Materials id 541638 / K2(ReS2)3 / C2/c (15)

Phonon band structure

../../_images/mp-541638-band.png

Phonon DOS

../../_images/mp-541638-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-541638-tprops.png

POSCAR.yaml

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

lattice:
- [    16.4671519199999992,     0.0000000000000000,    -0.0076372200000000 ] # a
- [     0.0000000000000000,     9.7101616400000008,     0.0000000000000000 ] # b
- [    -0.2915434300000000,     0.0000000000000000,    11.8199507100000005 ] # c
points:
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  mass: 186.207000
- symbol: Re # 2
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- symbol: Re # 3
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- symbol: Re # 4
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  mass: 186.207000
- symbol: Re # 5
  coordinates: [  0.2932316400000000,  0.1763047800000000,  0.3691144000000000 ]
  mass: 186.207000
- symbol: Re # 6
  coordinates: [  0.7067683600000000,  0.1763047800000000,  0.1308856000000000 ]
  mass: 186.207000
- symbol: Re # 7
  coordinates: [  0.7067683600000000,  0.8236952200000000,  0.6308856000000000 ]
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- symbol: Re # 8
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- symbol: Re # 9
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- symbol: Re # 10
  coordinates: [  0.2929264700000000,  0.8960890100000000,  0.0844290600000000 ]
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- symbol: Re # 11
  coordinates: [  0.2929264700000000,  0.1039109900000000,  0.5844290599999999 ]
  mass: 186.207000
- symbol: Re # 12
  coordinates: [  0.7070735300000000,  0.1039109900000000,  0.9155709400000001 ]
  mass: 186.207000
- symbol: Re # 13
  coordinates: [  0.6556536800000000,  0.6511947200000000,  0.4740000400000000 ]
  mass: 186.207000
- symbol: Re # 14
  coordinates: [  0.3443463200000000,  0.6511947200000000,  0.0259999600000000 ]
  mass: 186.207000
- symbol: Re # 15
  coordinates: [  0.3443463200000000,  0.3488052800000000,  0.5259999600000000 ]
  mass: 186.207000
- symbol: Re # 16
  coordinates: [  0.6556536800000000,  0.3488052800000000,  0.9740000400000000 ]
  mass: 186.207000
- symbol: Re # 17
  coordinates: [  0.7932316400000000,  0.6763047800000000,  0.3691144000000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.2067683600000000,  0.6763047800000000,  0.1308856000000000 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.2067683600000000,  0.3236952200000000,  0.6308856000000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.7932316400000000,  0.3236952200000000,  0.8691144000000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.2070735300000000,  0.3960890100000000,  0.4155709400000000 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.7929264700000000,  0.3960890100000000,  0.0844290600000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.7929264700000000,  0.6039109900000000,  0.5844290599999999 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.2070735300000000,  0.6039109900000000,  0.9155709400000001 ]
  mass: 186.207000
- symbol: S  # 25
  coordinates: [  0.1639962400000000,  0.0911298500000000,  0.6703360100000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.8360037600000000,  0.0911298500000000,  0.8296639900000000 ]
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- symbol: S  # 27
  coordinates: [  0.8360037600000000,  0.9088701500000000,  0.3296639900000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.1639962400000000,  0.9088701500000000,  0.1703360100000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.7569573100000000,  0.9596040400000000,  0.0690488700000000 ]
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- symbol: S  # 30
  coordinates: [  0.2430426900000000,  0.9596040400000000,  0.4309511300000000 ]
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- symbol: S  # 31
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- symbol: S  # 32
  coordinates: [  0.7569573100000000,  0.0403959600000000,  0.5690488700000000 ]
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- symbol: S  # 33
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- symbol: S  # 34
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- symbol: S  # 35
  coordinates: [  0.6641679500000000,  0.7230952700000000,  0.2806047400000000 ]
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- symbol: S  # 36
  coordinates: [  0.3358320500000000,  0.7230952700000000,  0.2193952600000000 ]
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- symbol: S  # 37
  coordinates: [  0.4168557900000000,  0.1390882400000000,  0.4807846500000000 ]
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- symbol: S  # 38
  coordinates: [  0.5831442100000001,  0.1390882400000000,  0.0192153500000000 ]
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  coordinates: [  0.5831442100000001,  0.8609117600000000,  0.5192153500000000 ]
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- symbol: S  # 40
  coordinates: [  0.4168557900000000,  0.8609117600000000,  0.9807846500000000 ]
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- symbol: S  # 41
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  coordinates: [  0.3528356500000000,  0.0858048600000000,  0.1960053000000000 ]
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  coordinates: [  0.3360037600000000,  0.5911298500000000,  0.8296639900000000 ]
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- symbol: S  # 51
  coordinates: [  0.3360037600000000,  0.4088701500000000,  0.3296639900000000 ]
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- symbol: S  # 52
  coordinates: [  0.6639962400000000,  0.4088701500000000,  0.1703360100000000 ]
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- symbol: S  # 53
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- symbol: S  # 54
  coordinates: [  0.7430426900000000,  0.4596040400000000,  0.4309511300000000 ]
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- symbol: S  # 55
  coordinates: [  0.7430426900000000,  0.5403959600000000,  0.9309511300000000 ]
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- symbol: S  # 56
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  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.8358320500000000,  0.7769047300000000,  0.7193952600000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.1641679500000000,  0.7769047300000000,  0.7806047400000000 ]
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  coordinates: [  0.1641679500000000,  0.2230952700000000,  0.2806047400000000 ]
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- symbol: S  # 60
  coordinates: [  0.8358320500000000,  0.2230952700000000,  0.2193952600000000 ]
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- symbol: S  # 61
  coordinates: [  0.9168557899999999,  0.6390882400000000,  0.4807846500000000 ]
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- symbol: S  # 62
  coordinates: [  0.0831442100000000,  0.6390882400000000,  0.0192153500000000 ]
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  coordinates: [  0.8528356499999999,  0.4141951400000000,  0.6960053000000000 ]
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- symbol: K  # 73
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  mass: 39.098300
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

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