Materials id 24043 / H2O / R-3 (148)

Phonon band structure

../../_images/mp-24043-band.png

Phonon DOS

../../_images/mp-24043-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24043-tprops.png

POSCAR.yaml

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

lattice:
- [    12.2160557599999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [    -6.1080278799999999,    10.5794146300000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.9744952800000002 ] # c
points:
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  coordinates: [  0.7801219200000000,  0.2344968900000000,  0.8161254400000000 ]
  mass: 1.007940
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  coordinates: [  0.8789583700000000,  0.4467885900000000,  0.8505412200000000 ]
  mass: 1.007940
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  coordinates: [  0.9011635600000000,  0.7877083000000000,  0.5172078900000000 ]
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  coordinates: [  0.2198780800000000,  0.7655031100000000,  0.1838745600000000 ]
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- symbol: H  # 38
  coordinates: [  0.0539545500000000,  0.8541781600000000,  0.9899609300000000 ]
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- symbol: H  # 39
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  coordinates: [  0.9460454500000000,  0.1458218400000000,  0.0100390700000000 ]
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  coordinates: [  0.1875115000000000,  0.4668902700000000,  0.6767057399999999 ]
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  coordinates: [  0.6897661700000000,  0.9310452500000000,  0.5658804700000000 ]
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  coordinates: [  0.5746124100000000,  0.9769004900000000,  0.2325471400000000 ]
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  coordinates: [  0.7356214100000000,  0.0920542500000000,  0.8992138100000000 ]
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  coordinates: [  0.6435671600000000,  0.7356214100000000,  0.1007861900000000 ]
  mass: 1.007940
- symbol: H  # 53
  coordinates: [  0.7587209200000000,  0.6897661700000000,  0.4341195300000000 ]
  mass: 1.007940
- symbol: H  # 54
  coordinates: [  0.5977119200000000,  0.5746124100000000,  0.7674528600000000 ]
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- symbol: H  # 55
  coordinates: [  0.7877083000000000,  0.8865447400000001,  0.4827921100000000 ]
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- symbol: H  # 56
  coordinates: [  0.7655031100000000,  0.5456250300000000,  0.8161254400000000 ]
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  coordinates: [  0.4467885900000000,  0.5678302200000001,  0.1494587800000000 ]
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- symbol: H  # 58
  coordinates: [  0.5456250300000000,  0.7801219200000000,  0.1838745600000000 ]
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  coordinates: [  0.5678302200000001,  0.1210416300000000,  0.8505412200000000 ]
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  coordinates: [  0.8865447400000001,  0.0988364400000000,  0.5172078900000000 ]
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  coordinates: [  0.7206212200000000,  0.1875115000000000,  0.3232942600000000 ]
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- symbol: O  # 73
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- symbol: O  # 74
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  coordinates: [  0.2301060400000000,  0.0405707700000000,  0.5225448600000000 ]
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- symbol: O  # 78
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- symbol: O  # 79
  coordinates: [  0.4458119500000000,  0.1395776900000000,  0.2838884100000000 ]
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- symbol: O  # 80
  coordinates: [  0.3604324000000000,  0.8875213800000000,  0.6172217500000000 ]
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- symbol: O  # 81
  coordinates: [  0.1937556400000000,  0.9729009400000000,  0.9505550800000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.2208547100000000,  0.1937556400000000,  0.0494449200000000 ]
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  coordinates: [  0.3062342700000000,  0.4458119500000000,  0.7161115900000000 ]
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  coordinates: [  0.4729110300000000,  0.3604324000000000,  0.3827782500000000 ]
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- symbol: O  # 85
  coordinates: [  0.0405707700000000,  0.8104647200000000,  0.4774551400000000 ]
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  coordinates: [  0.1032272900000000,  0.6260958900000000,  0.1441218100000000 ]
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  coordinates: [  0.8562019400000001,  0.5634393700000000,  0.8107884800000000 ]
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  coordinates: [  0.9594292300000000,  0.1895352800000000,  0.5225448600000000 ]
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  coordinates: [  0.8967727100000000,  0.3739041100000000,  0.8558781900000000 ]
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  coordinates: [  0.1437980600000000,  0.4365606300000000,  0.1892115200000000 ]
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- symbol: O  # 91
  coordinates: [  0.1124786200000000,  0.4729110300000000,  0.6172217500000000 ]
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- symbol: O  # 92
  coordinates: [  0.0270990600000000,  0.2208547100000000,  0.9505550800000000 ]
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- symbol: O  # 93
  coordinates: [  0.8604223100000000,  0.3062342700000000,  0.2838884100000000 ]
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- symbol: O  # 94
  coordinates: [  0.8875213800000000,  0.5270889700000000,  0.3827782500000000 ]
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- symbol: O  # 95
  coordinates: [  0.9729009400000000,  0.7791452900000000,  0.0494449200000000 ]
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- symbol: O  # 96
  coordinates: [  0.1395776900000000,  0.6937657300000000,  0.7161115900000000 ]
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- symbol: O  # 98
  coordinates: [  0.7698939600000000,  0.9594292300000000,  0.4774551400000000 ]
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  coordinates: [  0.5228686100000000,  0.8967727100000000,  0.1441218100000000 ]
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  coordinates: [  0.6260958900000000,  0.5228686100000000,  0.8558781900000000 ]
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- symbol: O  # 101
  coordinates: [  0.5634393700000000,  0.7072374400000000,  0.1892115200000000 ]
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- symbol: O  # 102
  coordinates: [  0.8104647200000000,  0.7698939600000000,  0.5225448600000000 ]
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- symbol: O  # 103
  coordinates: [  0.7791452900000000,  0.8062443600000000,  0.9505550800000000 ]
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- symbol: O  # 104
  coordinates: [  0.6937657300000000,  0.5541880500000000,  0.2838884100000000 ]
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  coordinates: [  0.5270889700000000,  0.6395676000000000,  0.6172217500000000 ]
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  coordinates: [  0.5541880500000000,  0.8604223100000000,  0.7161115900000000 ]
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  coordinates: [  0.8062443600000000,  0.0270990600000000,  0.0494449200000000 ]
  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
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108

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