Materials id 6748 / Cs2Ti(Si2O5)3 / Cc (9)

Phonon band structure

../../_images/mp-6748-band.png

Phonon DOS

../../_images/mp-6748-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6748-tprops.png

POSCAR.yaml

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

lattice:
- [    13.0125444500000000,     0.0000000000000000,     0.0190097800000000 ] # a
- [     0.0000000000000000,     7.5016853599999997,     0.0000000000000000 ] # b
- [    -4.1241554599999999,     0.0000000000000000,    14.7075238800000001 ] # c
points:
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- symbol: O  # 13
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  coordinates: [  0.3686822200000000,  0.5244655800000000,  0.2225528900000000 ]
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- symbol: O  # 24
  coordinates: [  0.0516709300000000,  0.4883141000000000,  0.6373290800000000 ]
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- symbol: O  # 25
  coordinates: [  0.5489314100000000,  0.5053927900000000,  0.1695384800000000 ]
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- symbol: O  # 26
  coordinates: [  0.5489314100000000,  0.4946072100000000,  0.6695384800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6768578100000000,  0.5553535800000000,  0.5685005400000001 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6768578100000000,  0.4446464200000000,  0.0685005400000000 ]
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- symbol: O  # 29
  coordinates: [  0.2037517100000000,  0.3610162600000000,  0.2625171300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2037517100000000,  0.6389837400000000,  0.7625171300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.6913174399999999,  0.7415505999999999,  0.9731543700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6913174399999999,  0.2584494000000000,  0.4731543700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5895167800000000,  0.8900506600000000,  0.8113192500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5895167800000000,  0.1099493400000000,  0.3113192500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0589723600000000,  0.0293884000000000,  0.8437001100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0589723600000000,  0.9706116000000000,  0.3437001100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5216151300000000,  0.9829763700000000,  0.9576649500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5216151300000000,  0.0170236300000000,  0.4576649500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.4836938400000000,  0.7127088600000000,  0.5295417800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4836938400000000,  0.2872911400000000,  0.0295417800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3933916700000000,  0.7680130500000000,  0.8280737700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3933916700000000,  0.2319869500000000,  0.3280737700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8686822199999999,  0.9755344200000000,  0.7225528900000000 ]
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- symbol: O  # 44
  coordinates: [  0.8686822199999999,  0.0244655800000000,  0.2225528900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3542696300000000,  0.9855719500000000,  0.5257035100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3542696300000000,  0.0144280500000000,  0.0257035100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3013202700000000,  0.7895125800000000,  0.6497246900000000 ]
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- symbol: O  # 48
  coordinates: [  0.3013202700000000,  0.2104874200000000,  0.1497246900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.4977205000000000,  0.6330860000000000,  0.9986076800000000 ]
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- symbol: O  # 50
  coordinates: [  0.4977205000000000,  0.3669140000000000,  0.4986076800000000 ]
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- symbol: O  # 51
  coordinates: [  0.5039582400000000,  0.7879517700000001,  0.2574494100000000 ]
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- symbol: O  # 52
  coordinates: [  0.5039582400000000,  0.2120482300000000,  0.7574494100000000 ]
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- symbol: O  # 53
  coordinates: [  0.5516709300000000,  0.0116859000000000,  0.1373290800000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.5516709300000000,  0.9883141000000000,  0.6373290800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0489314100000000,  0.0053927900000000,  0.1695384800000000 ]
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- symbol: O  # 56
  coordinates: [  0.0489314100000000,  0.9946072100000000,  0.6695384800000000 ]
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- symbol: O  # 57
