Materials id 554408 / CsAgSb4S7 / C2/c (15)

Phonon band structure

../../_images/mp-554408-band.png

Phonon DOS

../../_images/mp-554408-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-554408-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    25.7443686599999992,     0.0000000000000000,    -0.1516926200000000 ] # a
- [     0.0000000000000000,     8.7317533300000001,     0.0000000000000000 ] # b
- [    -1.6062721099999999,     0.0000000000000000,    11.8599992800000003 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.5000000000000000,  0.1612486500000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.0000000000000000,  0.3387513500000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.0000000000000000,  0.6612486500000000,  0.2500000000000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.5000000000000000,  0.8387513500000000,  0.7500000000000000 ]
  mass: 132.905452
- symbol: Ag # 9
  coordinates: [  0.7458770600000000,  0.0971585400000000,  0.3190599600000000 ]
  mass: 107.868200
- symbol: Ag # 10
  coordinates: [  0.7541229400000000,  0.4028414600000000,  0.6809400400000000 ]
  mass: 107.868200
- symbol: Ag # 11
  coordinates: [  0.7458770600000000,  0.9028414600000000,  0.8190599600000000 ]
  mass: 107.868200
- symbol: Ag # 12
  coordinates: [  0.7541229400000000,  0.5971585400000000,  0.1809400400000000 ]
  mass: 107.868200
- symbol: Ag # 13
  coordinates: [  0.2458770600000000,  0.5971585400000000,  0.3190599600000000 ]
  mass: 107.868200
- symbol: Ag # 14
  coordinates: [  0.2541229400000000,  0.9028414600000000,  0.6809400400000000 ]
  mass: 107.868200
- symbol: Ag # 15
  coordinates: [  0.2458770600000000,  0.4028414600000000,  0.8190599600000000 ]
  mass: 107.868200
- symbol: Ag # 16
  coordinates: [  0.2541229400000000,  0.0971585400000000,  0.1809400400000000 ]
  mass: 107.868200
- symbol: Sb # 17
  coordinates: [  0.8541683799999999,  0.8857774600000000,  0.1759915400000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.6453287800000000,  0.9049078200000000,  0.0776477300000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.6453287800000000,  0.0950921800000000,  0.5776477300000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.8541683799999999,  0.1142225400000000,  0.6759915399999999 ]
  mass: 121.760000
- symbol: Sb # 21
  coordinates: [  0.5707289300000000,  0.4488385100000000,  0.5879220100000000 ]
  mass: 121.760000
- symbol: Sb # 22
  coordinates: [  0.5795156200000000,  0.8012536400000000,  0.3790335900000000 ]
  mass: 121.760000
- symbol: Sb # 23
  coordinates: [  0.8546712200000000,  0.5950921800000000,  0.9223522700000000 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.6458316200000001,  0.3857774600000000,  0.3240084600000000 ]
  mass: 121.760000
- symbol: Sb # 25
  coordinates: [  0.8546712200000000,  0.4049078200000000,  0.4223522700000000 ]
  mass: 121.760000
- symbol: Sb # 26
  coordinates: [  0.5707289300000000,  0.5511614900000000,  0.0879220100000000 ]
  mass: 121.760000
- symbol: Sb # 27
  coordinates: [  0.9292710700000000,  0.0511614900000000,  0.4120779900000000 ]
  mass: 121.760000
- symbol: Sb # 28
  coordinates: [  0.9204843800000000,  0.3012536400000000,  0.1209664100000000 ]
  mass: 121.760000
- symbol: Sb # 29
  coordinates: [  0.6458316200000001,  0.6142225400000000,  0.8240084600000001 ]
  mass: 121.760000
- symbol: Sb # 30
  coordinates: [  0.9204843800000000,  0.6987463600000000,  0.6209664100000000 ]
  mass: 121.760000
- symbol: Sb # 31
  coordinates: [  0.5795156200000000,  0.1987463600000000,  0.8790335900000000 ]
  mass: 121.760000
- symbol: Sb # 32
  coordinates: [  0.9292710700000000,  0.9488385100000000,  0.9120779900000000 ]
  mass: 121.760000
- symbol: Sb # 33
  coordinates: [  0.3541683800000000,  0.3857774600000000,  0.1759915400000000 ]
  mass: 121.760000
- symbol: Sb # 34
  coordinates: [  0.1453287800000000,  0.4049078200000000,  0.0776477300000000 ]
  mass: 121.760000
- symbol: Sb # 35
  coordinates: [  0.1453287800000000,  0.5950921800000000,  0.5776477300000000 ]
