Materials id 5224 / BaSi2O5 / bdt

Phonon band structure

../../_images/mp-5224-band.png

Phonon DOS

../../_images/mp-5224-dos.png

Thermal properties at constant volume

../../_images/mp-5224-tprops.png

POSCAR.yaml

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

lattice:
- [    23.2423226499999984,     0.0000000000000000,    -0.0267145700000000 ] # a
- [     0.0000000000000000,     4.6622394500000004,     0.0000000000000000 ] # b
- [    -1.7660992499999999,     0.0000000000000000,    13.5252482599999997 ] # c
points:
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- symbol: O  # 3
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- symbol: O  # 4
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- symbol: O  # 5
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- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 8
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- symbol: O  # 9
  coordinates: [  0.6689605199999999,  0.8254223200000000,  0.1330815500000000 ]
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- symbol: O  # 10
  coordinates: [  0.8310394800000001,  0.3254223200000000,  0.3669184500000000 ]
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- symbol: O  # 11
  coordinates: [  0.8310394800000001,  0.6745776800000000,  0.8669184500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6689605199999999,  0.1745776800000000,  0.6330815500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5697991400000000,  0.0339281300000000,  0.0483475200000000 ]
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- symbol: O  # 14
  coordinates: [  0.9302008600000000,  0.5339281299999999,  0.4516524800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.9302008600000000,  0.4660718700000000,  0.9516524800000000 ]
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- symbol: O  # 16
  coordinates: [  0.5697991400000000,  0.9660718700000001,  0.5483475200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5695369600000000,  0.6187427700000000,  0.1794632700000000 ]
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- symbol: O  # 18
  coordinates: [  0.9304630400000000,  0.1187427700000000,  0.3205367300000000 ]
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- symbol: O  # 19
  coordinates: [  0.5000000000000000,  0.7324856000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5000000000000000,  0.2675144000000000,  0.2500000000000000 ]
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- symbol: O  # 21
  coordinates: [  0.5866312200000000,  0.4925389500000000,  0.8800860800000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.9133687800000000,  0.9925389500000000,  0.6199139200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9133687800000000,  0.0074610500000000,  0.1199139200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.5866312200000000,  0.5074610500000000,  0.3800860800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6081671100000000,  0.8818519500000001,  0.7485089300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8918328900000000,  0.3818519500000000,  0.7514910700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8918328900000000,  0.6181480499999999,  0.2514910700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6081671100000000,  0.1181480500000000,  0.2485089300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5695369600000000,  0.3812572300000000,  0.6794632700000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9304630400000000,  0.8812572300000000,  0.8205367300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2370933400000000,  0.5609401500000000,  0.2816097500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2629066600000000,  0.0609401500000000,  0.2183902500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.2629066600000000,  0.9390598500000000,  0.7183902500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2370933400000000,  0.4390598500000000,  0.7816097500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.2715635500000000,  0.4919134900000000,  0.0929683300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2284364500000000,  0.9919134900000000,  0.4070316700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2284364500000000,  0.0080865100000000,  0.9070316700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2715635500000000,  0.5080865100000000,  0.5929683300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1689605200000000,  0.3254223200000000,  0.1330815500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3310394800000000,  0.8254223200000000,  0.3669184500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3310394800000000,  0.1745776800000000,  0.8669184500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1689605200000000,  0.6745776800000000,  0.6330815500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0697991400000000,  0.5339281299999999,  0.0483475200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.4302008600000000,  0.0339281300000000,  0.4516524800000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4302008600000000,  0.9660718700000001,  0.9516524800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0697991400000000,  0.4660718700000000,  0.5483475200000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0695369600000000,  0.1187427700000000,  0.1794632700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4304630400000000,  0.6187427700000000,  0.3205367300000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.0000000000000000,  0.2324856000000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0000000000000000,  0.7675144000000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0866312200000000,  0.9925389500000000,  0.8800860800000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.4133687800000000,  0.4925389500000000,  0.6199139200000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.4133687800000000,  0.5074610500000000,  0.1199139200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0866312200000000,  0.0074610500000000,  0.3800860800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1081671100000000,  0.3818519500000000,  0.7485089300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3918328900000000,  0.8818519500000001,  0.7514910700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.3918328900000000,  0.1181480500000000,  0.2514910700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1081671100000000,  0.6181480499999999,  0.2485089300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.0695369600000000,  0.8812572300000000,  0.6794632700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.4304630400000000,  0.3812572300000000,  0.8205367300000000 ]
  mass: 15.999400
- symbol: Si # 61
  coordinates: [  0.7375258800000000,  0.8757492600000000,  0.1787507800000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.7624741200000000,  0.3757492600000000,  0.3212492200000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.7624741200000000,  0.6242507400000000,  0.8212492200000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.7375258800000000,  0.1242507400000000,  0.6787507800000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.6022086500000000,  0.9119413800000000,  0.1494888500000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.8977913500000000,  0.4119413800000000,  0.3505111500000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.8977913500000000,  0.5880586200000000,  0.8505111500000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.6022086500000000,  0.0880586200000000,  0.6494888500000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.5666230700000000,  0.3924923200000000,  0.2714659100000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.9333769300000000,  0.8924923200000000,  0.2285340900000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.9333769300000000,  0.1075076800000000,  0.7285340900000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.5666230700000000,  0.6075076800000000,  0.7714659100000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.2375258800000000,  0.3757492600000000,  0.1787507800000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.2624741200000000,  0.8757492600000000,  0.3212492200000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.2624741200000000,  0.1242507400000000,  0.8212492200000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.2375258800000000,  0.6242507400000000,  0.6787507800000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.1022086500000000,  0.4119413800000000,  0.1494888500000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.3977913500000000,  0.9119413800000000,  0.3505111500000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.3977913500000000,  0.0880586200000000,  0.8505111500000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.1022086500000000,  0.5880586200000000,  0.6494888500000000 ]
  mass: 28.085500
- symbol: Si # 81
  coordinates: [  0.0666230700000000,  0.8924923200000000,  0.2714659100000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.4333769300000000,  0.3924923200000000,  0.2285340900000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.4333769300000000,  0.6075076800000000,  0.7285340900000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.0666230700000000,  0.1075076800000000,  0.7714659100000000 ]
  mass: 28.085500
- symbol: Ba # 85
  coordinates: [  0.6636091600000000,  0.9527774300000000,  0.4360425200000000 ]
  mass: 137.327000
- symbol: Ba # 86
  coordinates: [  0.8363908400000000,  0.4527774300000000,  0.0639574800000000 ]
  mass: 137.327000
- symbol: Ba # 87
  coordinates: [  0.8363908400000000,  0.5472225700000000,  0.5639574800000000 ]
  mass: 137.327000
- symbol: Ba # 88
  coordinates: [  0.6636091600000000,  0.0472225700000000,  0.9360425200000000 ]
  mass: 137.327000
- symbol: Ba # 89
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 90
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 91
  coordinates: [  0.1636091600000000,  0.4527774300000000,  0.4360425200000000 ]
  mass: 137.327000
- symbol: Ba # 92
  coordinates: [  0.3363908400000000,  0.9527774300000000,  0.0639574800000000 ]
  mass: 137.327000
- symbol: Ba # 93
  coordinates: [  0.3363908400000000,  0.0472225700000000,  0.5639574800000000 ]
  mass: 137.327000
- symbol: Ba # 94
  coordinates: [  0.1636091600000000,  0.5472225700000000,  0.9360425200000000 ]
  mass: 137.327000
- symbol: Ba # 95
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 96
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
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

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