c (15)¶

Date page updated: 2018-4-17
Space group type: C2/c (15) / -C 2yc
Number of formula units (Z): 16
Phonon raw data: mp-569561-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-569561/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    17.5127986000000000,     0.0000000000000000,     0.0847005900000000 ] # a
- [     0.0000000000000000,    10.6010200099999992,     0.0000000000000000 ] # b
- [    -7.0736833800000003,     0.0000000000000000,    14.0587619700000008 ] # c
points:
- symbol: Te # 1
  coordinates: [  0.6363941800000000,  0.5219933300000000,  0.3159356900000000 ]
  mass: 127.600000
- symbol: Te # 2
  coordinates: [  0.5011651800000000,  0.2356662200000000,  0.3866899100000000 ]
  mass: 127.600000
- symbol: Te # 3
  coordinates: [  0.4988348200000000,  0.2356662200000000,  0.1133100900000000 ]
  mass: 127.600000
- symbol: Te # 4
  coordinates: [  0.0011651800000000,  0.2643337800000000,  0.8866899100000000 ]
  mass: 127.600000
- symbol: Te # 5
  coordinates: [  0.6363941800000000,  0.4780066700000000,  0.8159356900000000 ]
  mass: 127.600000
- symbol: Te # 6
  coordinates: [  0.9988348200000000,  0.2643337800000000,  0.6133100900000000 ]
  mass: 127.600000
- symbol: Te # 7
  coordinates: [  0.8636058200000000,  0.0219933300000000,  0.1840643100000000 ]
  mass: 127.600000
- symbol: Te # 8
  coordinates: [  0.8636058200000000,  0.9780066700000000,  0.6840643100000000 ]
  mass: 127.600000
- symbol: Te # 9
  coordinates: [  0.1363941800000000,  0.0219933300000000,  0.3159356900000000 ]
  mass: 127.600000
- symbol: Te # 10
  coordinates: [  0.0011651800000000,  0.7356662200000000,  0.3866899100000000 ]
  mass: 127.600000
- symbol: Te # 11
  coordinates: [  0.9988348200000000,  0.7356662200000000,  0.1133100900000000 ]
  mass: 127.600000
- symbol: Te # 12
  coordinates: [  0.5011651800000000,  0.7643337800000000,  0.8866899100000000 ]
  mass: 127.600000
- symbol: Te # 13
  coordinates: [  0.1363941800000000,  0.9780066700000000,  0.8159356900000000 ]
  mass: 127.600000
- symbol: Te # 14
  coordinates: [  0.4988348200000000,  0.7643337800000000,  0.6133100900000000 ]
  mass: 127.600000
- symbol: Te # 15
  coordinates: [  0.3636058200000000,  0.5219933300000000,  0.1840643100000000 ]
  mass: 127.600000
- symbol: Te # 16
  coordinates: [  0.3636058200000000,  0.4780066700000000,  0.6840643100000000 ]
  mass: 127.600000
- symbol: Cl # 17
  coordinates: [  0.9991756600000000,  0.0071203800000000,  0.1273881500000000 ]
  mass: 35.453000
- symbol: Cl # 18
  coordinates: [  0.8873091800000000,  0.2547155100000000,  0.4587173100000000 ]
  mass: 35.453000
- symbol: Cl # 19
  coordinates: [  0.8735804100000000,  0.7561689300000000,  0.6915906000000001 ]
  mass: 35.453000
- symbol: Cl # 20
  coordinates: [  0.7639157100000000,  0.0094374000000000,  0.2459621800000000 ]
  mass: 35.453000
- symbol: Cl # 21
  coordinates: [  0.8873091800000000,  0.7452844900000000,  0.9587173100000000 ]
  mass: 35.453000
- symbol: Cl # 22
  coordinates: [  0.0008243400000000,  0.0071203800000000,  0.3726118500000000 ]
  mass: 35.453000
- symbol: Cl # 23
  coordinates: [  0.5012123100000000,  0.0142150100000000,  0.3756181500000000 ]
  mass: 35.453000
- symbol: Cl # 24
  coordinates: [  0.4991756600000000,  0.4928796200000000,  0.6273881500000000 ]
  mass: 35.453000
- symbol: Cl # 25
  coordinates: [  0.7384015300000000,  0.4831248500000000,  0.9760875200000000 ]
  mass: 35.453000
- symbol: Cl # 26
  coordinates: [  0.6238295900000000,  0.2509114400000000,  0.3107433300000000 ]
  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.0012123100000000,  0.4857849900000000,  0.8756181500000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.7384015300000000,  0.5168751499999999,  0.4760875200000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.3761704100000000,  0.2509114400000000,  0.1892566700000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.5008243400000000,  0.4928796200000000,  0.8726118500000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.1238295900000000,  0.2490885600000000,  0.8107433300000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.8735804100000000,  0.2438310700000000,  0.1915906000000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.8761704100000000,  0.2490885600000000,  0.6892566700000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.3918208800000000,  0.2446876500000000,  0.4343655000000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.8918208800000000,  0.2553123500000000,  0.9343655000000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.7639157100000000,  0.9905626000000000,  0.7459621800000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.7615984700000000,  0.9831248500000001,  0.5239124800000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.6081791200000000,  0.2446876500000000,  0.0656345000000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.6126908200000000,  0.7547155100000000,  0.0412826900000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.6264195900000000,  0.2561689300000000,  0.8084093999999999 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.6264195900000000,  0.7438310700000000,  0.3084094000000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.6126908200000000,  0.2452844900000000,  0.5412826900000000 ]
