Materials id 542269 / Pr4(GeS4)3 / R3c (161)

Phonon band structure

../../_images/mp-542269-band.png

Phonon DOS

../../_images/mp-542269-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542269-tprops.png

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:
- symbol: Pr # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9986068000000000 ]
  mass: 140.907650
- symbol: Pr # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4986068000000000 ]
  mass: 140.907650
- symbol: Pr # 3
  coordinates: [  0.3377188100000000,  0.8998130200000000,  0.8724589900000000 ]
  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 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.1556127700000000,  0.7773544300000000,  0.6564822800000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.7907249400000000,  0.3946352900000000,  0.5832123000000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.9386980400000000,  0.0627563100000000,  0.2498789700000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.2705770200000000,  0.5426084000000000,  0.9165456300000000 ]
  mass: 32.065000
- symbol: S  # 76
  coordinates: [  0.2705770200000000,  0.7279686300000000,  0.4165456300000000 ]
  mass: 32.065000
- symbol: S  # 77
  coordinates: [  0.9386980400000000,  0.8759417300000000,  0.7498789700000000 ]
  mass: 32.065000
- symbol: S  # 78
  coordinates: [  0.7907249400000000,  0.3960896400000000,  0.0832123000000000 ]
  mass: 32.065000
- symbol: S  # 79
  coordinates: [  0.7789050199999999,  0.5336566900000000,  0.3265351400000000 ]
  mass: 32.065000
- symbol: S  # 80
  coordinates: [  0.1330099800000000,  0.5785816600000000,  0.6598684800000000 ]
  mass: 32.065000
- symbol: S  # 81
  coordinates: [  0.0880850100000000,  0.8877616400000000,  0.9932018100000000 ]
  mass: 32.065000
- symbol: S  # 82
  coordinates: [  0.0880850100000000,  0.2003233500000000,  0.4932018100000000 ]
  mass: 32.065000
- symbol: S  # 83
  coordinates: [  0.1330099800000000,  0.5544283100000000,  0.1598684800000000 ]
  mass: 32.065000
- symbol: S  # 84
  coordinates: [  0.7789050199999999,  0.2452483200000000,  0.8265351399999999 ]
  mass: 32.065000
- symbol: S  # 85
  coordinates: [  0.0627090300000000,  0.3892305300000000,  0.5176021600000000 ]
  mass: 32.065000
- symbol: S  # 86
  coordinates: [  0.9441028000000000,  0.3401451700000000,  0.1842688200000000 ]
  mass: 32.065000
- symbol: S  # 87
  coordinates: [  0.9931881700000000,  0.2706243000000000,  0.8509354900000000 ]
  mass: 32.065000
- symbol: S  # 88
  coordinates: [  0.9931881700000000,  0.7225638700000000,  0.3509354900000000 ]
  mass: 32.065000
- symbol: S  # 89
  coordinates: [  0.9441028000000000,  0.6039576300000000,  0.6842688200000000 ]
  mass: 32.065000
- symbol: S  # 90
  coordinates: [  0.0627090300000000,  0.6734785000000000,  0.0176021600000000 ]
  mass: 32.065000
- symbol: S  # 91
  coordinates: [  0.8222794300000000,  0.7115916700000000,  0.4898156100000000 ]
  mass: 32.065000
- symbol: S  # 92
  coordinates: [  0.6217416600000000,  0.7773544300000000,  0.1564822800000000 ]
  mass: 32.065000
- symbol: S  # 93
  coordinates: [  0.5559789000000001,  0.5110538999999999,  0.8231489400000001 ]
  mass: 32.065000
- symbol: S  # 94
  coordinates: [  0.5559789000000001,  0.0449250000000000,  0.3231489400000000 ]
  mass: 32.065000
- symbol: S  # 95
  coordinates: [  0.6217416600000000,  0.8443872300000000,  0.6564822800000000 ]
  mass: 32.065000
- symbol: S  # 96
  coordinates: [  0.8222794300000000,  0.1106877600000000,  0.9898156100000000 ]
  mass: 32.065000
- symbol: S  # 97
  coordinates: [  0.4573916000000000,  0.7279686300000000,  0.9165456300000000 ]
  mass: 32.065000
- symbol: S  # 98
  coordinates: [  0.6053647100000000,  0.3960896400000000,  0.5832123000000000 ]
  mass: 32.065000
- symbol: S  # 99
  coordinates: [  0.9372436900000000,  0.8759417300000000,  0.2498789700000000 ]
  mass: 32.065000
- symbol: S  # 100
  coordinates: [  0.9372436900000000,  0.0613019600000000,  0.7498789700000000 ]
  mass: 32.065000
- symbol: S  # 101
  coordinates: [  0.6053647100000000,  0.2092750600000000,  0.0832123000000000 ]
  mass: 32.065000
- symbol: S  # 102
  coordinates: [  0.4573916000000000,  0.7294229800000001,  0.4165456300000000 ]
  mass: 32.065000
- symbol: S  # 103
  coordinates: [  0.4455716900000000,  0.8669900200000000,  0.6598684800000000 ]
  mass: 32.065000
- symbol: S  # 104
  coordinates: [  0.7996766500000000,  0.9119149900000000,  0.9932018100000000 ]
  mass: 32.065000
- symbol: S  # 105
  coordinates: [  0.7547516800000000,  0.2210949800000000,  0.3265351400000000 ]
  mass: 32.065000
- symbol: S  # 106
  coordinates: [  0.7547516800000000,  0.5336566900000000,  0.8265351399999999 ]
  mass: 32.065000
- symbol: S  # 107
  coordinates: [  0.7996766500000000,  0.8877616400000000,  0.4932018100000000 ]
  mass: 32.065000
- symbol: S  # 108
  coordinates: [  0.4455716900000000,  0.5785816600000000,  0.1598684800000000 ]
  mass: 32.065000
- symbol: S  # 109
  coordinates: [  0.7293757000000000,  0.7225638700000000,  0.8509354900000000 ]
  mass: 32.065000
- symbol: S  # 110
  coordinates: [  0.6107694700000000,  0.6734785000000000,  0.5176021600000000 ]
  mass: 32.065000
- symbol: S  # 111
  coordinates: [  0.6598548300000000,  0.6039576300000000,  0.1842688200000000 ]
  mass: 32.065000
- symbol: S  # 112
  coordinates: [  0.6598548300000000,  0.0558972000000000,  0.6842688200000000 ]
  mass: 32.065000
- symbol: S  # 113
  coordinates: [  0.6107694700000000,  0.9372909699999999,  0.0176021600000000 ]
  mass: 32.065000
- symbol: S  # 114
  coordinates: [  0.7293757000000000,  0.0068118300000000,  0.3509354900000000 ]
  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.

license