000, 0.8510017100000000 ]
mass: 32.065000
- symbol: S # 22
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mass: 32.065000
- symbol: S # 23
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mass: 32.065000
- symbol: S # 24
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mass: 32.065000
- symbol: S # 25
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- symbol: S # 26
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mass: 32.065000
- symbol: S # 27
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mass: 32.065000
- symbol: S # 28
coordinates: [ 0.0796961600000000, 0.9826512800000000, 0.1489982900000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.1270363300000000, 0.7997727500000000, 0.7138514200000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.3729636700000000, 0.2997727500000000, 0.7861485800000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.3491939900000000, 0.3533603700000000, 0.0584327900000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.2946183800000000, 0.1826625100000000, 0.1228818700000000 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.2946183800000000, 0.8173374900000000, 0.6228818699999999 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.1888903900000000, 0.0936737100000000, 0.4222134100000000 ]
mass: 32.065000
- symbol: S # 35
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mass: 32.065000
- symbol: S # 36
coordinates: [ 0.2053816200000000, 0.6826625100000000, 0.3771181300000000 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.2053816200000000, 0.3173374900000000, 0.8771181300000001 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.3729636700000000, 0.7002272500000000, 0.2861485800000000 ]
mass: 32.065000
- symbol: S # 39
coordinates: [ 0.3365529800000000, 0.2927196500000000, 0.3329832300000000 ]
mass: 32.065000
- symbol: S # 40
coordinates: [ 0.3111096100000000, 0.4063262900000000, 0.5777865900000000 ]
mass: 32.065000
- symbol: S # 41
coordinates: [ 0.8111096100000000, 0.0936737100000000, 0.0777865900000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.6508060100000000, 0.3533603700000000, 0.4415672100000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.9005577500000000, 0.7951839200000000, 0.6681275200000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.8365529800000000, 0.2072803500000000, 0.8329832300000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.5994422500000000, 0.2951839200000000, 0.8318724800000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.9203038400000000, 0.9826512800000000, 0.3510017100000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.6310731400000000, 0.8597006200000000, 0.7585690300000000 ]
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- symbol: S # 48
coordinates: [ 0.5796961600000000, 0.5173487200000000, 0.6489982900000000 ]
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- symbol: S # 49
coordinates: [ 0.6310731400000000, 0.1402993800000000, 0.2585690300000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.8689268600000000, 0.3597006200000000, 0.7414309700000000 ]
mass: 32.065000
- symbol: S # 51
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mass: 32.065000
- symbol: S # 52
coordinates: [ 0.5994422500000000, 0.7048160800000000, 0.3318724800000000 ]
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- symbol: S # 53
coordinates: [ 0.9203038400000000, 0.0173487200000000, 0.8510017100000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.6888903900000000, 0.4063262900000000, 0.9222134100000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.8491939900000000, 0.1466396300000000, 0.5584327900000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.6634470200000000, 0.2927196500000000, 0.1670167700000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.6508060100000000, 0.6466396300000000, 0.9415672100000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.6634470200000000, 0.7072803500000000, 0.6670167700000000 ]
mass: 32.065000
- symbol: S # 59
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mass: 32.065000
- symbol: S # 60
coordinates: [ 0.5796961600000000, 0.4826512800000000, 0.1489982900000000 ]
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- symbol: S # 61
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mass: 32.065000
- symbol: S # 62
coordinates: [ 0.8729636700000000, 0.7997727500000000, 0.7861485800000000 ]
mass: 32.065000
- symbol: S # 63
coordinates: [ 0.8491939900000000, 0.8533603700000000, 0.0584327900000000 ]
mass: 32.065000
- symbol: S # 64
coordinates: [ 0.7946183800000000, 0.6826625100000000, 0.1228818700000000 ]
mass: 32.065000
- symbol: S # 65
coordinates: [ 0.7946183800000000, 0.3173374900000000, 0.6228818699999999 ]
mass: 32.065000
- symbol: S # 66
coordinates: [ 0.6888903900000000, 0.5936737100000000, 0.4222134100000000 ]
mass: 32.065000
- symbol: S # 67
coordinates: [ 0.8689268600000000, 0.6402993800000000, 0.2414309700000000 ]
mass: 32.065000
- symbol: S # 68
coordinates: [ 0.7053816200000000, 0.1826625100000000, 0.3771181300000000 ]
mass: 32.065000
- symbol: S # 69
coordinates: [ 0.7053816200000000, 0.8173374900000000, 0.8771181300000001 ]
mass: 32.065000
- symbol: S # 70
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- symbol: S # 71
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- symbol: S # 72
coordinates: [ 0.8111096100000000, 0.9063262900000000, 0.5777865900000000 ]
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- symbol: F # 73
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mass: 18.998403
- symbol: F # 74
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- symbol: F # 75
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- symbol: F # 76
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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.
