Materials id 555314 / Sr7Zr(Si2O7)3 / R-3 (148)

Phonon band structure

../../_images/mp-555314-band.png

Phonon DOS

../../_images/mp-555314-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555314-tprops.png

POSCAR.yaml

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

lattice:
- [    13.4354303799999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.7177151899999998,    11.6354240299999994,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.7319094800000006 ] # c
points:
- symbol: Sr # 1
  coordinates: [  0.6400765800000000,  0.8816479200000000,  0.5104850000000000 ]
  mass: 87.620000
- symbol: Sr # 2
  coordinates: [  0.7584286600000000,  0.6400765800000000,  0.4895150000000000 ]
  mass: 87.620000
- symbol: Sr # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 87.620000
- symbol: Sr # 4
  coordinates: [  0.3599234200000000,  0.1183520800000000,  0.4895150000000000 ]
  mass: 87.620000
- symbol: Sr # 5
  coordinates: [  0.2415713400000000,  0.3599234200000000,  0.5104850000000000 ]
  mass: 87.620000
- symbol: Sr # 6
  coordinates: [  0.8816479200000000,  0.2415713400000000,  0.4895150000000000 ]
  mass: 87.620000
- symbol: Sr # 7
  coordinates: [  0.1183520800000000,  0.7584286600000000,  0.5104850000000000 ]
  mass: 87.620000
- symbol: Sr # 8
  coordinates: [  0.3067432400000000,  0.2149812500000000,  0.8438183299999999 ]
  mass: 87.620000
- symbol: Sr # 9
  coordinates: [  0.4250953200000000,  0.9734099100000000,  0.8228483400000000 ]
  mass: 87.620000
- symbol: Sr # 10
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 87.620000
- symbol: Sr # 11
  coordinates: [  0.0265900900000000,  0.4516854100000000,  0.8228483400000000 ]
  mass: 87.620000
- symbol: Sr # 12
  coordinates: [  0.9082380100000000,  0.6932567600000000,  0.8438183299999999 ]
  mass: 87.620000
- symbol: Sr # 13
  coordinates: [  0.5483145900000000,  0.5749046799999999,  0.8228483400000000 ]
  mass: 87.620000
- symbol: Sr # 14
  coordinates: [  0.7850187500000000,  0.0917619900000000,  0.8438183299999999 ]
  mass: 87.620000
- symbol: Sr # 15
  coordinates: [  0.9734099100000000,  0.5483145900000000,  0.1771516600000000 ]
  mass: 87.620000
- symbol: Sr # 16
  coordinates: [  0.0917619900000000,  0.3067432400000000,  0.1561816700000000 ]
  mass: 87.620000
- symbol: Sr # 17
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 87.620000
- symbol: Sr # 18
  coordinates: [  0.6932567600000000,  0.7850187500000000,  0.1561816700000000 ]
  mass: 87.620000
- symbol: Sr # 19
  coordinates: [  0.5749046799999999,  0.0265900900000000,  0.1771516600000000 ]
  mass: 87.620000
- symbol: Sr # 20
  coordinates: [  0.2149812500000000,  0.9082380100000000,  0.1561816700000000 ]
  mass: 87.620000
- symbol: Sr # 21
  coordinates: [  0.4516854100000000,  0.4250953200000000,  0.1771516600000000 ]
  mass: 87.620000
- symbol: Zr # 22
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 91.224000
- symbol: Zr # 23
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 91.224000
- symbol: Zr # 24
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 91.224000
- symbol: Si # 25
  coordinates: [  0.7804539100000000,  0.8345234500000001,  0.7609903000000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.0540695300000000,  0.2195460900000000,  0.7609903000000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.8345234500000001,  0.0540695300000000,  0.2390097000000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.9459304700000000,  0.7804539100000000,  0.2390097000000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.1654765500000000,  0.9459304700000000,  0.7609903000000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.2195460900000000,  0.1654765500000000,  0.2390097000000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.4471205800000000,  0.1678567900000000,  0.0943236300000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.7207362000000000,  0.5528794200000000,  0.0943236300000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.5011901200000000,  0.3874028600000000,  0.5723430400000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.6125971400000000,  0.1137872500000000,  0.5723430400000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.8321432100000000,  0.2792638000000000,  0.0943236300000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.8862127500000000,  0.4988098800000000,  0.5723430400000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.1137872500000000,  0.5011901200000000,  0.4276569600000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.3874028600000000,  0.8862127500000000,  0.4276569600000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.1678567900000000,  0.7207362000000000,  0.9056763700000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.2792638000000000,  0.4471205800000000,  0.9056763700000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.4988098800000000,  0.6125971400000000,  0.4276569600000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.5528794200000000,  0.8321432100000000,  0.9056763700000000 ]
  mass: 28.085500
- symbol: O  # 43
  coordinates: [  0.0748490300000000,  0.8927263900000000,  0.6369050100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0739724900000000,  0.3695944600000000,  0.3834324300000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7907731099999999,  0.4673577000000000,  0.4500399200000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5326423000000000,  0.3234154100000000,  0.4500399200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.8178773700000000,  0.9251509700000000,  0.6369050100000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2956219700000000,  0.9260275100000001,  0.3834324300000000 ]
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- symbol: O  # 49
