Materials id 542269 / Pr4(GeS4)3 / R3c (161)¶
- Date page updated: 2018-4-17
- Space group type: R3c (161) / R 3 -2”c
- Number of formula units (Z): 6
- Phonon raw data:
mp-542269-20180417.tar.lzma - Link to Materials Project: https://www.materialsproject.org/materials/mp-542269/
Phonon band structure¶
Phonon DOS¶
POSCAR.yaml¶
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 19.2198609299999994, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -9.6099304700000001, 16.6448878299999983, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 7.9220096299999998 ] # c
points:
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mass: 140.907650
- symbol: Pr # 2
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mass: 140.907650
- symbol: Pr # 3
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mass: 140.907650
- symbol: Pr # 4
coordinates: [ 0.4335203200000000, 0.1045724600000000, 0.5391256600000000 ]
mass: 140.907650
- symbol: Pr # 5
coordinates: [ 0.2287608800000000, 0.9956145300000000, 0.2057923300000000 ]
mass: 140.907650
- symbol: Pr # 6
coordinates: [ 0.2287608800000000, 0.2331463500000000, 0.7057923300000000 ]
mass: 140.907650
- symbol: Pr # 7
coordinates: [ 0.4335203200000000, 0.3289478600000000, 0.0391256600000000 ]
mass: 140.907650
- symbol: Pr # 8
coordinates: [ 0.3377188100000000, 0.4379057900000000, 0.3724589900000000 ]
mass: 140.907650
- symbol: Pr # 9
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3319401300000000 ]
mass: 140.907650
- symbol: Pr # 10
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8319401300000000 ]
mass: 140.907650
- symbol: Pr # 11
coordinates: [ 0.0043854700000000, 0.2331463500000000, 0.2057923300000000 ]
mass: 140.907650
- symbol: Pr # 12
coordinates: [ 0.1001869800000000, 0.4379057900000000, 0.8724589900000000 ]
mass: 140.907650
- symbol: Pr # 13
coordinates: [ 0.8954275400000000, 0.3289478600000000, 0.5391256600000000 ]
mass: 140.907650
- symbol: Pr # 14
coordinates: [ 0.8954275400000000, 0.5664796800000000, 0.0391256600000000 ]
mass: 140.907650
- symbol: Pr # 15
coordinates: [ 0.1001869800000000, 0.6622811900000000, 0.3724589900000000 ]
mass: 140.907650
- symbol: Pr # 16
coordinates: [ 0.0043854700000000, 0.7712391199999999, 0.7057923300000000 ]
mass: 140.907650
- symbol: Pr # 17
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6652734600000000 ]
mass: 140.907650
- symbol: Pr # 18
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1652734600000000 ]
mass: 140.907650
- symbol: Pr # 19
coordinates: [ 0.6710521400000000, 0.5664796800000000, 0.5391256600000000 ]
mass: 140.907650
- symbol: Pr # 20
coordinates: [ 0.7668536500000001, 0.7712391199999999, 0.2057923300000000 ]
mass: 140.907650
- symbol: Pr # 21
coordinates: [ 0.5620942100000000, 0.6622811900000000, 0.8724589900000000 ]
mass: 140.907650
- symbol: Pr # 22
coordinates: [ 0.5620942100000000, 0.8998130200000000, 0.3724589900000000 ]
mass: 140.907650
- symbol: Pr # 23
coordinates: [ 0.7668536500000001, 0.9956145300000000, 0.7057923300000000 ]
mass: 140.907650
- symbol: Pr # 24
coordinates: [ 0.6710521400000000, 0.1045724600000000, 0.0391256600000000 ]
mass: 140.907650
- symbol: Ge # 25
coordinates: [ 0.1995636600000000, 0.1867599500000000, 0.1513401900000000 ]
mass: 72.640000
- symbol: Ge # 26
coordinates: [ 0.4799067200000000, 0.3461370400000000, 0.4846735300000000 ]
mass: 72.640000
- symbol: Ge # 27
coordinates: [ 0.3205296300000000, 0.4671030100000000, 0.8180068600000000 ]
mass: 72.640000
- symbol: Ge # 28
coordinates: [ 0.3205296300000000, 0.8534266200000000, 0.3180068600000000 ]
mass: 72.640000
- symbol: Ge # 29
coordinates: [ 0.4799067200000000, 0.1337696800000000, 0.9846735300000000 ]
mass: 72.640000
- symbol: Ge # 30
coordinates: [ 0.1995636600000000, 0.0128037100000000, 0.6513401900000000 ]
mass: 72.640000
- symbol: Ge # 31
coordinates: [ 0.8662303200000000, 0.5200932800000000, 0.4846735300000000 ]
mass: 72.640000
- symbol: Ge # 32
coordinates: [ 0.1465733800000000, 0.6794703700000000, 0.8180068600000000 ]
mass: 72.640000
- symbol: Ge # 33
coordinates: [ 0.9871962900000000, 0.8004363400000000, 0.1513401900000000 ]
mass: 72.640000
- symbol: Ge # 34
coordinates: [ 0.9871962900000000, 0.1867599500000000, 0.6513401900000000 ]
mass: 72.640000
- symbol: Ge # 35
coordinates: [ 0.1465733800000000, 0.4671030100000000, 0.3180068600000000 ]
mass: 72.640000
- symbol: Ge # 36
