Materials id 585516 / Ca3Si2O7 / Ima2 (46)

Phonon band structure

../../_images/mp-585516-band.png

Phonon DOS

../../_images/mp-585516-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-585516-tprops.png

POSCAR.yaml

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

lattice:
- [    21.8841118799999990,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.0744661400000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3965043700000006 ] # c
points:
- symbol: Ca # 1
  coordinates: [  0.1044644600000000,  0.5040147400000000,  0.2183765100000000 ]
  mass: 40.078000
- symbol: Ca # 2
  coordinates: [  0.3955355400000000,  0.9959852600000000,  0.7183765100000000 ]
  mass: 40.078000
- symbol: Ca # 3
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.9879964800000000 ]
  mass: 40.078000
- symbol: Ca # 4
  coordinates: [  0.3317774400000000,  0.9965186800000000,  0.0112830400000000 ]
  mass: 40.078000
- symbol: Ca # 5
  coordinates: [  0.1682225600000000,  0.9965186800000000,  0.0112830400000000 ]
  mass: 40.078000
- symbol: Ca # 6
  coordinates: [  0.3317774400000000,  0.5034813200000000,  0.5112830400000000 ]
  mass: 40.078000
- symbol: Ca # 7
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.4879964800000000 ]
  mass: 40.078000
- symbol: Ca # 8
  coordinates: [  0.1682225600000000,  0.5034813200000000,  0.5112830400000000 ]
  mass: 40.078000
- symbol: Ca # 9
  coordinates: [  0.2500000000000000,  0.4990758200000000,  0.7860033100000000 ]
  mass: 40.078000
- symbol: Ca # 10
  coordinates: [  0.2500000000000000,  0.0009241800000000,  0.2860033100000000 ]
  mass: 40.078000
- symbol: Ca # 11
  coordinates: [  0.3955355400000000,  0.5040147400000000,  0.2183765100000000 ]
  mass: 40.078000
- symbol: Ca # 12
  coordinates: [  0.1044644600000000,  0.9959852600000000,  0.7183765100000000 ]
  mass: 40.078000
- symbol: Ca # 13
  coordinates: [  0.6044644600000000,  0.0040147400000000,  0.7183765100000000 ]
  mass: 40.078000
- symbol: Ca # 14
  coordinates: [  0.8955355400000000,  0.4959852600000000,  0.2183765100000000 ]
  mass: 40.078000
- symbol: Ca # 15
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.4879964800000000 ]
  mass: 40.078000
- symbol: Ca # 16
  coordinates: [  0.8317774400000000,  0.4965186800000000,  0.5112830400000000 ]
  mass: 40.078000
- symbol: Ca # 17
  coordinates: [  0.6682225600000000,  0.4965186800000000,  0.5112830400000000 ]
  mass: 40.078000
- symbol: Ca # 18
  coordinates: [  0.8317774400000000,  0.0034813200000000,  0.0112830400000000 ]
  mass: 40.078000
- symbol: Ca # 19
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.9879964800000000 ]
  mass: 40.078000
- symbol: Ca # 20
  coordinates: [  0.6682225600000000,  0.0034813200000000,  0.0112830400000000 ]
  mass: 40.078000
- symbol: Ca # 21
  coordinates: [  0.7500000000000000,  0.9990758199999999,  0.2860033100000000 ]
  mass: 40.078000
- symbol: Ca # 22
  coordinates: [  0.7500000000000000,  0.5009241800000001,  0.7860033100000000 ]
  mass: 40.078000
- symbol: Ca # 23
  coordinates: [  0.8955355400000000,  0.0040147400000000,  0.7183765100000000 ]
  mass: 40.078000
- symbol: Ca # 24
  coordinates: [  0.6044644600000000,  0.4959852600000000,  0.2183765100000000 ]
  mass: 40.078000
- symbol: Si # 25
  coordinates: [  0.2500000000000000,  0.9276931700000000,  0.5968290500000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.1007422000000000,  0.0589522800000000,  0.4089948100000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.1007422000000000,  0.4410477200000000,  0.9089948100000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.3992578000000000,  0.4410477200000000,  0.9089948100000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.3992578000000000,  0.0589522800000000,  0.4089948100000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2403648600000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7403648600000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.2500000000000000,  0.5723068300000000,  0.0968290500000000 ]
  mass: 28.085500
- symbol: Si # 33
  coordinates: [  0.7500000000000000,  0.4276931700000000,  0.0968290500000000 ]
  mass: 28.085500
- symbol: Si # 34
  coordinates: [  0.6007422000000000,  0.5589522800000000,  0.9089948100000000 ]
  mass: 28.085500
- symbol: Si # 35
  coordinates: [  0.6007422000000000,  0.9410477200000000,  0.4089948100000000 ]
  mass: 28.085500
- symbol: Si # 36
  coordinates: [  0.8992578000000000,  0.9410477200000000,  0.4089948100000000 ]
  mass: 28.085500
- symbol: Si # 37
  coordinates: [  0.8992578000000000,  0.5589522800000000,  0.9089948100000000 ]
  mass: 28.085500
- symbol: Si # 38
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7403648600000000 ]
  mass: 28.085500
- symbol: Si # 39
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2403648600000000 ]
  mass: 28.085500
- symbol: Si # 40
  coordinates: [  0.7500000000000000,  0.0723068300000000,  0.5968290500000000 ]
  mass: 28.085500
- symbol: O  # 41
  coordinates: [  0.0920144200000000,  0.3054233300000000,  0.0374726300000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4038829700000000,  0.7598459100000000,  0.9035066500000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4038829700000000,  0.7401540900000000,  0.4035066500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2500000000000000,  0.7907720700000000,  0.4644743600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.4079855800000000,  0.3054233300000000,  0.0374726300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0408682400000000,  0.3085610100000000,  0.8314013600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4574183600000000,  0.6791622300000000,  0.6583164600000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1907269000000000,  0.7051325600000000,  0.1642855100000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3092731000000000,  0.7948674400000000,  0.6642855100000000 ]
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- symbol: O  # 50
