c (15)¶

Date page updated: 2018-4-17
Space group type: C2/c (15) / -C 2yc
Number of formula units (Z): 8
Phonon raw data: mp-559968-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-559968/
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:
- [    14.5703227000000002,     0.0000000000000000,    -0.0264780400000000 ] # a
- [     0.0000000000000000,    10.8819427700000002,     0.0000000000000000 ] # b
- [    -2.3191241300000001,     0.0000000000000000,     6.9680949300000004 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.8596410400000000,  0.7879368800000000,  0.9387230700000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.8596410400000000,  0.2120631200000000,  0.4387230700000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1403589600000000,  0.2120631200000000,  0.0612769300000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.0000000000000000,  0.9931303300000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.1403589600000000,  0.7879368800000000,  0.5612769300000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.0000000000000000,  0.4576158300000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.0000000000000000,  0.0068696700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.0000000000000000,  0.5423841700000001,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.3596410400000000,  0.2879368800000000,  0.9387230700000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.3596410400000000,  0.7120631200000000,  0.4387230700000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.6403589600000000,  0.7120631200000000,  0.0612769300000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.5000000000000000,  0.4931303300000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.6403589600000000,  0.2879368800000000,  0.5612769300000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.5000000000000000,  0.9576158299999999,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5000000000000000,  0.5068696700000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.5000000000000000,  0.0423841700000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Nb # 17
  coordinates: [  0.7882881800000000,  0.5018047600000000,  0.3861209000000000 ]
  mass: 92.906380
- symbol: Nb # 18
  coordinates: [  0.7882881800000000,  0.4981952400000000,  0.8861209000000000 ]
  mass: 92.906380
- symbol: Nb # 19
  coordinates: [  0.2117118200000000,  0.5018047600000000,  0.1138791000000000 ]
  mass: 92.906380
- symbol: Nb # 20
  coordinates: [  0.2117118200000000,  0.4981952400000000,  0.6138791000000000 ]
  mass: 92.906380
- symbol: Nb # 21
  coordinates: [  0.2882881800000000,  0.0018047600000000,  0.3861209000000000 ]
  mass: 92.906380
- symbol: Nb # 22
  coordinates: [  0.2882881800000000,  0.9981952400000000,  0.8861209000000000 ]
  mass: 92.906380
- symbol: Nb # 23
  coordinates: [  0.7117118200000000,  0.0018047600000000,  0.1138791000000000 ]
  mass: 92.906380
- symbol: Nb # 24
  coordinates: [  0.7117118200000000,  0.9981952400000000,  0.6138791000000000 ]
  mass: 92.906380
- symbol: As # 25
  coordinates: [  0.1285012100000000,  0.8109959700000000,  0.0483338100000000 ]
  mass: 74.921600
- symbol: As # 26
  coordinates: [  0.1285012100000000,  0.1890040300000000,  0.5483338100000000 ]
  mass: 74.921600
- symbol: As # 27
  coordinates: [  0.8714987900000000,  0.8109959700000000,  0.4516661900000000 ]
  mass: 74.921600
- symbol: As # 28
  coordinates: [  0.8714987900000000,  0.1890040300000000,  0.9516661900000000 ]
  mass: 74.921600
- symbol: As # 29
  coordinates: [  0.6285012100000000,  0.3109959700000000,  0.0483338100000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.6285012100000000,  0.6890040300000000,  0.5483338100000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.3714987900000000,  0.3109959700000000,  0.4516661900000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.3714987900000000,  0.6890040300000000,  0.9516661900000000 ]
  mass: 74.921600
- symbol: O  # 33
  coordinates: [  0.9012255600000000,  0.5808237800000000,  0.9424061600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0987744400000000,  0.4191762200000000,  0.0575938400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.1312701000000000,  0.3439259900000000,  0.5084109700000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0173534200000000,  0.8587110500000000,  0.0280660900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2419818100000000,  0.5499381700000000,  0.3774061900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7580181900000000,  0.4500618300000000,  0.6225938100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7038398500000000,  0.3417426000000000,  0.2768461500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0173534200000000,  0.1412889500000000,  0.5280660900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7580181900000000,  0.5499381700000000,  0.1225938100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2419818100000000,  0.4500618300000000,  0.8774061900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.2961601500000000,  0.3417426000000000,  0.2231538500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0987744400000000,  0.5808237800000000,  0.5575938400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8687299000000001,  0.3439259900000000,  0.9915890300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6626321800000000,  0.3783569400000000,  0.8707115500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6626321800000000,  0.6216430600000000,  0.3707115500000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9826465800000000,  0.1412889500000000,  0.9719339100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.1312701000000000,  0.6560740100000000,  0.0084109700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3373678200000000,  0.6216430600000000,  0.1292884500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9826465800000000,  0.8587110500000000,  0.4719339100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9012255600000000,  0.4191762200000000,  0.4424061600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2961601500000000,  0.6582574000000000,  0.7231538500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.3373678200000000,  0.3783569400000000,  0.6292884500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8687299000000001,  0.6560740100000000,  0.4915890300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7038398500000000,  0.6582574000000000,  0.7768461500000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4012255600000000,  0.0808237800000000,  0.9424061600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.5987744400000000,  0.9191762200000000,  0.0575938400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.6312700999999999,  0.8439259900000000,  0.5084109700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5173534200000000,  0.3587110500000000,  0.0280660900000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7419818100000000,  0.0499381700000000,  0.3774061900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2580181900000000,  0.9500618300000000,  0.6225938100000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2038398500000000,  0.8417426000000000,  0.2768461500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5173534200000000,  0.6412889500000000,  0.5280660900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2580181900000000,  0.0499381700000000,  0.1225938100000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7419818100000000,  0.9500618300000000,  0.8774061900000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.7961601500000000,  0.8417426000000000,  0.2231538500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.5987744400000000,  0.0808237800000000,  0.5575938400000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.3687299000000000,  0.8439259900000000,  0.9915890300000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.1626321800000000,  0.8783569400000000,  0.8707115500000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.1626321800000000,  0.1216430600000000,  0.3707115500000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4826465800000000,  0.6412889500000000,  0.9719339100000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.6312700999999999,  0.1560740100000000,  0.0084109700000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.8373678200000000,  0.1216430600000000,  0.1292884500000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.4826465800000000,  0.3587110500000000,  0.4719339100000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.4012255600000000,  0.9191762200000000,  0.4424061600000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.7961601500000000,  0.1582574000000000,  0.7231538500000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.8373678200000000,  0.8783569400000000,  0.6292884500000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.3687299000000000,  0.1560740100000000,  0.4915890300000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.2038398500000000,  0.1582574000000000,  0.7768461500000000 ]
  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
- 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.