Materials id 558415 / K3CuP2S7 / P2_1/c (14)

Phonon band structure

../../_images/mp-558415-band.png

Phonon DOS

../../_images/mp-558415-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558415-tprops.png

POSCAR.yaml

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

lattice:
- [    15.1281270800000005,     0.0000000000000000,    -0.0785485300000000 ] # a
- [     0.0000000000000000,     6.6610394499999996,     0.0000000000000000 ] # b
- [    -2.0384000800000002,     0.0000000000000000,    12.8928411799999996 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.4720734700000000,  0.7810237100000000,  0.0969651500000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.5279265300000000,  0.2189762900000000,  0.9030348499999999 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.3008121000000000,  0.2399845800000000,  0.1831284000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.6991879000000000,  0.7399845800000000,  0.3168716000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0726113000000000,  0.6372991099999999,  0.1604521800000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.4720734700000000,  0.7189762900000000,  0.5969651500000001 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.9273887000000000,  0.1372991100000000,  0.3395478200000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.9273887000000000,  0.3627008900000000,  0.8395478199999999 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.6991879000000000,  0.7600154200000000,  0.8168716000000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.5279265300000000,  0.2810237100000000,  0.4030348500000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.0726113000000000,  0.8627008900000001,  0.6604521800000001 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.3008121000000000,  0.2600154200000000,  0.6831284000000000 ]
  mass: 39.098300
- symbol: Cu # 13
  coordinates: [  0.8031719500000000,  0.5175607500000000,  0.5652969799999999 ]
  mass: 63.546000
- symbol: Cu # 14
  coordinates: [  0.1968280500000000,  0.0175607500000000,  0.9347030200000001 ]
  mass: 63.546000
- symbol: Cu # 15
  coordinates: [  0.1968280500000000,  0.4824392500000000,  0.4347030200000000 ]
  mass: 63.546000
- symbol: Cu # 16
  coordinates: [  0.8031719500000000,  0.9824392500000000,  0.0652969800000000 ]
  mass: 63.546000
- symbol: P  # 17
  coordinates: [  0.6472435500000000,  0.2580281500000000,  0.6697744900000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.8379576200000000,  0.9979616000000000,  0.6146807700000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.8379576200000000,  0.5020384000000000,  0.1146807700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.1620423800000000,  0.4979616000000000,  0.8853192300000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.3527564500000000,  0.7580281500000000,  0.8302255100000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.6472435500000000,  0.2419718500000000,  0.1697744900000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.3527564500000000,  0.7419718500000000,  0.3302255100000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.1620423800000000,  0.0020384000000000,  0.3853192300000000 ]
  mass: 30.973762
- symbol: S  # 25
  coordinates: [  0.6928768600000000,  0.4869111000000000,  0.0856042500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.4854560200000000,  0.8060416900000000,  0.3526149600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.3071231400000000,  0.5130889000000000,  0.9143957500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.8945902500000000,  0.2633893700000000,  0.5800478999999999 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.1054097500000000,  0.7633893700000000,  0.9199521000000001 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.7088829400000000,  0.2606206500000000,  0.8171676500000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3347564100000000,  0.0210160600000000,  0.9066573400000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5145439800000000,  0.1939583100000000,  0.6473850400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.4854560200000000,  0.6939583100000000,  0.8526149600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.3347564100000000,  0.4789839400000000,  0.4066573400000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2911170600000000,  0.7393793500000000,  0.1828323500000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.1153148700000000,  0.4015956200000000,  0.7418692000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.1393468400000000,  0.2078672200000000,  0.4947357500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1393468400000000,  0.2921327800000000,  0.9947357500000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.1153148700000000,  0.0984043800000000,  0.2418692000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.1054097500000000,  0.7366106300000000,  0.4199521000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.2911170600000000,  0.7606206500000000,  0.6828323500000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8846851300000000,  0.5984043800000000,  0.2581308000000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.8846851300000000,  0.9015956200000000,  0.7581308000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.3071231400000000,  0.9869111000000000,  0.4143957500000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.7088829400000000,  0.2393793500000000,  0.3171676500000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.6652435900000000,  0.5210160600000000,  0.5933426600000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.8945902500000000,  0.2366106300000000,  0.0800479000000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.6928768600000000,  0.0130889000000000,  0.5856042500000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6652435900000000,  0.9789839400000000,  0.0933426600000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8606531600000000,  0.7921327800000000,  0.5052642500000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.5145439800000000,  0.3060416900000000,  0.1473850400000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.8606531600000000,  0.7078672200000000,  0.0052642500000000 ]
  mass: 32.065000
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

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