Materials id 557432 / GeClO2F5 / C222_1 (20)

Phonon band structure

../../_images/mp-557432-band.png

Phonon DOS

../../_images/mp-557432-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-557432-tprops.png

POSCAR.yaml

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

lattice:
- [     7.4701041200000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.9871429400000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.8274444100000000 ] # c
points:
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  mass: 72.640000
- symbol: Ge # 2
  coordinates: [  0.6216185300000000,  0.1142336700000000,  0.4338101800000000 ]
  mass: 72.640000
- symbol: Ge # 3
  coordinates: [  0.3783814700000000,  0.1142336700000000,  0.0661898200000000 ]
  mass: 72.640000
- symbol: Ge # 4
  coordinates: [  0.1216185300000000,  0.3857663300000000,  0.5661898200000000 ]
  mass: 72.640000
- symbol: Ge # 5
  coordinates: [  0.3783814700000000,  0.8857663300000000,  0.9338101800000000 ]
  mass: 72.640000
- symbol: Ge # 6
  coordinates: [  0.1216185300000000,  0.6142336700000000,  0.4338101800000000 ]
  mass: 72.640000
- symbol: Ge # 7
  coordinates: [  0.8783814700000000,  0.6142336700000000,  0.0661898200000000 ]
  mass: 72.640000
- symbol: Ge # 8
  coordinates: [  0.6216185300000000,  0.8857663300000000,  0.5661898200000000 ]
  mass: 72.640000
- symbol: Cl # 9
  coordinates: [  0.0000000000000000,  0.1116520800000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 10
  coordinates: [  0.0000000000000000,  0.2250793800000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 11
  coordinates: [  0.5000000000000000,  0.3883479200000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 12
  coordinates: [  0.5000000000000000,  0.2749206200000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 13
  coordinates: [  0.5000000000000000,  0.6116520800000000,  0.7500000000000000 ]
  mass: 35.453000
- symbol: Cl # 14
  coordinates: [  0.5000000000000000,  0.7250793800000001,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 15
  coordinates: [  0.0000000000000000,  0.8883479200000000,  0.2500000000000000 ]
  mass: 35.453000
- symbol: Cl # 16
  coordinates: [  0.0000000000000000,  0.7749206199999999,  0.7500000000000000 ]
  mass: 35.453000
- symbol: O  # 17
  coordinates: [  0.5922202800000000,  0.4361692800000000,  0.3644210400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9077797200000000,  0.0638307200000000,  0.8644210400000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9305257300000001,  0.1770263100000000,  0.1247062700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4077797200000000,  0.4361692800000000,  0.1355789600000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0694742700000000,  0.1770263100000000,  0.3752937300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4305257300000000,  0.3229736900000000,  0.8752937300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.5694742699999999,  0.3229736900000000,  0.6247062700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.0922202800000000,  0.0638307200000000,  0.6355789600000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.0922202800000000,  0.9361692800000000,  0.3644210400000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4077797200000000,  0.5638307200000000,  0.8644210400000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4305257300000000,  0.6770263100000000,  0.1247062700000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.9077797200000000,  0.9361692800000000,  0.1355789600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5694742699999999,  0.6770263100000000,  0.3752937300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9305257300000001,  0.8229736900000000,  0.8752937300000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0694742700000000,  0.8229736900000000,  0.6247062700000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5922202800000000,  0.5638307200000000,  0.6355789600000000 ]
  mass: 15.999400
- symbol: F  # 33
  coordinates: [  0.5781421900000000,  0.1589212000000000,  0.9958579900000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.1905553400000000,  0.2813773800000000,  0.6502993000000000 ]
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- symbol: F  # 35
  coordinates: [  0.5331330600000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.9218578100000000,  0.3410788000000000,  0.4958579900000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.3090609900000000,  0.4419895500000000,  0.6364279000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.6905553400000000,  0.2186226200000000,  0.3497007000000000 ]
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- symbol: F  # 39
  coordinates: [  0.3094446600000000,  0.2186226200000000,  0.1502993000000000 ]
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- symbol: F  # 40
  coordinates: [  0.1909390100000000,  0.0580104500000000,  0.1364279000000000 ]
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- symbol: F  # 41
  coordinates: [  0.7691834400000001,  0.3623342400000000,  0.1149948700000000 ]
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- symbol: F  # 42
  coordinates: [  0.8094446600000000,  0.2813773800000000,  0.8497007000000000 ]
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- symbol: F  # 43
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- symbol: F  # 44
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- symbol: F  # 51
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  coordinates: [  0.0781421900000000,  0.6589212000000000,  0.9958579900000000 ]
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  coordinates: [  0.6905553400000000,  0.7813773800000000,  0.6502993000000000 ]
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- symbol: F  # 55
  coordinates: [  0.0331330600000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: F  # 56
  coordinates: [  0.4218578100000000,  0.8410788000000000,  0.4958579900000000 ]
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- symbol: F  # 57
  coordinates: [  0.8090609900000000,  0.9419895500000000,  0.6364279000000000 ]
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- symbol: F  # 58
  coordinates: [  0.1905553400000000,  0.7186226200000000,  0.3497007000000000 ]
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  coordinates: [  0.8094446600000000,  0.7186226200000000,  0.1502993000000000 ]
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- symbol: F  # 60
  coordinates: [  0.6909390100000000,  0.5580104500000000,  0.1364279000000000 ]
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- symbol: F  # 61
  coordinates: [  0.2691834400000000,  0.8623342400000000,  0.1149948700000000 ]
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- symbol: F  # 62
  coordinates: [  0.3094446600000000,  0.7813773800000000,  0.8497007000000000 ]
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  coordinates: [  0.9668669400000000,  0.5000000000000000,  0.0000000000000000 ]
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  coordinates: [  0.3090609900000000,  0.5580104500000000,  0.3635721000000000 ]
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- symbol: F  # 66
  coordinates: [  0.1909390100000000,  0.9419895500000000,  0.8635721000000000 ]
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  coordinates: [  0.9218578100000000,  0.6589212000000000,  0.5041420100000000 ]
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  coordinates: [  0.7691834400000001,  0.6376657600000000,  0.8850051300000000 ]
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- symbol: F  # 71
  coordinates: [  0.5781421900000000,  0.8410788000000000,  0.0041420100000000 ]
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- symbol: F  # 72
  coordinates: [  0.0000000000000000,  0.5825629100000000,  0.2500000000000000 ]
  mass: 18.998403
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