Materials id 561086 / CaSiO3 / C2/c (15)

Phonon band structure

../../_images/mp-561086-band.png

Phonon DOS

../../_images/mp-561086-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-561086-tprops.png

POSCAR.yaml

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

lattice:
- [     6.8090186499999996,     0.0000000000000000,     0.0014102300000000 ] # a
- [     0.0000000000000000,    11.8142306300000008,     0.0000000000000000 ] # b
- [    -0.2198263400000000,     0.0000000000000000,    19.5687695800000014 ] # c
points:
- symbol: Ca # 1
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  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.0000000000000000,  0.6717158100000000,  0.7500000000000000 ]
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- symbol: Ca # 3
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- symbol: Ca # 4
  coordinates: [  0.4891898500000000,  0.8351877599999999,  0.9995485600000000 ]
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- symbol: Ca # 5
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- symbol: Ca # 6
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- symbol: Ca # 7
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- symbol: Ca # 8
  coordinates: [  0.0108101500000000,  0.6648122400000001,  0.0004514400000000 ]
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- symbol: Ca # 9
  coordinates: [  0.0000000000000000,  0.6580959199999999,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.9891898500000000,  0.6648122400000001,  0.4995485600000000 ]
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- symbol: Ca # 11
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.5000000000000000,  0.5041889400000000,  0.2500000000000000 ]
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- symbol: Ca # 13
  coordinates: [  0.0000000000000000,  0.3282841900000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.5000000000000000,  0.1717158100000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 15
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  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.9891898500000000,  0.3351877600000000,  0.9995485600000000 ]
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- symbol: Ca # 17
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- symbol: Ca # 18
  coordinates: [  0.0000000000000000,  0.3419040800000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 19
  coordinates: [  0.0108101500000000,  0.3351877600000000,  0.5004514400000000 ]
  mass: 40.078000
- symbol: Ca # 20
  coordinates: [  0.5108101500000000,  0.1648122400000000,  0.0004514400000000 ]
  mass: 40.078000
- symbol: Ca # 21
  coordinates: [  0.5000000000000000,  0.1580959200000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 22
  coordinates: [  0.4891898500000000,  0.1648122400000000,  0.4995485600000000 ]
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- symbol: Ca # 23
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Ca # 24
  coordinates: [  0.0000000000000000,  0.0041889400000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Si # 25
  coordinates: [  0.2994192100000000,  0.7020203600000000,  0.3777935600000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.7005807900000000,  0.7020203600000000,  0.1222064400000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.2939517700000000,  0.9624877500000000,  0.3750788700000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.4052305900000000,  0.6703921100000000,  0.8721314700000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.7060482300000001,  0.9624877500000000,  0.1249211300000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.9052305899999999,  0.8296078900000000,  0.3721314700000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.2005807900000000,  0.7979796400000000,  0.6222064400000000 ]
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- symbol: Si # 32
  coordinates: [  0.5947694100000001,  0.6703921100000000,  0.6278685300000000 ]
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- symbol: Si # 33
  coordinates: [  0.0947694100000000,  0.8296078900000000,  0.1278685300000000 ]
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- symbol: Si # 34
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- symbol: Si # 35
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- symbol: Si # 36
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- symbol: Si # 37
  coordinates: [  0.7994192100000000,  0.2020203600000000,  0.3777935600000000 ]
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- symbol: Si # 38
  coordinates: [  0.2005807900000000,  0.2020203600000000,  0.1222064400000000 ]
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- symbol: Si # 39
  coordinates: [  0.7939517699999999,  0.4624877500000000,  0.3750788700000000 ]
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- symbol: Si # 40
  coordinates: [  0.9052305899999999,  0.1703921100000000,  0.8721314700000000 ]
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- symbol: Si # 41
  coordinates: [  0.2060482300000000,  0.4624877500000000,  0.1249211300000000 ]
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- symbol: Si # 42
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- symbol: Si # 43
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- symbol: Si # 44
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- symbol: Si # 45
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- symbol: Si # 48
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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
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116
- 117
- 118
- 119
- 120

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