Pccn (56)¶

Date page updated: 2018-4-17
Space group type: Pccn (56) / -P 2ab 2ac
Number of formula units (Z): 8
Phonon raw data: mp-558350-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-558350/

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:
- [    10.5362781699999992,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    15.9700876300000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.6440883499999996 ] # c
points:
- symbol: Zn # 1
  coordinates: [  0.2367837900000000,  0.9760739500000000,  0.3986648100000000 ]
  mass: 65.409000
- symbol: Zn # 2
  coordinates: [  0.9924128400000000,  0.3920754000000000,  0.3404786100000000 ]
  mass: 65.409000
- symbol: Zn # 3
  coordinates: [  0.4924128400000000,  0.8920754000000000,  0.6595213900000000 ]
  mass: 65.409000
- symbol: Zn # 4
  coordinates: [  0.0075871600000000,  0.6079246000000000,  0.6595213900000000 ]
  mass: 65.409000
- symbol: Zn # 5
  coordinates: [  0.7632162100000000,  0.0239260500000000,  0.6013351900000000 ]
  mass: 65.409000
- symbol: Zn # 6
  coordinates: [  0.2632162100000000,  0.5239260500000000,  0.3986648100000000 ]
  mass: 65.409000
- symbol: Zn # 7
  coordinates: [  0.5075871600000000,  0.3920754000000000,  0.8404786100000000 ]
  mass: 65.409000
- symbol: Zn # 8
  coordinates: [  0.7367837900000000,  0.4760739500000000,  0.6013351900000000 ]
  mass: 65.409000
- symbol: Zn # 9
  coordinates: [  0.9924128400000000,  0.1079246000000000,  0.8404786100000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.0075871600000000,  0.8920754000000000,  0.1595213900000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.5075871600000000,  0.1079246000000000,  0.3404786100000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.7632162100000000,  0.4760739500000000,  0.1013351900000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.2367837900000000,  0.5239260500000000,  0.8986648100000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.4924128400000000,  0.6079246000000000,  0.1595213900000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.7367837900000000,  0.0239260500000000,  0.1013351900000000 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.2632162100000000,  0.9760739500000000,  0.8986648100000000 ]
  mass: 65.409000
- symbol: Te # 17
  coordinates: [  0.9723342699999999,  0.4044318000000000,  0.7914640800000000 ]
  mass: 127.600000
- symbol: Te # 18
  coordinates: [  0.5276657300000001,  0.4044318000000000,  0.2914640800000000 ]
  mass: 127.600000
- symbol: Te # 19
  coordinates: [  0.4723342700000000,  0.5955682000000000,  0.7085359200000000 ]
  mass: 127.600000
- symbol: Te # 20
  coordinates: [  0.4723342700000000,  0.9044318000000000,  0.2085359200000000 ]
  mass: 127.600000
- symbol: Te # 21
  coordinates: [  0.9723342699999999,  0.0955682000000000,  0.2914640800000000 ]
  mass: 127.600000
- symbol: Te # 22
  coordinates: [  0.5276657300000001,  0.0955682000000000,  0.7914640800000000 ]
  mass: 127.600000
- symbol: Te # 23
  coordinates: [  0.0276657300000000,  0.5955682000000000,  0.2085359200000000 ]
  mass: 127.600000
- symbol: Te # 24
  coordinates: [  0.0276657300000000,  0.9044318000000000,  0.7085359200000000 ]
  mass: 127.600000
- symbol: Br # 25
  coordinates: [  0.4173133500000000,  0.7135915100000000,  0.3480593600000000 ]
  mass: 79.904000
- symbol: Br # 26
  coordinates: [  0.2920042700000000,  0.3726378600000000,  0.9408492100000000 ]
  mass: 79.904000
- symbol: Br # 27
  coordinates: [  0.5826866500000000,  0.2135915100000000,  0.1519406400000000 ]
  mass: 79.904000
- symbol: Br # 28
  coordinates: [  0.7079957300000000,  0.8726378600000000,  0.5591507900000000 ]
  mass: 79.904000
- symbol: Br # 29
  coordinates: [  0.9173133500000000,  0.2864084900000000,  0.1519406400000000 ]
  mass: 79.904000
- symbol: Br # 30
  coordinates: [  0.2920042700000000,  0.1273621400000000,  0.4408492100000000 ]
  mass: 79.904000
- symbol: Br # 31
  coordinates: [  0.7079957300000000,  0.6273621400000000,  0.0591507900000000 ]
  mass: 79.904000
- symbol: Br # 32
  coordinates: [  0.5826866500000000,  0.2864084900000000,  0.6519406400000000 ]
  mass: 79.904000
- symbol: Br # 33
  coordinates: [  0.2079957300000000,  0.1273621400000000,  0.9408492100000000 ]
  mass: 79.904000
- symbol: Br # 34
  coordinates: [  0.9173133500000000,  0.2135915100000000,  0.6519406400000000 ]
  mass: 79.904000
- symbol: Br # 35
  coordinates: [  0.0826866500000000,  0.7864084900000000,  0.3480593600000000 ]
  mass: 79.904000
- symbol: Br # 36
  coordinates: [  0.4173133500000000,  0.7864084900000000,  0.8480593600000000 ]
  mass: 79.904000
- symbol: Br # 37
  coordinates: [  0.2079957300000000,  0.3726378600000000,  0.4408492100000000 ]
  mass: 79.904000
- symbol: Br # 38
  coordinates: [  0.0826866500000000,  0.7135915100000000,  0.8480593600000000 ]
  mass: 79.904000
- symbol: Br # 39
  coordinates: [  0.7920042700000000,  0.8726378600000000,  0.0591507900000000 ]
  mass: 79.904000
- symbol: Br # 40
  coordinates: [  0.7920042700000000,  0.6273621400000000,  0.5591507900000000 ]
  mass: 79.904000
- symbol: O  # 41
  coordinates: [  0.8101406400000000,  0.4452039200000000,  0.8556908900000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6898593600000000,  0.4452039200000000,  0.3556908900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1898593600000000,  0.9452039200000000,  0.6443091100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5577993000000000,  0.4887816600000000,  0.6928358900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9422007000000000,  0.4887816600000000,  0.1928358900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0896629100000000,  0.5795052000000001,  0.4397104600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5577993000000000,  0.0112183400000000,  0.1928358900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8101406400000000,  0.0547960800000000,  0.3556908900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9103370900000000,  0.4204948000000000,  0.5602895400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1898593600000000,  0.5547960800000000,  0.1443091100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9422007000000000,  0.0112183400000000,  0.6928358900000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3101406400000000,  0.5547960800000000,  0.6443091100000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0577993000000000,  0.9887816600000000,  0.3071641100000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4103370900000000,  0.5795052000000001,  0.9397104600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5896629100000000,  0.0795052000000000,  0.5602895400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9103370900000000,  0.0795052000000000,  0.0602895400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0577993000000000,  0.5112183400000000,  0.8071641100000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4422007000000000,  0.5112183400000000,  0.3071641100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5896629100000000,  0.4204948000000000,  0.0602895400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.3101406400000000,  0.9452039200000000,  0.1443091100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.6898593600000000,  0.0547960800000000,  0.8556908900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4422007000000000,  0.9887816600000000,  0.8071641100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.4103370900000000,  0.9204947999999999,  0.4397104600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0896629100000000,  0.9204947999999999,  0.9397104600000000 ]
  mass: 15.999400
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

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.