  coordinates: [  0.1821226300000000,  0.0748490300000000,  0.3630949900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1072736100000000,  0.1821226300000000,  0.6369050100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.3695944600000000,  0.2956219700000000,  0.6165675700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2092268900000000,  0.5326423000000000,  0.5499600800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.6304055400000000,  0.7043780300000000,  0.3834324300000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9251509700000000,  0.1072736100000000,  0.3630949900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4673577000000000,  0.6765845900000000,  0.5499600800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3234154100000000,  0.7907731099999999,  0.5499600800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7043780300000000,  0.0739724900000000,  0.6165675700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.1666666700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9260275100000001,  0.6304055400000000,  0.6165675700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.8927263900000000,  0.8178773700000000,  0.3630949900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.6765845900000000,  0.2092268900000000,  0.4500399200000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.7415157000000000,  0.2260597200000000,  0.9702383500000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7406391500000000,  0.7029277900000001,  0.7167657600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4574397700000000,  0.8006910300000000,  0.7833732600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.1993089700000000,  0.6567487400000001,  0.7833732600000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.4845440300000000,  0.2584843000000000,  0.9702383500000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.9622886400000000,  0.2593608500000000,  0.7167657600000000 ]
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- symbol: O  # 70
  coordinates: [  0.8487893000000000,  0.4081823600000000,  0.6964283200000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.7739402800000000,  0.5154559700000000,  0.9702383500000000 ]
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- symbol: O  # 72
  coordinates: [  0.0362611300000000,  0.6289553000000000,  0.9499009100000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.8758935600000000,  0.8659756300000000,  0.8832934099999999 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.2970722100000000,  0.0377113600000000,  0.7167657600000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.5918176400000000,  0.4406069500000000,  0.6964283200000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.1340243700000000,  0.0099179300000000,  0.8832934099999999 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.9900820700000000,  0.1241064400000000,  0.8832934099999999 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: O  # 79
  coordinates: [  0.3710447000000000,  0.4073058200000000,  0.9499009100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: O  # 81
  coordinates: [  0.5926941800000000,  0.9637388700000000,  0.9499009100000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.5593930499999999,  0.1512107000000000,  0.6964283200000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.3432512600000000,  0.5425602300000000,  0.7833732600000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.4081823600000000,  0.5593930499999999,  0.3035716800000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.4073058200000000,  0.0362611300000000,  0.0500990900000000 ]
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- symbol: O  # 87
  coordinates: [  0.1241064400000000,  0.1340243700000000,  0.1167065900000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.8659756300000000,  0.9900820700000000,  0.1167065900000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.1512107000000000,  0.5918176400000000,  0.3035716800000000 ]
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- symbol: O  # 90
  coordinates: [  0.6289553000000000,  0.5926941800000000,  0.0500990900000000 ]
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- symbol: O  # 91
  coordinates: [  0.5154559700000000,  0.7415157000000000,  0.0297616500000000 ]
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- symbol: O  # 92
  coordinates: [  0.4406069500000000,  0.8487893000000000,  0.3035716800000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.7029277900000001,  0.9622886400000000,  0.2832342400000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.5425602300000000,  0.1993089700000000,  0.2166267400000000 ]
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- symbol: O  # 95
  coordinates: [  0.9637388700000000,  0.3710447000000000,  0.0500990900000000 ]
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- symbol: O  # 96
  coordinates: [  0.2584843000000000,  0.7739402800000000,  0.0297616500000000 ]
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- symbol: O  # 97
  coordinates: [  0.8006910300000000,  0.3432512600000000,  0.2166267400000000 ]
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- symbol: O  # 98
  coordinates: [  0.6567487400000001,  0.4574397700000000,  0.2166267400000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.8333333300000000 ]
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- symbol: O  # 100
  coordinates: [  0.0377113600000000,  0.7406391500000000,  0.2832342400000000 ]
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- symbol: O  # 101
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.8333333300000000 ]
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- symbol: O  # 102
  coordinates: [  0.2593608500000000,  0.2970722100000000,  0.2832342400000000 ]
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- symbol: O  # 103
  coordinates: [  0.2260597200000000,  0.4845440300000000,  0.0297616500000000 ]
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- symbol: O  # 104
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.1666666700000000 ]
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- symbol: O  # 105
  coordinates: [  0.0099179300000000,  0.8758935600000000,  0.1167065900000000 ]
  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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105

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