Materials id 9332 / KGaPO4F / Pna2_1 (33)

Phonon band structure

../../_images/mp-9332-band.png

Phonon DOS

../../_images/mp-9332-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9332-tprops.png

POSCAR.yaml

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

lattice:
- [    12.7686160999999991,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.3241008200000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.4954848500000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7572324600000000,  0.5407276700000000,  0.6322335700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.5968952500000000,  0.3150092700000000,  0.2452825200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9031047500000000,  0.8150092700000000,  0.7452825199999999 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.0968952500000000,  0.1849907300000000,  0.2452825200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5986702900000000,  0.6898347400000000,  0.7818276500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.4013297100000000,  0.3101652600000000,  0.2818276500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0986702900000000,  0.8101652600000000,  0.7818276500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.9013297100000000,  0.1898347400000000,  0.2818276500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.7415392700000000,  0.9505653900000000,  0.9030491100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.2584607300000000,  0.0494346100000000,  0.4030491100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.2415392700000000,  0.5494346100000000,  0.9030491100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.7584607300000000,  0.4505653900000000,  0.4030491100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7427675400000000,  0.0407276700000000,  0.1322335700000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2572324600000000,  0.9592723300000000,  0.6322335700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2427675400000000,  0.4592723300000000,  0.1322335700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4031047500000000,  0.6849907300000000,  0.7452825199999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.8861839700000000,  0.1924998600000000,  0.9874555600000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.1138160300000000,  0.8075001400000000,  0.4874555600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.3861839700000000,  0.3075001400000000,  0.9874555600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4886878900000000,  0.9694364100000000,  0.8844961900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8867125700000000,  0.8068370100000000,  0.0451743300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1132874300000000,  0.1931629900000000,  0.5451743300000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3867125700000000,  0.6931629900000000,  0.0451743300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6132874300000000,  0.3068370100000000,  0.5451743300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9866750900000000,  0.4829493300000000,  0.1516022300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0133249100000000,  0.5170506700000000,  0.6516022299999999 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4866750900000000,  0.0170506700000000,  0.1516022300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5133249100000000,  0.9829493300000000,  0.6516022299999999 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0113121100000000,  0.4694364100000000,  0.3844961900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9886878900000000,  0.5305635900000000,  0.8844961900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5113121100000000,  0.0305635900000000,  0.3844961900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6138160300000000,  0.6924998600000000,  0.4874555600000000 ]
  mass: 15.999400
- symbol: F  # 33
  coordinates: [  0.7734679700000000,  0.4815130900000000,  0.1435716400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.2265320300000000,  0.5184869100000000,  0.6435716400000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.2734679700000000,  0.0184869100000000,  0.1435716400000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.7265320300000000,  0.9815130900000000,  0.6435716400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.7293981500000000,  0.0264024100000000,  0.3935489500000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.2706018500000000,  0.9735975900000000,  0.8935489500000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.2293981500000000,  0.4735975900000000,  0.3935489500000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.7706018500000000,  0.5264024100000000,  0.8935489500000000 ]
  mass: 18.998403
- symbol: P  # 41
  coordinates: [  0.8162749700000000,  0.0001533000000000,  0.0162313400000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.1837250300000000,  0.9998467000000000,  0.5162313400000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.3162749700000000,  0.4998467000000000,  0.0162313400000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.6837250300000000,  0.5001533000000000,  0.5162313400000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.4996618100000000,  0.8277203100000000,  0.7646752999999999 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.5003381900000000,  0.1722796900000000,  0.2646753000000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.9996618100000000,  0.6722796900000000,  0.7646752999999999 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.0003381900000000,  0.3277203100000000,  0.2646753000000000 ]
  mass: 30.973762
- symbol: K  # 49
  coordinates: [  0.1209108100000000,  0.2262703100000000,  0.8129844600000000 ]
  mass: 39.098300
- symbol: K  # 50
  coordinates: [  0.3790891900000000,  0.7262703100000000,  0.3129844600000000 ]
  mass: 39.098300
- symbol: K  # 51
  coordinates: [  0.6209108100000000,  0.2737296900000000,  0.8129844600000000 ]
  mass: 39.098300
- symbol: K  # 52
  coordinates: [  0.6044411800000000,  0.6934445400000000,  0.0692633500000000 ]
  mass: 39.098300
- symbol: K  # 53
  coordinates: [  0.8955588200000000,  0.1934445400000000,  0.5692633499999999 ]
  mass: 39.098300
- symbol: K  # 54
  coordinates: [  0.3955588200000000,  0.3065554600000000,  0.5692633499999999 ]
  mass: 39.098300
- symbol: K  # 55
  coordinates: [  0.1044411800000000,  0.8065554600000000,  0.0692633500000000 ]
  mass: 39.098300
- symbol: K  # 56
  coordinates: [  0.8790891900000000,  0.7737296900000000,  0.3129844600000000 ]
  mass: 39.098300
- symbol: Ga # 57
  coordinates: [  0.8882377200000000,  0.4944946400000000,  0.0143790800000000 ]
  mass: 69.723000
- symbol: Ga # 58
  coordinates: [  0.1117622800000000,  0.5055053600000000,  0.5143790800000000 ]
  mass: 69.723000
- symbol: Ga # 59
  coordinates: [  0.3882377200000000,  0.0055053600000000,  0.0143790800000000 ]
  mass: 69.723000
- symbol: Ga # 60
  coordinates: [  0.7466768700000000,  0.2516753100000000,  0.2639247300000000 ]
  mass: 69.723000
- symbol: Ga # 61
  coordinates: [  0.2533231300000000,  0.7483246900000000,  0.7639247300000001 ]
  mass: 69.723000
- symbol: Ga # 62
  coordinates: [  0.2466768700000000,  0.2483246900000000,  0.2639247300000000 ]
  mass: 69.723000
- symbol: Ga # 63
  coordinates: [  0.7533231300000000,  0.7516753100000000,  0.7639247300000001 ]
  mass: 69.723000
- symbol: Ga # 64
  coordinates: [  0.6117622800000000,  0.9944946400000000,  0.5143790800000000 ]
  mass: 69.723000
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

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