Materials id 583213 / HgI2 / I4_1/acd (142)

Phonon band structure

../../_images/mp-583213-band.png

Phonon DOS

../../_images/mp-583213-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-583213-tprops.png

POSCAR.yaml

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

lattice:
- [    12.3519793199999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.3519793199999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    24.9127120399999988 ] # c
points:
- symbol: Hg # 1
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  mass: 200.590000
- symbol: Hg # 2
  coordinates: [  0.1266158500000000,  0.3741296200000000,  0.8126844500000000 ]
  mass: 200.590000
- symbol: Hg # 3
  coordinates: [  0.8733841500000000,  0.8741296200000001,  0.9373155500000000 ]
  mass: 200.590000
- symbol: Hg # 4
  coordinates: [  0.3733841500000000,  0.6258703799999999,  0.9373155500000000 ]
  mass: 200.590000
- symbol: Hg # 5
  coordinates: [  0.6258703799999999,  0.8733841500000000,  0.6873155500000000 ]
  mass: 200.590000
- symbol: Hg # 6
  coordinates: [  0.3733841500000000,  0.8741296200000001,  0.8126844500000000 ]
  mass: 200.590000
- symbol: Hg # 7
  coordinates: [  0.3741296200000000,  0.1266158500000000,  0.6873155500000000 ]
  mass: 200.590000
- symbol: Hg # 8
  coordinates: [  0.6266158500000000,  0.1258703800000000,  0.8126844500000000 ]
  mass: 200.590000
- symbol: Hg # 9
  coordinates: [  0.1258703800000000,  0.8733841500000000,  0.0626844500000000 ]
  mass: 200.590000
- symbol: Hg # 10
  coordinates: [  0.3741296200000000,  0.3733841500000000,  0.0626844500000000 ]
  mass: 200.590000
- symbol: Hg # 11
  coordinates: [  0.8733841500000000,  0.6258703799999999,  0.8126844500000000 ]
  mass: 200.590000
- symbol: Hg # 12
  coordinates: [  0.6258703799999999,  0.6266158500000000,  0.0626844500000000 ]
  mass: 200.590000
- symbol: Hg # 13
  coordinates: [  0.1258703800000000,  0.6266158500000000,  0.6873155500000000 ]
  mass: 200.590000
- symbol: Hg # 14
  coordinates: [  0.6266158500000000,  0.3741296200000000,  0.9373155500000000 ]
  mass: 200.590000
- symbol: Hg # 15
  coordinates: [  0.8741296200000001,  0.3733841500000000,  0.6873155500000000 ]
  mass: 200.590000
- symbol: Hg # 16
  coordinates: [  0.1266158500000000,  0.1258703800000000,  0.9373155500000000 ]
  mass: 200.590000
- symbol: Hg # 17
  coordinates: [  0.3741296200000000,  0.6266158500000000,  0.5626844500000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.6266158500000000,  0.8741296200000001,  0.3126844500000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.3733841500000000,  0.3741296200000000,  0.4373155500000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.8733841500000000,  0.1258703800000000,  0.4373155500000000 ]
  mass: 200.590000
- symbol: Hg # 21
  coordinates: [  0.1258703800000000,  0.3733841500000000,  0.1873155500000000 ]
  mass: 200.590000
- symbol: Hg # 22
  coordinates: [  0.8733841500000000,  0.3741296200000000,  0.3126844500000000 ]
  mass: 200.590000
- symbol: Hg # 23
  coordinates: [  0.8741296200000001,  0.6266158500000000,  0.1873155500000000 ]
  mass: 200.590000
- symbol: Hg # 24
  coordinates: [  0.1266158500000000,  0.6258703799999999,  0.3126844500000000 ]
  mass: 200.590000
- symbol: Hg # 25
  coordinates: [  0.6258703799999999,  0.3733841500000000,  0.5626844500000000 ]
  mass: 200.590000
- symbol: Hg # 26
  coordinates: [  0.8741296200000001,  0.8733841500000000,  0.5626844500000000 ]
  mass: 200.590000
- symbol: Hg # 27
  coordinates: [  0.3733841500000000,  0.1258703800000000,  0.3126844500000000 ]
  mass: 200.590000
- symbol: Hg # 28
  coordinates: [  0.1258703800000000,  0.1266158500000000,  0.5626844500000000 ]
  mass: 200.590000
- symbol: Hg # 29
  coordinates: [  0.6258703799999999,  0.1266158500000000,  0.1873155500000000 ]
  mass: 200.590000
- symbol: Hg # 30
  coordinates: [  0.1266158500000000,  0.8741296200000001,  0.4373155500000000 ]
  mass: 200.590000
- symbol: Hg # 31
  coordinates: [  0.3741296200000000,  0.8733841500000000,  0.1873155500000000 ]
  mass: 200.590000
- symbol: Hg # 32
  coordinates: [  0.6266158500000000,  0.6258703799999999,  0.4373155500000000 ]
  mass: 200.590000
- symbol: I  # 33
  coordinates: [  0.2701692800000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 126.904470
- symbol: I  # 34
  coordinates: [  0.7500000000000000,  0.7298307200000000,  0.6250000000000000 ]
  mass: 126.904470
- symbol: I  # 35
  coordinates: [  0.5007635000000000,  0.2667215100000000,  0.7504144300000000 ]
  mass: 126.904470
- symbol: I  # 36
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8675153600000000 ]
  mass: 126.904470
- symbol: I  # 37
  coordinates: [  0.7701692800000000,  0.2500000000000000,  0.8750000000000000 ]
  mass: 126.904470