  mass: 121.760000
- symbol: Sb # 36
  coordinates: [  0.3541683800000000,  0.6142225400000000,  0.6759915399999999 ]
  mass: 121.760000
- symbol: Sb # 37
  coordinates: [  0.0707289300000000,  0.9488385100000000,  0.5879220100000000 ]
  mass: 121.760000
- symbol: Sb # 38
  coordinates: [  0.0795156200000000,  0.3012536400000000,  0.3790335900000000 ]
  mass: 121.760000
- symbol: Sb # 39
  coordinates: [  0.3546712200000000,  0.0950921800000000,  0.9223522700000000 ]
  mass: 121.760000
- symbol: Sb # 40
  coordinates: [  0.1458316200000000,  0.8857774600000000,  0.3240084600000000 ]
  mass: 121.760000
- symbol: Sb # 41
  coordinates: [  0.3546712200000000,  0.9049078200000000,  0.4223522700000000 ]
  mass: 121.760000
- symbol: Sb # 42
  coordinates: [  0.0707289300000000,  0.0511614900000000,  0.0879220100000000 ]
  mass: 121.760000
- symbol: Sb # 43
  coordinates: [  0.4292710700000000,  0.5511614900000000,  0.4120779900000000 ]
  mass: 121.760000
- symbol: Sb # 44
  coordinates: [  0.4204843800000000,  0.8012536400000000,  0.1209664100000000 ]
  mass: 121.760000
- symbol: Sb # 45
  coordinates: [  0.1458316200000000,  0.1142225400000000,  0.8240084600000001 ]
  mass: 121.760000
- symbol: Sb # 46
  coordinates: [  0.4204843800000000,  0.1987463600000000,  0.6209664100000000 ]
  mass: 121.760000
- symbol: Sb # 47
  coordinates: [  0.0795156200000000,  0.6987463600000000,  0.8790335900000000 ]
  mass: 121.760000
- symbol: Sb # 48
  coordinates: [  0.4292710700000000,  0.4488385100000000,  0.9120779900000000 ]
  mass: 121.760000
- symbol: S  # 49
  coordinates: [  0.6501067800000000,  0.6793841500000000,  0.2914086600000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8350700700000000,  0.9042127100000000,  0.9661992200000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.9505198700000000,  0.6743745900000000,  0.9463873600000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7395133900000000,  0.3839060800000000,  0.3075087400000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.7604866100000000,  0.8839060800000000,  0.1924912600000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.6140195700000000,  0.1966927100000000,  0.0790891700000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.8859804300000000,  0.3033072900000000,  0.9209108300000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.5384902900000000,  0.5270206200000001,  0.3876970500000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.5494801300000000,  0.1743745900000000,  0.5536126400000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.9505198700000000,  0.3256254100000000,  0.4463873600000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.7604866100000000,  0.1160939200000000,  0.6924912600000001 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.7395133900000000,  0.6160939200000000,  0.8075087399999999 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.9615097100000000,  0.0270206200000000,  0.1123029500000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.8498932200000000,  0.1793841500000000,  0.2085913400000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.9615097100000000,  0.9729793799999999,  0.6123029500000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.6525126500000000,  0.0567436600000000,  0.3752827000000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.8859804300000000,  0.6966927100000000,  0.4209108300000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.8474873500000000,  0.4432563400000000,  0.6247173000000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.6649299300000000,  0.4042127100000000,  0.5338007800000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.8350700700000000,  0.0957872900000000,  0.4661992200000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.5494801300000000,  0.8256254100000000,  0.0536126400000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.8474873500000000,  0.5567436600000000,  0.1247173000000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.5384902900000000,  0.4729793800000000,  0.8876970500000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.6525126500000000,  0.9432563400000000,  0.8752827000000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.6501067800000000,  0.3206158500000000,  0.7914086600000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.8498932200000000,  0.8206158500000000,  0.7085913400000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.6140195700000000,  0.8033072900000000,  0.5790891700000000 ]