  coordinates: [  0.1768578100000000,  0.0553535800000000,  0.5685005400000001 ]
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- symbol: O  # 58
  coordinates: [  0.1768578100000000,  0.9446464200000000,  0.0685005400000000 ]
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- symbol: O  # 59
  coordinates: [  0.7037517100000000,  0.8610162600000000,  0.2625171300000000 ]
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- symbol: O  # 60
  coordinates: [  0.7037517100000000,  0.1389837400000000,  0.7625171300000000 ]
  mass: 15.999400
- symbol: Si # 61
  coordinates: [  0.9798428900000000,  0.4305224100000000,  0.5373707300000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.9798428900000000,  0.5694775900000000,  0.0373707300000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.3182680500000000,  0.6694667700000000,  0.7410377900000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.3182680500000000,  0.3305332300000000,  0.2410377900000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.7535446500000000,  0.3893867900000000,  0.5526205300000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.7535446500000000,  0.6106132100000000,  0.0526205300000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.0840170100000000,  0.5524018700000000,  0.7425123700000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.0840170100000000,  0.4475981300000000,  0.2425123700000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.5490185600000000,  0.4709094100000000,  0.0640374700000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.5490185600000000,  0.5290905900000000,  0.5640374700000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.9984824100000000,  0.9305799000000000,  0.7512556100000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.9984824100000000,  0.0694201000000000,  0.2512556100000000 ]
  mass: 28.085500
- symbol: Si # 73
  coordinates: [  0.4798428900000000,  0.9305224100000000,  0.5373707300000000 ]
  mass: 28.085500
- symbol: Si # 74
  coordinates: [  0.4798428900000000,  0.0694775900000000,  0.0373707300000000 ]
  mass: 28.085500
- symbol: Si # 75
  coordinates: [  0.8182680500000000,  0.1694667700000000,  0.7410377900000000 ]
  mass: 28.085500
- symbol: Si # 76
  coordinates: [  0.8182680500000000,  0.8305332300000000,  0.2410377900000000 ]
  mass: 28.085500
- symbol: Si # 77
  coordinates: [  0.2535446500000000,  0.8893867900000000,  0.5526205300000000 ]
  mass: 28.085500
- symbol: Si # 78
  coordinates: [  0.2535446500000000,  0.1106132100000000,  0.0526205300000000 ]
  mass: 28.085500
- symbol: Si # 79
  coordinates: [  0.5840170099999999,  0.0524018700000000,  0.7425123700000000 ]
  mass: 28.085500
- symbol: Si # 80
  coordinates: [  0.5840170099999999,  0.9475981300000000,  0.2425123700000000 ]
  mass: 28.085500
- symbol: Si # 81
  coordinates: [  0.0490185600000000,  0.9709094100000000,  0.0640374700000000 ]
  mass: 28.085500
- symbol: Si # 82
  coordinates: [  0.0490185600000000,  0.0290905900000000,  0.5640374700000000 ]
  mass: 28.085500
- symbol: Si # 83
  coordinates: [  0.4984824100000000,  0.4305799000000000,  0.7512556100000000 ]
  mass: 28.085500
- symbol: Si # 84
  coordinates: [  0.4984824100000000,  0.5694201000000000,  0.2512556100000000 ]
  mass: 28.085500
- symbol: Ti # 85
  coordinates: [  0.0398277400000000,  0.2595328700000000,  0.9015779300000000 ]
  mass: 47.867000
- symbol: Ti # 86
  coordinates: [  0.0398277400000000,  0.7404671300000000,  0.4015779300000000 ]
  mass: 47.867000
- symbol: Ti # 87
  coordinates: [  0.5398277400000000,  0.7595328700000000,  0.9015779300000000 ]
  mass: 47.867000
- symbol: Ti # 88
  coordinates: [  0.5398277400000000,  0.2404671300000000,  0.4015779300000000 ]
  mass: 47.867000
- symbol: Cs # 89
  coordinates: [  0.7792490500000000,  0.3652491900000000,  0.3062756000000000 ]
  mass: 132.905452
- symbol: Cs # 90
  coordinates: [  0.7792490500000000,  0.6347508100000000,  0.8062756000000000 ]
  mass: 132.905452
- symbol: Cs # 91
  coordinates: [  0.2590597500000000,  0.6248687300000000,  0.9784942599999999 ]
  mass: 132.905452
- symbol: Cs # 92
  coordinates: [  0.2590597500000000,  0.3751312700000000,  0.4784942600000000 ]
  mass: 132.905452
- symbol: Cs # 93
  coordinates: [  0.2792490500000000,  0.8652491900000000,  0.3062756000000000 ]
  mass: 132.905452
- symbol: Cs # 94
  coordinates: [  0.2792490500000000,  0.1347508100000000,  0.8062756000000000 ]
  mass: 132.905452
- symbol: Cs # 95
  coordinates: [  0.7590597500000000,  0.1248687300000000,  0.9784942599999999 ]
  mass: 132.905452
- symbol: Cs # 96
  coordinates: [  0.7590597500000000,  0.8751312700000000,  0.4784942600000000 ]
  mass: 132.905452
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