Materials id 27221 / Ca2Hf7O16 / R-3 (148)

Phonon band structure

../../_images/mp-27221-band.png

Phonon DOS

../../_images/mp-27221-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-27221-tprops.png

POSCAR.yaml

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

lattice:
- [     6.2839765300000003,     0.0000000200000000,     0.0000000000000000 ] # a
- [    -3.1419882700000001,     5.4420833100000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    26.1893225500000000 ] # c
points:
- symbol: O  # 1
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  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6213722000000000,  0.9418344300000000,  0.5305952700000000 ]
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- symbol: O  # 3
  coordinates: [  0.0581655700000000,  0.6795377700000000,  0.5305952700000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6795377700000000,  0.6213722000000000,  0.4694047300000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.3786278000000000,  0.0581655700000000,  0.4694047300000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9418344300000000,  0.3204622300000000,  0.4694047300000000 ]
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- symbol: O  # 7
  coordinates: [  0.3857316000000000,  0.3406210200000000,  0.3737657400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6593789799999999,  0.0451105800000000,  0.3737657400000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.9548894200000000,  0.6142684000000000,  0.3737657400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.4283755000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.5716245000000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5737392900000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.4262607100000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0451105800000000,  0.3857316000000000,  0.6262342600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3406210200000000,  0.9548894200000000,  0.6262342600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.6142684000000000,  0.6593789799999999,  0.6262342600000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.9871289000000000,  0.7119611300000001,  0.8639286000000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2880388700000000,  0.2751677700000000,  0.8639286000000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7248322300000000,  0.0128711000000000,  0.8639286000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3462044300000000,  0.9547055300000000,  0.8027380700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.0452944700000000,  0.3914989000000000,  0.8027380700000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6085011000000000,  0.6537955700000000,  0.8027380700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0523982700000000,  0.6739543600000000,  0.7070990700000001 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.3260456400000000,  0.3784439100000000,  0.7070990700000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6215560900000000,  0.9476017300000000,  0.7070990700000001 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7617088400000001 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9049578300000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.9070726200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.7595940500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7117772400000000,  0.7190649300000000,  0.9595676000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0072876900000000,  0.2882227600000000,  0.9595676000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2809350700000000,  0.9927123100000000,  0.9595676000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6537955700000000,  0.0452944700000000,  0.1972619300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9547055300000000,  0.6085011000000000,  0.1972619300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3914989000000000,  0.3462044300000000,  0.1972619300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0128711000000000,  0.2880388700000000,  0.1360714000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7119611300000001,  0.7248322300000000,  0.1360714000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2751677700000000,  0.9871289000000000,  0.1360714000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7190649300000000,  0.0072876900000000,  0.0404324000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.9927123100000000,  0.7117772400000000,  0.0404324000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2882227600000000,  0.2809350700000000,  0.0404324000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0950421700000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2382911600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.2404059500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0929273800000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3784439100000000,  0.0523982700000000,  0.2929009300000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6739543600000000,  0.6215560900000000,  0.2929009300000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9476017300000000,  0.3260456400000000,  0.2929009300000000 ]
  mass: 15.999400
- symbol: Ca # 49
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.6666481700000000 ]
  mass: 40.078000
- symbol: Ca # 50
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.3333518300000000 ]
  mass: 40.078000
- symbol: Ca # 51
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.9999815000000000 ]
  mass: 40.078000
- symbol: Ca # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6666851700000000 ]
  mass: 40.078000
- symbol: Ca # 53
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3333148300000000 ]
  mass: 40.078000
- symbol: Ca # 54
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.0000185000000000 ]
  mass: 40.078000
- symbol: Hf # 55
  coordinates: [  0.2948888400000000,  0.3348963100000000,  0.4475868000000000 ]
  mass: 178.490000
- symbol: Hf # 56
  coordinates: [  0.6651036900000000,  0.9599925300000000,  0.4475868000000000 ]
  mass: 178.490000
- symbol: Hf # 57
  coordinates: [  0.0400074700000000,  0.7051111600000000,  0.4475868000000000 ]
  mass: 178.490000
- symbol: Hf # 58
  coordinates: [  0.7051111600000000,  0.6651036900000000,  0.5524132000000000 ]
  mass: 178.490000
- symbol: Hf # 59
  coordinates: [  0.3348963100000000,  0.0400074700000000,  0.5524132000000000 ]
  mass: 178.490000
- symbol: Hf # 60
  coordinates: [  0.9599925300000000,  0.2948888400000000,  0.5524132000000000 ]
  mass: 178.490000
- symbol: Hf # 61
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 178.490000
- symbol: Hf # 62
  coordinates: [  0.9615555099999999,  0.6682296400000000,  0.7809201300000000 ]
  mass: 178.490000
- symbol: Hf # 63
  coordinates: [  0.3317703600000000,  0.2933258700000000,  0.7809201300000000 ]
  mass: 178.490000
- symbol: Hf # 64
  coordinates: [  0.7066741300000000,  0.0384444900000000,  0.7809201300000000 ]
  mass: 178.490000
- symbol: Hf # 65
  coordinates: [  0.3717778300000000,  0.9984370299999999,  0.8857465400000000 ]
  mass: 178.490000
- symbol: Hf # 66
  coordinates: [  0.0015629700000000,  0.3733408000000000,  0.8857465400000000 ]
  mass: 178.490000
- symbol: Hf # 67
  coordinates: [  0.6266592000000000,  0.6282221700000000,  0.8857465400000000 ]
  mass: 178.490000
- symbol: Hf # 68
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 178.490000
- symbol: Hf # 69
  coordinates: [  0.6282221700000000,  0.0015629700000000,  0.1142534600000000 ]
  mass: 178.490000
- symbol: Hf # 70
  coordinates: [  0.9984370299999999,  0.6266592000000000,  0.1142534600000000 ]
  mass: 178.490000
- symbol: Hf # 71
  coordinates: [  0.3733408000000000,  0.3717778300000000,  0.1142534600000000 ]
  mass: 178.490000
- symbol: Hf # 72
  coordinates: [  0.0384444900000000,  0.3317703600000000,  0.2190798700000000 ]
  mass: 178.490000
- symbol: Hf # 73
  coordinates: [  0.6682296400000000,  0.7066741300000000,  0.2190798700000000 ]
  mass: 178.490000
- symbol: Hf # 74
  coordinates: [  0.2933258700000000,  0.9615555099999999,  0.2190798700000000 ]
  mass: 178.490000
- symbol: Hf # 75
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  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
- 73
- 74
- 75

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