Materials id 15590 / Sr2Nb2O7 / Pna2_1 (33)

Phonon band structure

../../_images/mp-15590-band.png

Phonon DOS

../../_images/mp-15590-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15590-tprops.png

POSCAR.yaml

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

lattice:
- [    26.9836595000000017,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.9052521799999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.7036550999999998 ] # c
points:
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  mass: 15.999400
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- symbol: O  # 4
  coordinates: [  0.4662729600000000,  0.8898993200000000,  0.9357726300000000 ]
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- symbol: O  # 5
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- symbol: O  # 6
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  coordinates: [  0.5529019700000000,  0.1485379700000000,  0.9534392900000001 ]
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  coordinates: [  0.1000848700000000,  0.1247510100000000,  0.3032082600000000 ]
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- symbol: O  # 10
  coordinates: [  0.8999151300000000,  0.8752489900000000,  0.8032082600000000 ]
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- symbol: O  # 11
  coordinates: [  0.6000848700000000,  0.3752489900000000,  0.3032082600000000 ]
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- symbol: O  # 12
  coordinates: [  0.3999151300000000,  0.6247510100000000,  0.8032082600000000 ]
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- symbol: O  # 13
  coordinates: [  0.1389889100000000,  0.4141238700000000,  0.5458624399999999 ]
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- symbol: O  # 14
  coordinates: [  0.8610110900000000,  0.5858761300000001,  0.0458624400000000 ]
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- symbol: O  # 15
  coordinates: [  0.6389889100000000,  0.0858761300000000,  0.5458624399999999 ]
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- symbol: O  # 16
  coordinates: [  0.3610110900000000,  0.9141238699999999,  0.0458624400000000 ]
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- symbol: O  # 17
  coordinates: [  0.1577922700000000,  0.3591610600000000,  0.0544117000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.8422077300000000,  0.6408389400000000,  0.5544117000000000 ]
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- symbol: O  # 19
  coordinates: [  0.6577922700000000,  0.1408389400000000,  0.0544117000000000 ]
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- symbol: O  # 20
  coordinates: [  0.3422077300000000,  0.8591610600000000,  0.5544117000000000 ]
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- symbol: O  # 21
  coordinates: [  0.1986418800000000,  0.1248295400000000,  0.7176177700000000 ]
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- symbol: O  # 22
  coordinates: [  0.2955216900000000,  0.1245953800000000,  0.3189266500000000 ]
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- symbol: O  # 23
  coordinates: [  0.8013581200000000,  0.8751704600000000,  0.2176177700000000 ]
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- symbol: O  # 24
  coordinates: [  0.3013581200000000,  0.6248295400000000,  0.2176177700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2425531800000000,  0.4003524000000000,  0.4946541700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7574468200000000,  0.5996475999999999,  0.9946541700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7425531800000000,  0.0996476000000000,  0.4946541700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2574468200000000,  0.9003524000000001,  0.9946541700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2568159900000000,  0.3487496300000000,  0.9950441500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7431840100000000,  0.6512503700000000,  0.4950441500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.7568159900000000,  0.1512503700000000,  0.9950441500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2431840100000000,  0.8487496300000000,  0.4950441500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0377884100000000,  0.8575265900000000,  0.4470344200000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9622115900000000,  0.1424734100000000,  0.9470344200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5377884100000000,  0.6424734100000000,  0.4470344200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4622115900000000,  0.3575265900000000,  0.9470344200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0481489800000000,  0.8943695400000000,  0.9670508500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9518510200000000,  0.1056304600000000,  0.4670508500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5481489800000000,  0.6056304600000000,  0.9670508500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4518510200000000,  0.3943695400000000,  0.4670508500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0985300700000000,  0.6240852700000000,  0.1934814800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9014699300000000,  0.3759147300000000,  0.6934814800000000 ]
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- symbol: O  # 43
