Materials id 569193 / Cs4P2Se9 / C2/c (15)

Phonon band structure

../../_images/mp-569193-band.png

Phonon DOS

../../_images/mp-569193-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-569193-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0432685300000006,     0.0000000000000000,     0.0424988300000000 ] # a
- [     0.0000000000000000,    10.5062234500000002,     0.0000000000000000 ] # b
- [    -1.2197847399999999,     0.0000000000000000,    19.5496096699999988 ] # c
points:
- symbol: Cs # 1
  coordinates: [  0.5350938100000000,  0.7527509300000000,  0.4735900700000000 ]
  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.4649061900000000,  0.2472490700000000,  0.5264099300000000 ]
  mass: 132.905452
- symbol: Cs # 3
  coordinates: [  0.4649061900000000,  0.7527509300000000,  0.0264099300000000 ]
  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.3391019500000000,  0.1010727900000000,  0.1739256400000000 ]
  mass: 132.905452
- symbol: Cs # 5
  coordinates: [  0.6608980500000000,  0.1010727900000000,  0.3260743600000000 ]
  mass: 132.905452
- symbol: Cs # 6
  coordinates: [  0.3391019500000000,  0.8989272100000000,  0.6739256400000000 ]
  mass: 132.905452
- symbol: Cs # 7
  coordinates: [  0.5350938100000000,  0.2472490700000000,  0.9735900700000000 ]
  mass: 132.905452
- symbol: Cs # 8
  coordinates: [  0.6608980500000000,  0.8989272100000000,  0.8260743600000000 ]
  mass: 132.905452
- symbol: Cs # 9
  coordinates: [  0.0350938100000000,  0.2527509300000000,  0.4735900700000000 ]
  mass: 132.905452
- symbol: Cs # 10
  coordinates: [  0.9649061900000000,  0.7472490700000000,  0.5264099300000000 ]
  mass: 132.905452
- symbol: Cs # 11
  coordinates: [  0.9649061900000000,  0.2527509300000000,  0.0264099300000000 ]
  mass: 132.905452
- symbol: Cs # 12
  coordinates: [  0.8391019500000000,  0.6010727900000000,  0.1739256400000000 ]
  mass: 132.905452
- symbol: Cs # 13
  coordinates: [  0.1608980500000000,  0.6010727900000000,  0.3260743600000000 ]
  mass: 132.905452
- symbol: Cs # 14
  coordinates: [  0.8391019500000000,  0.3989272100000000,  0.6739256400000000 ]
  mass: 132.905452
- symbol: Cs # 15
  coordinates: [  0.0350938100000000,  0.7472490700000000,  0.9735900700000000 ]
  mass: 132.905452
- symbol: Cs # 16
  coordinates: [  0.1608980500000000,  0.3989272100000000,  0.8260743600000000 ]
  mass: 132.905452
- symbol: P  # 17
  coordinates: [  0.2624343200000000,  0.0100947600000000,  0.3766742500000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.7375656800000000,  0.0100947600000000,  0.1233257500000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.2624343200000000,  0.9899052400000000,  0.8766742500000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.7375656800000000,  0.9899052400000000,  0.6233257500000000 ]
  mass: 30.973762
- symbol: P  # 21
  coordinates: [  0.7624343200000000,  0.5100947600000000,  0.3766742500000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.2375656800000000,  0.5100947600000000,  0.1233257500000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.7624343200000000,  0.4899052400000000,  0.8766742500000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.2375656800000000,  0.4899052400000000,  0.6233257500000000 ]
  mass: 30.973762
- symbol: Se # 25
  coordinates: [  0.6867141300000000,  0.2063660100000000,  0.1452085300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.3132858700000000,  0.7936339900000000,  0.8547914700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.3754204200000000,  0.1220757700000000,  0.8173591500000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.6867141300000000,  0.7936339900000000,  0.6452085300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.3754204200000000,  0.8779242300000000,  0.3173591500000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.3132858700000000,  0.2063660100000000,  0.3547914700000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.6245795800000000,  0.1220757700000000,  0.6826408500000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.9661856900000000,  0.0200237400000000,  0.6494449200000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.7546627600000000,  0.9628605900000000,  0.0149161200000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0338143100000000,  0.9799762600000000,  0.3505550800000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.2453372400000000,  0.9628605900000000,  0.4850838800000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.0338143100000000,  0.0200237400000000,  0.8505550800000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.6245795800000000,  0.8779242300000000,  0.1826408500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.2453372400000000,  0.0371394100000000,  0.9850838800000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.9661856900000000,  0.9799762600000000,  0.1494449200000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.5000000000000000,  0.6026992900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.7546627600000000,  0.0371394100000000,  0.5149161200000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.5000000000000000,  0.3973007100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1867141300000000,  0.7063660100000000,  0.1452085300000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.8132858700000000,  0.2936339900000000,  0.8547914700000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.8754204200000000,  0.6220757700000000,  0.8173591500000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.1867141300000000,  0.2936339900000000,  0.6452085300000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.8754204200000000,  0.3779242300000000,  0.3173591500000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8132858700000000,  0.7063660100000000,  0.3547914700000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.1245795800000000,  0.6220757700000000,  0.6826408500000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.4661856900000000,  0.5200237400000000,  0.6494449200000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.2546627600000000,  0.4628605900000000,  0.0149161200000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.5338143100000000,  0.4799762600000000,  0.3505550800000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.7453372400000000,  0.4628605900000000,  0.4850838800000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.5338143100000000,  0.5200237400000000,  0.8505550800000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.1245795800000000,  0.3779242300000000,  0.1826408500000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.7453372400000000,  0.5371394100000000,  0.9850838800000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.4661856900000000,  0.4799762600000000,  0.1494449200000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.0000000000000000,  0.1026992900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.2546627600000000,  0.5371394100000000,  0.5149161200000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.0000000000000000,  0.8973007100000000,  0.7500000000000000 ]
  mass: 78.960000
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

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.

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