Materials id 600039 / SiO2 / Cmcm (63)

Phonon band structure

../../_images/mp-600039-band.png

Phonon DOS

../../_images/mp-600039-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-600039-tprops.png

POSCAR.yaml

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

lattice:
- [    15.9363895499999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.5786274999999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.5988394499999998 ] # c
points:
- symbol: Si # 1
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  mass: 28.085500
- symbol: Si # 2
  coordinates: [  0.3274256300000000,  0.1587317700000000,  0.5628438900000000 ]
  mass: 28.085500
- symbol: Si # 3
  coordinates: [  0.1725743700000000,  0.3412682300000000,  0.0628438900000000 ]
  mass: 28.085500
- symbol: Si # 4
  coordinates: [  0.1725743700000000,  0.6587317700000000,  0.9371561100000000 ]
  mass: 28.085500
- symbol: Si # 5
  coordinates: [  0.1725743700000000,  0.6587317700000000,  0.5628438900000000 ]
  mass: 28.085500
- symbol: Si # 6
  coordinates: [  0.1725743700000000,  0.3412682300000000,  0.4371561100000000 ]
  mass: 28.085500
- symbol: Si # 7
  coordinates: [  0.3274256300000000,  0.1587317700000000,  0.9371561100000000 ]
  mass: 28.085500
- symbol: Si # 8
  coordinates: [  0.3274256300000000,  0.8412682300000000,  0.0628438900000000 ]
  mass: 28.085500
- symbol: Si # 9
  coordinates: [  0.0000000000000000,  0.6585923900000000,  0.4373005700000000 ]
  mass: 28.085500
- symbol: Si # 10
  coordinates: [  0.0000000000000000,  0.3414076100000000,  0.5626994300000000 ]
  mass: 28.085500
- symbol: Si # 11
  coordinates: [  0.0000000000000000,  0.6585923900000000,  0.0626994300000000 ]
  mass: 28.085500
- symbol: Si # 12
  coordinates: [  0.0000000000000000,  0.3414076100000000,  0.9373005700000000 ]
  mass: 28.085500
- symbol: Si # 13
  coordinates: [  0.8274256300000000,  0.3412682300000000,  0.4371561100000000 ]
  mass: 28.085500
- symbol: Si # 14
  coordinates: [  0.8274256300000000,  0.6587317700000000,  0.5628438900000000 ]
  mass: 28.085500
- symbol: Si # 15
  coordinates: [  0.6725743700000000,  0.8412682300000000,  0.0628438900000000 ]
  mass: 28.085500
- symbol: Si # 16
  coordinates: [  0.6725743700000000,  0.1587317700000000,  0.9371561100000000 ]
  mass: 28.085500
- symbol: Si # 17
  coordinates: [  0.6725743700000000,  0.1587317700000000,  0.5628438900000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.6725743700000000,  0.8412682300000000,  0.4371561100000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.8274256300000000,  0.6587317700000000,  0.9371561100000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.8274256300000000,  0.3412682300000000,  0.0628438900000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.5000000000000000,  0.1585923900000000,  0.4373005700000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.5000000000000000,  0.8414076100000000,  0.5626994300000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.5000000000000000,  0.1585923900000000,  0.0626994300000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.5000000000000000,  0.8414076100000000,  0.9373005700000000 ]
  mass: 28.085500
- symbol: O  # 25
  coordinates: [  0.4144977200000000,  0.7692346400000000,  0.4982441100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4144977200000000,  0.2307653600000000,  0.5017558900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0855022800000000,  0.2692346400000000,  0.0017558900000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0855022800000000,  0.7307653600000000,  0.9982441100000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0855022800000000,  0.7307653600000000,  0.5017558900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0855022800000000,  0.2692346400000000,  0.4982441100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4144977200000000,  0.2307653600000000,  0.9982441100000000 ]
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- symbol: O  # 32
  coordinates: [  0.4144977200000000,  0.7692346400000000,  0.0017558900000000 ]
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- symbol: O  # 33
  coordinates: [  0.3181761600000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: O  # 34
  coordinates: [  0.1818238400000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: O  # 35
  coordinates: [  0.1818238400000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3181761600000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3270566700000000,  0.8429536600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.3270566700000000,  0.1570463400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.1729433300000000,  0.3429536600000000,  0.2500000000000000 ]
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- symbol: O  # 40
  coordinates: [  0.1729433300000000,  0.6570463400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5000000000000000 ]
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- symbol: O  # 43
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
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- symbol: O  # 44
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
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- symbol: O  # 53
  coordinates: [  0.5855022800000000,  0.2307653600000000,  0.5017558900000000 ]
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- symbol: O  # 54
  coordinates: [  0.5855022800000000,  0.7692346400000000,  0.4982441100000000 ]
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- symbol: O  # 55
  coordinates: [  0.9144977200000000,  0.7307653600000000,  0.9982441100000000 ]
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  coordinates: [  0.9144977200000000,  0.2692346400000000,  0.0017558900000000 ]
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- symbol: O  # 60
  coordinates: [  0.8181761600000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: O  # 61
  coordinates: [  0.8270566700000000,  0.3429536600000000,  0.2500000000000000 ]
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- symbol: O  # 62
  coordinates: [  0.8270566700000000,  0.6570463400000000,  0.7500000000000000 ]
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- symbol: O  # 63
  coordinates: [  0.6729433300000000,  0.8429536600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.6729433300000000,  0.1570463400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5000000000000000 ]
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  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5000000000000000 ]
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  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
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  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

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