  coordinates: [  0.5985300700000000,  0.8759147300000000,  0.1934814800000000 ]
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- symbol: O  # 44
  coordinates: [  0.4014699300000000,  0.1240852700000000,  0.6934814800000000 ]
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- symbol: O  # 45
  coordinates: [  0.1406465800000000,  0.8358841900000000,  0.5406455800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8593534200000000,  0.1641158100000000,  0.0406455800000000 ]
  mass: 15.999400
- symbol: O  # 47
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- symbol: O  # 48
  coordinates: [  0.3593534200000000,  0.3358841900000000,  0.0406455800000000 ]
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- symbol: O  # 49
  coordinates: [  0.1574401400000000,  0.8905615600000000,  0.0514589400000000 ]
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- symbol: O  # 50
  coordinates: [  0.8425598600000000,  0.1094384400000000,  0.5514589400000000 ]
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- symbol: O  # 51
  coordinates: [  0.6574401400000000,  0.6094384400000000,  0.0514589400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.3425598600000000,  0.3905615600000000,  0.5514589400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.2044783100000000,  0.6245953800000000,  0.8189266500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7955216899999999,  0.3754046200000000,  0.3189266500000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7044783100000001,  0.8754046200000000,  0.8189266500000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6986418800000000,  0.3751704600000000,  0.7176177700000000 ]
  mass: 15.999400
- symbol: Sr # 57
  coordinates: [  0.0367421100000000,  0.1246718200000000,  0.6744772300000000 ]
  mass: 87.620000
- symbol: Sr # 58
  coordinates: [  0.9632578899999999,  0.8753281800000000,  0.1744772300000000 ]
  mass: 87.620000
- symbol: Sr # 59
  coordinates: [  0.5367421100000001,  0.3753281800000000,  0.6744772300000000 ]
  mass: 87.620000
- symbol: Sr # 60
  coordinates: [  0.4632578900000000,  0.6246718200000000,  0.1744772300000000 ]
  mass: 87.620000
- symbol: Sr # 61
  coordinates: [  0.2012305500000000,  0.1244754000000000,  0.2541943100000000 ]
  mass: 87.620000
- symbol: Sr # 62
  coordinates: [  0.7987694500000000,  0.8755246000000000,  0.7541943100000000 ]
  mass: 87.620000
- symbol: Sr # 63
  coordinates: [  0.7012305500000000,  0.3755246000000000,  0.2541943100000000 ]
  mass: 87.620000
- symbol: Sr # 64
  coordinates: [  0.2987694500000000,  0.6244754000000000,  0.7541943100000000 ]
  mass: 87.620000
- symbol: Sr # 65
  coordinates: [  0.3055857600000000,  0.1242349400000000,  0.7564073500000000 ]
  mass: 87.620000
- symbol: Sr # 66
  coordinates: [  0.6944142400000000,  0.8757650600000000,  0.2564073500000000 ]
  mass: 87.620000
- symbol: Sr # 67
  coordinates: [  0.8055857600000000,  0.3757650600000000,  0.7564073500000000 ]
  mass: 87.620000
- symbol: Sr # 68
  coordinates: [  0.1944142400000000,  0.6242349400000000,  0.2564073500000000 ]
  mass: 87.620000
- symbol: Sr # 69
  coordinates: [  0.4502582700000000,  0.1209210100000000,  0.2289175400000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.5497417300000000,  0.8790789900000000,  0.7289175400000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.9502582700000000,  0.3790789900000000,  0.2289175400000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.0497417300000000,  0.6209210100000000,  0.7289175400000000 ]
  mass: 87.620000
- symbol: Nb # 73
  coordinates: [  0.0879235000000000,  0.3716926600000000,  0.2262510500000000 ]
  mass: 92.906380
- symbol: Nb # 74
  coordinates: [  0.9120765000000000,  0.6283073400000000,  0.7262510500000000 ]
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- symbol: Nb # 75
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- symbol: Nb # 76
  coordinates: [  0.4120765000000000,  0.8716926600000000,  0.7262510500000000 ]
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- symbol: Nb # 77
  coordinates: [  0.1920247100000000,  0.3775202600000000,  0.7508037100000000 ]
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- symbol: Nb # 78
  coordinates: [  0.8079752900000000,  0.6224797399999999,  0.2508037100000000 ]
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- symbol: Nb # 79
  coordinates: [  0.6920247100000000,  0.1224797400000000,  0.7508037100000000 ]
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- symbol: Nb # 80
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- symbol: Nb # 81
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- symbol: Nb # 82
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- symbol: Nb # 83
  coordinates: [  0.8068847500000000,  0.1280203300000000,  0.2491394800000000 ]
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- symbol: Nb # 84
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- symbol: Nb # 86
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- symbol: Nb # 87
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- symbol: Nb # 88
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  mass: 92.906380
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

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