Materials id 17552 / CaSiO3 / C2/c (15)

Phonon band structure

../../_images/mp-17552-band.png

Phonon DOS

../../_images/mp-17552-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17552-tprops.png

POSCAR.yaml

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

lattice:
- [    11.7780750899999997,     0.0000000000000000,    -0.0059460500000000 ] # a
- [     0.0000000000000000,     6.8273835399999996,     0.0000000000000000 ] # b
- [    -3.8022391400000002,     0.0000000000000000,     9.7894015000000003 ] # c
points:
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5000000000000000,  0.8554024200000000,  0.7500000000000000 ]
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- symbol: O  # 3
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  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.5504551100000000,  0.5547136800000000,  0.3964694900000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5504551100000000,  0.4452863200000000,  0.8964694900000000 ]
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- symbol: O  # 6
  coordinates: [  0.4495448900000000,  0.4452863200000000,  0.6035305100000000 ]
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- symbol: O  # 7
  coordinates: [  0.3869957000000000,  0.8046766400000001,  0.2520810700000000 ]
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- symbol: O  # 8
  coordinates: [  0.6130042999999999,  0.8046766400000001,  0.2479189300000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6130042999999999,  0.1953233600000000,  0.7479189300000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3869957000000000,  0.1953233600000000,  0.7520810700000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2697063300000000,  0.1016265900000000,  0.1105641200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7302936700000000,  0.1016265900000000,  0.3894358800000000 ]
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- symbol: O  # 13
  coordinates: [  0.3723640100000000,  0.9039705900000000,  0.9055308600000000 ]
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- symbol: O  # 14
  coordinates: [  0.6276359900000000,  0.9039705900000000,  0.5944691400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.6276359900000000,  0.0960294100000000,  0.0944691400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3723640100000000,  0.0960294100000000,  0.4055308600000000 ]
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- symbol: O  # 17
  coordinates: [  0.2697063300000000,  0.8983734100000000,  0.6105641200000000 ]
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- symbol: O  # 18
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- symbol: O  # 19
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- symbol: O  # 20
  coordinates: [  0.0000000000000000,  0.3554024200000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9495448900000000,  0.0547136800000000,  0.1035305100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0504551100000000,  0.0547136800000000,  0.3964694900000000 ]
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  coordinates: [  0.0504551100000000,  0.9452863200000000,  0.8964694900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9495448900000000,  0.9452863200000000,  0.6035305100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.8869957000000001,  0.3046766400000000,  0.2520810700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1130043000000000,  0.3046766400000000,  0.2479189300000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.1130043000000000,  0.6953233599999999,  0.7479189300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8869957000000001,  0.6953233599999999,  0.7520810700000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7697063300000000,  0.6016265900000000,  0.1105641200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2302936700000000,  0.6016265900000000,  0.3894358800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.8723640100000000,  0.4039705900000000,  0.9055308600000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1276359900000000,  0.4039705900000000,  0.5944691400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1276359900000000,  0.5960294100000000,  0.0944691400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.8723640100000000,  0.5960294100000000,  0.4055308600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7697063300000000,  0.3983734100000000,  0.6105641200000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.2302936700000000,  0.3983734100000000,  0.8894358800000000 ]
  mass: 15.999400
- symbol: Si # 37
  coordinates: [  0.5000000000000000,  0.6576198300000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.5000000000000000,  0.3423801700000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.3710979200000000,  0.0479388800000000,  0.2552782200000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.6289020800000000,  0.0479388800000000,  0.2447217800000000 ]
  mass: 28.085500
- symbol: Si # 41
  coordinates: [  0.6289020800000000,  0.9520611200000000,  0.7447217800000000 ]
  mass: 28.085500
- symbol: Si # 42
  coordinates: [  0.3710979200000000,  0.9520611200000000,  0.7552782200000000 ]
  mass: 28.085500
- symbol: Si # 43
  coordinates: [  0.0000000000000000,  0.1576198300000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 44
  coordinates: [  0.0000000000000000,  0.8423801700000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 45
  coordinates: [  0.8710979200000000,  0.5479388800000000,  0.2552782200000000 ]
  mass: 28.085500
- symbol: Si # 46
  coordinates: [  0.1289020800000000,  0.5479388800000000,  0.2447217800000000 ]
  mass: 28.085500
- symbol: Si # 47
  coordinates: [  0.1289020800000000,  0.4520611200000000,  0.7447217800000000 ]
  mass: 28.085500
- symbol: Si # 48
  coordinates: [  0.8710979200000000,  0.4520611200000000,  0.7552782200000000 ]
  mass: 28.085500
- symbol: Ca # 49
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.4132046900000000,  0.2588330300000000,  0.0009244100000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.5867953100000000,  0.2588330300000000,  0.4990755900000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.5867953100000000,  0.7411669700000000,  0.9990755900000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.4132046900000000,  0.7411669700000000,  0.5009244100000000 ]
  mass: 40.078000
- symbol: Ca # 55
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
  mass: 40.078000
- symbol: Ca # 56
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 40.078000
- symbol: Ca # 57
  coordinates: [  0.9132046900000000,  0.7588330300000000,  0.0009244100000000 ]
  mass: 40.078000
- symbol: Ca # 58
  coordinates: [  0.0867953100000000,  0.7588330300000000,  0.4990755900000000 ]
  mass: 40.078000
- symbol: Ca # 59
  coordinates: [  0.0867953100000000,  0.2411669700000000,  0.9990755900000000 ]
  mass: 40.078000
- symbol: Ca # 60
  coordinates: [  0.9132046900000000,  0.2411669700000000,  0.5009244100000000 ]
  mass: 40.078000
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

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.

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