  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.9987876900000000,  0.4857849900000000,  0.6243818500000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.7360842900000000,  0.5094374000000000,  0.2540378200000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.4987876900000000,  0.0142150100000000,  0.1243818500000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.7360842900000000,  0.4905626000000000,  0.7540378200000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.7615984700000000,  0.0168751500000000,  0.0239124800000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.1081791200000000,  0.2553123500000000,  0.5656345000000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.4991756600000000,  0.5071203800000000,  0.1273881500000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.3873091800000000,  0.7547155100000000,  0.4587173100000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.3735804100000000,  0.2561689300000000,  0.6915906000000001 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.2639157100000000,  0.5094374000000000,  0.2459621800000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.3873091800000000,  0.2452844900000000,  0.9587173100000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.5008243400000000,  0.5071203800000000,  0.3726118500000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.0012123100000000,  0.5142150100000000,  0.3756181500000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.9991756600000000,  0.9928796200000000,  0.6273881500000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.2384015300000000,  0.9831248500000001,  0.9760875200000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.1238295900000000,  0.7509114400000000,  0.3107433300000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.5012123100000000,  0.9857849900000000,  0.8756181500000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.2384015300000000,  0.0168751500000000,  0.4760875200000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.8761704100000000,  0.7509114400000000,  0.1892566700000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.0008243400000000,  0.9928796200000000,  0.8726118500000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.6238295900000000,  0.7490885600000000,  0.8107433300000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.3735804100000000,  0.7438310700000000,  0.1915906000000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.3761704100000000,  0.7490885600000000,  0.6892566700000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.8918208800000000,  0.7446876500000000,  0.4343655000000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.3918208800000000,  0.7553123500000000,  0.9343655000000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.2639157100000000,  0.4905626000000000,  0.7459621800000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.2615984700000000,  0.4831248500000000,  0.5239124800000000 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.1081791200000000,  0.7446876500000000,  0.0656345000000000 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.1126908200000000,  0.2547155100000000,  0.0412826900000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.1264195900000000,  0.7561689300000000,  0.8084093999999999 ]
  mass: 35.453000
- symbol: Cl # 73
  coordinates: [  0.1264195900000000,  0.2438310700000000,  0.3084094000000000 ]
  mass: 35.453000
- symbol: Cl # 74
  coordinates: [  0.1126908200000000,  0.7452844900000000,  0.5412826900000000 ]
  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.4987876900000000,  0.9857849900000000,  0.6243818500000000 ]
  mass: 35.453000
- symbol: Cl # 76
  coordinates: [  0.2360842900000000,  0.0094374000000000,  0.2540378200000000 ]
  mass: 35.453000
- symbol: Cl # 77
  coordinates: [  0.9987876900000000,  0.5142150100000000,  0.1243818500000000 ]
  mass: 35.453000
- symbol: Cl # 78
  coordinates: [  0.2360842900000000,  0.9905626000000000,  0.7540378200000000 ]
  mass: 35.453000
- symbol: Cl # 79
  coordinates: [  0.2615984700000000,  0.5168751499999999,  0.0239124800000000 ]
  mass: 35.453000
- symbol: Cl # 80
  coordinates: [  0.6081791200000000,  0.7553123500000000,  0.5656345000000000 ]
  mass: 35.453000
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
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.