Materials id 14444 / Hf(PS3)2 / Fdd2 (43)

Phonon band structure

../../_images/mp-14444-band.png

Phonon DOS

../../_images/mp-14444-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14444-tprops.png

POSCAR.yaml

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

lattice:
- [     7.8484634199999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.4475432900000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.5370125899999998 ] # c
points:
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  mass: 30.973762
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- symbol: P  # 4
  coordinates: [  0.3596463000000000,  0.8123566300000000,  0.6876610000000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.1403537000000000,  0.1876433700000000,  0.1876610000000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.3903537000000000,  0.0623566300000000,  0.4376610000000000 ]
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- symbol: P  # 7
  coordinates: [  0.6096463000000000,  0.9376433700000000,  0.4376610000000000 ]
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- symbol: P  # 8
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- symbol: P  # 9
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- symbol: P  # 10
  coordinates: [  0.8903537000000000,  0.5623566300000000,  0.4376610000000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.1096463000000000,  0.4376433700000000,  0.4376610000000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.8596463000000000,  0.8123566300000000,  0.1876610000000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.6403537000000000,  0.1876433700000000,  0.6876610000000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.8903537000000000,  0.0623566300000000,  0.9376610000000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.1096463000000000,  0.9376433700000000,  0.9376610000000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.8596463000000000,  0.3123566300000000,  0.6876610000000000 ]
  mass: 30.973762
- symbol: S  # 17
  coordinates: [  0.4897209600000000,  0.7251348000000000,  0.9284592600000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.0102790400000000,  0.7748652000000000,  0.9284592600000000 ]
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  coordinates: [  0.5214692300000000,  0.2244581400000000,  0.7694316700000000 ]
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  coordinates: [  0.4785307700000000,  0.7755418600000000,  0.7694316700000000 ]
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- symbol: S  # 25
  coordinates: [  0.7341067600000000,  0.0303999200000000,  0.8651045100000000 ]
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- symbol: S  # 26
  coordinates: [  0.7658932400000000,  0.4696000800000000,  0.8651045100000000 ]
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- symbol: S  # 27
  coordinates: [  0.2397209600000000,  0.5248652000000000,  0.6784592600000000 ]
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- symbol: S  # 28
  coordinates: [  0.2602790400000000,  0.9751348000000000,  0.6784592600000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.4897209600000000,  0.2251348000000000,  0.4284592600000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0102790400000000,  0.2748652000000000,  0.4284592600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5214692300000000,  0.7244581400000000,  0.2694316700000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.4785307700000000,  0.2755418600000000,  0.2694316700000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.2285307700000000,  0.9744581400000000,  0.0194316700000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.2714692300000000,  0.5255418600000000,  0.0194316700000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5158932400000000,  0.2803999200000000,  0.1151045100000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.9841067600000000,  0.2196000800000000,  0.1151045100000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.7341067600000000,  0.5303999200000000,  0.3651045100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.7658932400000000,  0.9696000800000000,  0.3651045100000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.2397209600000000,  0.0248652000000000,  0.1784592600000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.2602790400000000,  0.4751348000000000,  0.1784592600000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.9897209600000000,  0.7251348000000000,  0.4284592600000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.5102790400000000,  0.7748652000000000,  0.4284592600000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.0214692300000000,  0.2244581400000000,  0.2694316700000000 ]
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- symbol: S  # 44
  coordinates: [  0.9785307700000000,  0.7755418600000000,  0.2694316700000000 ]
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- symbol: S  # 45
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- symbol: S  # 46
  coordinates: [  0.7714692300000000,  0.0255418600000000,  0.0194316700000000 ]
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- symbol: S  # 47
  coordinates: [  0.0158932400000000,  0.7803999200000000,  0.1151045100000000 ]
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  coordinates: [  0.4841067600000000,  0.7196000800000000,  0.1151045100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.2341067600000000,  0.0303999200000000,  0.3651045100000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.2658932400000000,  0.4696000800000000,  0.3651045100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7397209600000000,  0.5248652000000000,  0.1784592600000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7602790400000000,  0.9751348000000000,  0.1784592600000000 ]
  mass: 32.065000
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  coordinates: [  0.9897209600000000,  0.2251348000000000,  0.9284592600000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.5102790400000000,  0.2748652000000000,  0.9284592600000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.0214692300000000,  0.7244581400000000,  0.7694316700000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.9785307700000000,  0.2755418600000000,  0.7694316700000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.7285307700000000,  0.9744581400000000,  0.5194316700000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.7714692300000000,  0.5255418600000000,  0.5194316700000000 ]
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- symbol: S  # 59
  coordinates: [  0.0158932400000000,  0.2803999200000000,  0.6151045100000000 ]
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- symbol: S  # 60
  coordinates: [  0.4841067600000000,  0.2196000800000000,  0.6151045100000000 ]
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- symbol: S  # 61
  coordinates: [  0.2341067600000000,  0.5303999200000000,  0.8651045100000000 ]
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  coordinates: [  0.2658932400000000,  0.9696000800000000,  0.8651045100000000 ]
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- symbol: S  # 64
  coordinates: [  0.7602790400000000,  0.4751348000000000,  0.6784592600000000 ]
  mass: 32.065000
- symbol: Hf # 65
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.8505870900000000 ]
  mass: 178.490000
- symbol: Hf # 66
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6005870900000000 ]
  mass: 178.490000
- symbol: Hf # 67
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.3505870900000000 ]
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- symbol: Hf # 68
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1005870900000000 ]
  mass: 178.490000
- symbol: Hf # 69
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.3505870900000000 ]
  mass: 178.490000
- symbol: Hf # 70
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1005870900000000 ]
  mass: 178.490000
- symbol: Hf # 71
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.8505870900000000 ]
  mass: 178.490000
- symbol: Hf # 72
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6005870900000000 ]
  mass: 178.490000
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