Materials id 556129 / Cs2Zr(IO3)6 / R-3 (148)

Phonon band structure

../../_images/mp-556129-band.png

Phonon DOS

../../_images/mp-556129-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-556129-tprops.png

POSCAR.yaml

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

lattice:
- [    11.7519459800000003,    -0.0000000100000000,     0.0000000000000000 ] # a
- [    -5.8759729700000003,    10.1774837700000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.6021298799999997 ] # c
points:
- symbol: Cs # 1
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  mass: 132.905452
- symbol: Cs # 2
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8377419400000000 ]
  mass: 132.905452
- symbol: Cs # 3
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  mass: 132.905452
- symbol: Cs # 4
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1710752700000000 ]
  mass: 132.905452
- symbol: Cs # 5
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  mass: 132.905452
- symbol: Cs # 6
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  mass: 132.905452
- symbol: Zr # 7
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 91.224000
- symbol: Zr # 8
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.8333333300000000 ]
  mass: 91.224000
- symbol: Zr # 9
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 91.224000
- symbol: I  # 10
  coordinates: [  0.9558055700000000,  0.2719991300000000,  0.3855745000000000 ]
  mass: 126.904470
- symbol: I  # 11
  coordinates: [  0.2719991300000000,  0.3161935400000000,  0.6144255000000000 ]
  mass: 126.904470
- symbol: I  # 12
  coordinates: [  0.3161935400000000,  0.0441944300000000,  0.3855745000000000 ]
  mass: 126.904470
- symbol: I  # 13
  coordinates: [  0.6838064600000000,  0.9558055700000000,  0.6144255000000000 ]
  mass: 126.904470
- symbol: I  # 14
  coordinates: [  0.0441944300000000,  0.7280008700000000,  0.6144255000000000 ]
  mass: 126.904470
- symbol: I  # 15
  coordinates: [  0.7280008700000000,  0.6838064600000000,  0.3855745000000000 ]
  mass: 126.904470
- symbol: I  # 16
  coordinates: [  0.6224722400000000,  0.6053324700000000,  0.7189078300000000 ]
  mass: 126.904470
- symbol: I  # 17
  coordinates: [  0.9386658000000000,  0.6495268800000000,  0.9477588400000000 ]
  mass: 126.904470
- symbol: I  # 18
  coordinates: [  0.9828602100000000,  0.3775277600000000,  0.7189078300000000 ]
  mass: 126.904470
- symbol: I  # 19
  coordinates: [  0.3504731200000000,  0.2891389000000000,  0.9477588400000000 ]
  mass: 126.904470
- symbol: I  # 20
  coordinates: [  0.7108611000000000,  0.0613342000000000,  0.9477588400000000 ]
  mass: 126.904470
- symbol: I  # 21
  coordinates: [  0.3946675300000000,  0.0171397900000000,  0.7189078300000000 ]
  mass: 126.904470
- symbol: I  # 22
  coordinates: [  0.2891389000000000,  0.9386658000000000,  0.0522411600000000 ]
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- symbol: I  # 23
  coordinates: [  0.6053324700000000,  0.9828602100000000,  0.2810921700000000 ]
  mass: 126.904470
- symbol: I  # 24
  coordinates: [  0.6495268800000000,  0.7108611000000000,  0.0522411600000000 ]
  mass: 126.904470
- symbol: I  # 25
  coordinates: [  0.0171397900000000,  0.6224722400000000,  0.2810921700000000 ]
  mass: 126.904470
- symbol: I  # 26
  coordinates: [  0.3775277600000000,  0.3946675300000000,  0.2810921700000000 ]
  mass: 126.904470
- symbol: I  # 27
  coordinates: [  0.0613342000000000,  0.3504731200000000,  0.0522411600000000 ]
  mass: 126.904470
- symbol: O  # 28
  coordinates: [  0.8809180599999999,  0.2498553800000000,  0.5282647400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.2498553800000000,  0.3689373000000000,  0.4717352600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6310627000000000,  0.8809180599999999,  0.4717352600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1166722900000000,  0.1540084400000000,  0.6095524400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8089762800000000,  0.2059762100000000,  0.2971622500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0373361600000000,  0.8833277100000000,  0.6095524400000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1540084400000000,  0.0373361600000000,  0.3904475600000000 ]
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- symbol: O  # 35
  coordinates: [  0.8833277100000000,  0.8459915600000000,  0.3904475600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.7940237900000000,  0.6030000800000000,  0.2971622500000000 ]
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  coordinates: [  0.6030000800000000,  0.8089762800000000,  0.7028377500000000 ]
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- symbol: O  # 38
  coordinates: [  0.8459915600000000,  0.9626638400000000,  0.6095524400000000 ]
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- symbol: O  # 39
  coordinates: [  0.1190819400000000,  0.7501446200000000,  0.4717352600000000 ]
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- symbol: O  # 40
  coordinates: [  0.9626638400000000,  0.1166722900000000,  0.3904475600000000 ]
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- symbol: O  # 41
  coordinates: [  0.1910237200000000,  0.7940237900000000,  0.7028377500000000 ]
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- symbol: O  # 42
  coordinates: [  0.2059762100000000,  0.3969999200000000,  0.7028377500000000 ]
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  coordinates: [  0.5499943700000000,  0.1793248900000000,  0.7237808900000000 ]
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- symbol: O  # 54
  coordinates: [  0.4606904600000000,  0.9363334100000000,  0.6304955800000001 ]
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  coordinates: [  0.2696667400000000,  0.1423096200000000,  0.0361710900000000 ]
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  coordinates: [  0.5126582300000000,  0.2959971700000000,  0.9428857700000000 ]
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  coordinates: [  0.7857486100000000,  0.0834779600000000,  0.8050685900000000 ]
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  coordinates: [  0.6293305100000000,  0.4500056300000000,  0.7237808900000000 ]
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  coordinates: [  0.8726428700000000,  0.7303332600000000,  0.0361710900000000 ]
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  coordinates: [  0.4168112900000000,  0.9643960300000000,  0.8615980700000000 ]
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  coordinates: [  0.0356039700000000,  0.4524152700000000,  0.8615980700000000 ]
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  coordinates: [  0.7022706399999999,  0.7857486100000000,  0.1949314100000000 ]
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- symbol: O  # 81
  coordinates: [  0.7303332600000000,  0.8576903800000000,  0.9638289100000000 ]
  mass: 15.999400
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
- 76
- 77
- 78
- 79
- 80
- 81

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