coordinates: [ 0.8662303200000000, 0.3461370400000000, 0.9846735300000000 ]
mass: 72.640000
- symbol: Ge # 37
coordinates: [ 0.5328969900000000, 0.8534266200000000, 0.8180068600000000 ]
mass: 72.640000
- symbol: Ge # 38
coordinates: [ 0.8132400500000000, 0.0128037100000000, 0.1513401900000000 ]
mass: 72.640000
- symbol: Ge # 39
coordinates: [ 0.6538629600000000, 0.1337696800000000, 0.4846735300000000 ]
mass: 72.640000
- symbol: Ge # 40
coordinates: [ 0.6538629600000000, 0.5200932800000000, 0.9846735300000000 ]
mass: 72.640000
- symbol: Ge # 41
coordinates: [ 0.8132400500000000, 0.8004363400000000, 0.6513401900000000 ]
mass: 72.640000
- symbol: Ge # 42
coordinates: [ 0.5328969900000000, 0.6794703700000000, 0.3180068600000000 ]
mass: 72.640000
- symbol: S # 43
coordinates: [ 0.4889461000000000, 0.0449250000000000, 0.8231489400000001 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.2884083300000000, 0.1106877600000000, 0.4898156100000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.2226455700000000, 0.8443872300000000, 0.1564822800000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.2226455700000000, 0.3782583400000000, 0.6564822800000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.2884083300000000, 0.1777205700000000, 0.9898156100000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.4889461000000000, 0.4440211000000000, 0.3231489400000000 ]
mass: 32.065000
- symbol: S # 49
coordinates: [ 0.1240582700000000, 0.0613019600000000, 0.2498789700000000 ]
mass: 32.065000
- symbol: S # 50
coordinates: [ 0.2720313700000000, 0.7294229800000001, 0.9165456300000000 ]
mass: 32.065000
- symbol: S # 51
coordinates: [ 0.6039103600000000, 0.2092750600000000, 0.5832123000000000 ]
mass: 32.065000
- symbol: S # 52
coordinates: [ 0.6039103600000000, 0.3946352900000000, 0.0832123000000000 ]
mass: 32.065000
- symbol: S # 53
coordinates: [ 0.2720313700000000, 0.5426084000000000, 0.4165456300000000 ]
mass: 32.065000
- symbol: S # 54
coordinates: [ 0.1240582700000000, 0.0627563100000000, 0.7498789700000000 ]
mass: 32.065000
- symbol: S # 55
coordinates: [ 0.1122383600000000, 0.2003233500000000, 0.9932018100000000 ]
mass: 32.065000
- symbol: S # 56
coordinates: [ 0.4663433100000000, 0.2452483200000000, 0.3265351400000000 ]
mass: 32.065000
- symbol: S # 57
coordinates: [ 0.4214183400000000, 0.5544283100000000, 0.6598684800000000 ]
mass: 32.065000
- symbol: S # 58
coordinates: [ 0.4214183400000000, 0.8669900200000000, 0.1598684800000000 ]
mass: 32.065000
- symbol: S # 59
coordinates: [ 0.4663433100000000, 0.2210949800000000, 0.8265351399999999 ]
mass: 32.065000
- symbol: S # 60
coordinates: [ 0.1122383600000000, 0.9119149900000000, 0.4932018100000000 ]
mass: 32.065000
- symbol: S # 61
coordinates: [ 0.3960423700000000, 0.0558972000000000, 0.1842688200000000 ]
mass: 32.065000
- symbol: S # 62
coordinates: [ 0.2774361300000000, 0.0068118300000000, 0.8509354900000000 ]
mass: 32.065000
- symbol: S # 63
coordinates: [ 0.3265215000000000, 0.9372909699999999, 0.5176021600000000 ]
mass: 32.065000
- symbol: S # 64
coordinates: [ 0.3265215000000000, 0.3892305300000000, 0.0176021600000000 ]
mass: 32.065000
- symbol: S # 65
coordinates: [ 0.2774361300000000, 0.2706243000000000, 0.3509354900000000 ]
mass: 32.065000
- symbol: S # 66
coordinates: [ 0.3960423700000000, 0.3401451700000000, 0.6842688200000000 ]
mass: 32.065000
- symbol: S # 67
coordinates: [ 0.1556127700000000, 0.3782583400000000, 0.1564822800000000 ]
mass: 32.065000
- symbol: S # 68
coordinates: [ 0.9550750000000000, 0.4440211000000000, 0.8231489400000001 ]
mass: 32.065000
- symbol: S # 69
coordinates: [ 0.8893122400000000, 0.1777205700000000, 0.4898156100000000 ]
mass: 32.065000
- symbol: S # 70
coordinates: [ 0.8893122400000000, 0.7115916700000000, 0.9898156100000000 ]
mass: 32.065000
- symbol: S # 71
coordinates: [ 0.9550750000000000, 0.5110538999999999, 0.3231489400000000 ]
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- symbol: S # 81
coordinates: [ 0.0880850100000000, 0.8877616400000000, 0.9932018100000000 ]
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coordinates: [ 0.5559789000000001, 0.5110538999999999, 0.8231489400000001 ]
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mass: 32.065000
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
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
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.