  coordinates: [  0.3092731000000000,  0.7051325600000000,  0.1642855100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.4591317600000000,  0.1914389900000000,  0.3314013600000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2500000000000000,  0.2502963900000000,  0.5976229800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0425816400000000,  0.8208377700000000,  0.1583164600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1907269000000000,  0.7948674400000000,  0.6642855100000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4591317600000000,  0.3085610100000000,  0.8314013600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3402729400000000,  0.2993244100000000,  0.8463583000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0920144200000000,  0.1945766700000000,  0.5374726300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4079855800000000,  0.1945766700000000,  0.5374726300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.3402729400000000,  0.2006755900000000,  0.3463583000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1597270600000000,  0.2006755900000000,  0.3463583000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4574183600000000,  0.8208377700000000,  0.1583164600000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.2500000000000000,  0.2497036100000000,  0.0976229800000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.2500000000000000,  0.7092279300000000,  0.9644743600000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1597270600000000,  0.2993244100000000,  0.8463583000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0961170300000000,  0.7401540900000000,  0.4035066500000000 ]
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- symbol: O  # 66
  coordinates: [  0.0408682400000000,  0.1914389900000000,  0.3314013600000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0961170300000000,  0.7598459100000000,  0.9035066500000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0425816400000000,  0.6791622300000000,  0.6583164600000000 ]
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- symbol: O  # 69
  coordinates: [  0.5920144200000000,  0.8054233300000000,  0.5374726300000000 ]
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- symbol: O  # 70
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- symbol: O  # 71
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- symbol: O  # 73
  coordinates: [  0.9079855800000000,  0.8054233300000000,  0.5374726300000000 ]
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- symbol: O  # 74
  coordinates: [  0.5408682400000000,  0.8085610100000000,  0.3314013600000000 ]
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- symbol: O  # 75
  coordinates: [  0.9574183600000000,  0.1791622300000000,  0.1583164600000000 ]
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- symbol: O  # 76
  coordinates: [  0.6907269000000000,  0.2051325600000000,  0.6642855100000000 ]
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- symbol: O  # 77
  coordinates: [  0.8092731000000000,  0.2948674400000000,  0.1642855100000000 ]
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- symbol: O  # 78
  coordinates: [  0.8092731000000000,  0.2051325600000000,  0.6642855100000000 ]
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- symbol: O  # 79
  coordinates: [  0.9591317600000000,  0.6914389900000000,  0.8314013600000000 ]
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- symbol: O  # 80
  coordinates: [  0.7500000000000000,  0.7502963900000000,  0.0976229800000000 ]
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- symbol: O  # 81
  coordinates: [  0.5425816400000000,  0.3208377700000000,  0.6583164600000000 ]
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- symbol: O  # 82
  coordinates: [  0.6907269000000000,  0.2948674400000000,  0.1642855100000000 ]
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- symbol: O  # 83
  coordinates: [  0.9591317600000000,  0.8085610100000000,  0.3314013600000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.8402729400000000,  0.7993244100000000,  0.3463583000000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.5920144200000000,  0.6945766700000000,  0.0374726300000000 ]
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- symbol: O  # 86
  coordinates: [  0.9079855800000000,  0.6945766700000000,  0.0374726300000000 ]
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- symbol: O  # 87
  coordinates: [  0.8402729400000000,  0.7006755900000000,  0.8463583000000000 ]
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- symbol: O  # 88
  coordinates: [  0.6597270600000000,  0.7006755900000000,  0.8463583000000000 ]
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- symbol: O  # 89
  coordinates: [  0.9574183600000000,  0.3208377700000000,  0.6583164600000000 ]
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- symbol: O  # 90
  coordinates: [  0.7500000000000000,  0.7497036100000000,  0.5976229800000000 ]
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- symbol: O  # 91
  coordinates: [  0.7500000000000000,  0.2092279300000000,  0.4644743600000000 ]
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- symbol: O  # 92
  coordinates: [  0.6597270600000000,  0.7993244100000000,  0.3463583000000000 ]
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- symbol: O  # 93
  coordinates: [  0.5961170300000000,  0.2401540900000000,  0.9035066500000000 ]
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- symbol: O  # 94
  coordinates: [  0.5408682400000000,  0.6914389900000000,  0.8314013600000000 ]
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- symbol: O  # 95
  coordinates: [  0.5961170300000000,  0.2598459100000000,  0.4035066500000000 ]
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- symbol: O  # 96
  coordinates: [  0.5425816400000000,  0.1791622300000000,  0.1583164600000000 ]
  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

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