- symbol: I  # 38
  coordinates: [  0.2500000000000000,  0.2701692800000000,  0.6250000000000000 ]
  mass: 126.904470
- symbol: I  # 39
  coordinates: [  0.0007635000000000,  0.2332784900000000,  0.7504144300000000 ]
  mass: 126.904470
- symbol: I  # 40
  coordinates: [  0.0007635000000000,  0.2667215100000000,  0.9995855700000000 ]
  mass: 126.904470
- symbol: I  # 41
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8824846400000000 ]
  mass: 126.904470
- symbol: I  # 42
  coordinates: [  0.5007635000000000,  0.2332784900000000,  0.9995855700000000 ]
  mass: 126.904470
- symbol: I  # 43
  coordinates: [  0.7332784900000000,  0.4992365000000000,  0.7495855700000000 ]
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- symbol: I  # 44
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  mass: 126.904470
- symbol: I  # 45
  coordinates: [  0.2298307200000000,  0.7500000000000000,  0.8750000000000000 ]
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- symbol: I  # 46
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- symbol: I  # 47
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- symbol: I  # 48
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- symbol: I  # 49
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- symbol: I  # 50
  coordinates: [  0.9992365000000000,  0.7332784900000000,  0.9995855700000000 ]
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- symbol: I  # 51
  coordinates: [  0.7298307200000000,  0.7500000000000000,  0.8750000000000000 ]
  mass: 126.904470
- symbol: I  # 52
  coordinates: [  0.4992365000000000,  0.7667215100000000,  0.9995855700000000 ]
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- symbol: I  # 53
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- symbol: I  # 54
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- symbol: I  # 55
  coordinates: [  0.7332784900000000,  0.0007635000000000,  0.0004144300000000 ]
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- symbol: I  # 56
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6324846400000000 ]
  mass: 126.904470
- symbol: I  # 57
  coordinates: [  0.7667215100000000,  0.5007635000000000,  0.0004144300000000 ]
  mass: 126.904470
- symbol: I  # 58
  coordinates: [  0.7667215100000000,  0.9992365000000000,  0.7495855700000000 ]
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- symbol: I  # 59
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8675153600000000 ]
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- symbol: I  # 60
  coordinates: [  0.2332784900000000,  0.4992365000000000,  0.0004144300000000 ]
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- symbol: I  # 61
  coordinates: [  0.2667215100000000,  0.9992365000000000,  0.0004144300000000 ]
  mass: 126.904470
- symbol: I  # 62
  coordinates: [  0.7500000000000000,  0.2701692800000000,  0.1250000000000000 ]
  mass: 126.904470
- symbol: I  # 63
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- symbol: I  # 64
  coordinates: [  0.9992365000000000,  0.7667215100000000,  0.7504144300000000 ]
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- symbol: I  # 65
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- symbol: I  # 66
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- symbol: I  # 67
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- symbol: I  # 68
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- symbol: I  # 69
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- symbol: I  # 70
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- symbol: I  # 71
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- symbol: I  # 72
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- symbol: I  # 73
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- symbol: I  # 75
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- symbol: I  # 80
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- symbol: I  # 81
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- symbol: I  # 82
  coordinates: [  0.4992365000000000,  0.2332784900000000,  0.4995855700000000 ]
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- symbol: I  # 83
  coordinates: [  0.2298307200000000,  0.2500000000000000,  0.3750000000000000 ]
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- symbol: I  # 84
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  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1324846400000000 ]
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- symbol: I  # 96
  coordinates: [  0.4992365000000000,  0.2667215100000000,  0.2504144300000000 ]
  mass: 126.904470
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
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

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