Materials id 558707 / K2UAs2O9 / Pmmn (59)

Phonon band structure

../../_images/mp-558707-band.png

Phonon DOS

../../_images/mp-558707-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558707-tprops.png

POSCAR.yaml

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

lattice:
- [    12.5431621799999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3349975399999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6881723099999997 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.0000000000000000,  0.3324738600000000,  0.4927113400000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.5000000000000000,  0.1675261400000000,  0.5072886599999999 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.5000000000000000,  0.8324738600000000,  0.5072886599999999 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.0000000000000000,  0.6675261400000000,  0.4927113400000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.1702249300000000,  0.0000000000000000,  0.5224434999999999 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.8297750699999999,  0.0000000000000000,  0.5224434999999999 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.6702249300000001,  0.5000000000000000,  0.4775565000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.3297750700000000,  0.5000000000000000,  0.4775565000000000 ]
  mass: 39.098300
- symbol: U  # 9
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 10
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 11
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 12
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: As # 13
  coordinates: [  0.5000000000000000,  0.3805622300000000,  0.9693490600000000 ]
  mass: 74.921600
- symbol: As # 14
  coordinates: [  0.3706898800000000,  0.0000000000000000,  0.9966105300000000 ]
  mass: 74.921600
- symbol: As # 15
  coordinates: [  0.5000000000000000,  0.6194377700000000,  0.9693490600000000 ]
  mass: 74.921600
- symbol: As # 16
  coordinates: [  0.1293101200000000,  0.5000000000000000,  0.0033894700000000 ]
  mass: 74.921600
- symbol: As # 17
  coordinates: [  0.8706898800000000,  0.5000000000000000,  0.0033894700000000 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.0000000000000000,  0.8805622300000000,  0.0306509400000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.0000000000000000,  0.1194377700000000,  0.0306509400000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.6293101200000000,  0.0000000000000000,  0.9966105300000000 ]
  mass: 74.921600
- symbol: O  # 21
  coordinates: [  0.8235670400000000,  0.2678882800000000,  0.7285297200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8912827900000000,  0.1711730000000000,  0.1622248500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3754263200000000,  0.0000000000000000,  0.2844711000000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3132222500000000,  0.1006919400000000,  0.8631462800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8616485000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8754263200000000,  0.5000000000000000,  0.7155289000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6764329600000000,  0.2321117200000000,  0.2714702800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1867777500000000,  0.3993080600000000,  0.1368537200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.8132222500000000,  0.6006919400000000,  0.1368537200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1764329600000000,  0.7321117200000000,  0.7285297200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5000000000000000,  0.3900599600000000,  0.2558754100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.1087172100000000,  0.8288270000000000,  0.1622248500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1737949400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8262050600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1383515000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.3235670400000000,  0.7678882800000000,  0.2714702800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3132222500000000,  0.8993080600000000,  0.8631462800000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6867777500000000,  0.8993080600000000,  0.8631462800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6764329600000000,  0.7678882800000000,  0.2714702800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6087172100000000,  0.6711730000000000,  0.8377751500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1087172100000000,  0.1711730000000000,  0.1622248500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1867777500000000,  0.6006919400000000,  0.1368537200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.8912827900000000,  0.8288270000000000,  0.1622248500000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3912827900000000,  0.6711730000000000,  0.8377751500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8235670400000000,  0.7321117200000000,  0.7285297200000000 ]
  mass: 15.999400
- symbol: O  # 46
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- symbol: O  # 47
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  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.0000000000000000,  0.1099400400000000,  0.7441245900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6245736800000000,  0.0000000000000000,  0.2844711000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6867777500000000,  0.1006919400000000,  0.8631462800000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8132222500000000,  0.3993080600000000,  0.1368537200000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0000000000000000,  0.8900599600000000,  0.7441245900000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.3912827900000000,  0.3288270000000000,  0.8377751500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.1245736800000000,  0.5000000000000000,  0.7155289000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3235670400000000,  0.2321117200000000,  0.2714702800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1764329600000000,  0.2678882800000000,  0.7285297200000000 ]
  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

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