  mass: 32.065000
- symbol: S  # 76
  coordinates: [  0.6649299300000000,  0.5957872900000000,  0.0338007800000000 ]
  mass: 32.065000
- symbol: S  # 77
  coordinates: [  0.1501067800000000,  0.1793841500000000,  0.2914086600000000 ]
  mass: 32.065000
- symbol: S  # 78
  coordinates: [  0.3350700700000000,  0.4042127100000000,  0.9661992200000000 ]
  mass: 32.065000
- symbol: S  # 79
  coordinates: [  0.4505198700000000,  0.1743745900000000,  0.9463873600000000 ]
  mass: 32.065000
- symbol: S  # 80
  coordinates: [  0.2395133900000000,  0.8839060800000000,  0.3075087400000000 ]
  mass: 32.065000
- symbol: S  # 81
  coordinates: [  0.2604866100000000,  0.3839060800000000,  0.1924912600000000 ]
  mass: 32.065000
- symbol: S  # 82
  coordinates: [  0.1140195700000000,  0.6966927100000000,  0.0790891700000000 ]
  mass: 32.065000
- symbol: S  # 83
  coordinates: [  0.3859804300000000,  0.8033072900000000,  0.9209108300000000 ]
  mass: 32.065000
- symbol: S  # 84
  coordinates: [  0.0384902900000000,  0.0270206200000000,  0.3876970500000000 ]
  mass: 32.065000
- symbol: S  # 85
  coordinates: [  0.0494801300000000,  0.6743745900000000,  0.5536126400000000 ]
  mass: 32.065000
- symbol: S  # 86
  coordinates: [  0.4505198700000000,  0.8256254100000000,  0.4463873600000000 ]
  mass: 32.065000
- symbol: S  # 87
  coordinates: [  0.2604866100000000,  0.6160939200000000,  0.6924912600000001 ]
  mass: 32.065000
- symbol: S  # 88
  coordinates: [  0.2395133900000000,  0.1160939200000000,  0.8075087399999999 ]
  mass: 32.065000
- symbol: S  # 89
  coordinates: [  0.4615097100000000,  0.5270206200000001,  0.1123029500000000 ]
  mass: 32.065000
- symbol: S  # 90
  coordinates: [  0.3498932200000000,  0.6793841500000000,  0.2085913400000000 ]
  mass: 32.065000
- symbol: S  # 91
  coordinates: [  0.4615097100000000,  0.4729793800000000,  0.6123029500000000 ]
  mass: 32.065000
- symbol: S  # 92
  coordinates: [  0.1525126500000000,  0.5567436600000000,  0.3752827000000000 ]
  mass: 32.065000
- symbol: S  # 93
  coordinates: [  0.3859804300000000,  0.1966927100000000,  0.4209108300000000 ]
  mass: 32.065000
- symbol: S  # 94
  coordinates: [  0.3474873500000000,  0.9432563400000000,  0.6247173000000000 ]
  mass: 32.065000
- symbol: S  # 95
  coordinates: [  0.1649299300000000,  0.9042127100000000,  0.5338007800000000 ]
  mass: 32.065000
- symbol: S  # 96
  coordinates: [  0.3350700700000000,  0.5957872900000000,  0.4661992200000000 ]
  mass: 32.065000
- symbol: S  # 97
  coordinates: [  0.0494801300000000,  0.3256254100000000,  0.0536126400000000 ]
  mass: 32.065000
- symbol: S  # 98
  coordinates: [  0.3474873500000000,  0.0567436600000000,  0.1247173000000000 ]
  mass: 32.065000
- symbol: S  # 99
  coordinates: [  0.0384902900000000,  0.9729793799999999,  0.8876970500000000 ]
  mass: 32.065000
- symbol: S  # 100
  coordinates: [  0.1525126500000000,  0.4432563400000000,  0.8752827000000000 ]
  mass: 32.065000
- symbol: S  # 101
  coordinates: [  0.1501067800000000,  0.8206158500000000,  0.7914086600000000 ]
  mass: 32.065000
- symbol: S  # 102
  coordinates: [  0.3498932200000000,  0.3206158500000000,  0.7085913400000000 ]
  mass: 32.065000
- symbol: S  # 103
  coordinates: [  0.1140195700000000,  0.3033072900000000,  0.5790891700000000 ]
  mass: 32.065000
- symbol: S  # 104
  coordinates: [  0.1649299300000000,  0.0957872900000000,  0.0338007800000000 ]
  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

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