Materials id 541895 / Na2(ReS2)3 / C2/c (15)

Phonon band structure

../../_images/mp-541895-band.png

Phonon DOS

../../_images/mp-541895-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-541895-tprops.png

POSCAR.yaml

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

lattice:
- [    15.7803073400000002,     0.0000000000000000,    -0.0203302100000000 ] # a
- [     0.0000000000000000,     9.5743544800000002,     0.0000000000000000 ] # b
- [    -0.5554040600000000,     0.0000000000000000,    11.4312930500000007 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5000000000000000,  0.9164009500000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.5000000000000000,  0.0835990500000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.5000000000000000,  0.2851289300000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5000000000000000,  0.7148710700000001,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.3757099300000000,  0.2706095500000000,  0.9923291000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.6242900700000000,  0.2706095500000000,  0.5076709000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.6242900700000000,  0.7293904500000000,  0.0076709000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.3757099300000000,  0.7293904500000000,  0.4923291000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.0000000000000000,  0.4164009500000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.0000000000000000,  0.5835990500000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.0000000000000000,  0.7851289299999999,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.0000000000000000,  0.2148710700000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.8757099300000000,  0.7706095500000000,  0.9923291000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.1242900700000000,  0.7706095500000000,  0.5076709000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.1242900700000000,  0.2293904500000000,  0.0076709000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.8757099300000000,  0.2293904500000000,  0.4923291000000000 ]
  mass: 22.989769
- symbol: Re # 17
  coordinates: [  0.2982799400000000,  0.1031075400000000,  0.5864480900000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.7017200600000000,  0.1031075400000000,  0.9135519100000000 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.7017200600000000,  0.8968924600000000,  0.4135519100000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.2982799400000000,  0.8968924600000000,  0.0864480900000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.2984183000000000,  0.1823425900000000,  0.3666031300000000 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.7015817000000000,  0.1823425900000000,  0.1333968700000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.7015817000000000,  0.8176574100000000,  0.6333968700000000 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.2984183000000000,  0.8176574100000000,  0.8666031300000000 ]
  mass: 186.207000
- symbol: Re # 25
  coordinates: [  0.1553876400000000,  0.1431077600000000,  0.4663448800000000 ]
  mass: 186.207000
- symbol: Re # 26
  coordinates: [  0.8446123600000000,  0.1431077600000000,  0.0336551200000000 ]
  mass: 186.207000
- symbol: Re # 27
  coordinates: [  0.8446123600000000,  0.8568922400000000,  0.5336551200000000 ]
  mass: 186.207000
- symbol: Re # 28
  coordinates: [  0.1553876400000000,  0.8568922400000000,  0.9663448800000000 ]
  mass: 186.207000
- symbol: Re # 29
  coordinates: [  0.7982799400000000,  0.6031075400000000,  0.5864480900000000 ]
  mass: 186.207000
- symbol: Re # 30
  coordinates: [  0.2017200600000000,  0.6031075400000000,  0.9135519100000000 ]
  mass: 186.207000
- symbol: Re # 31
  coordinates: [  0.2017200600000000,  0.3968924600000000,  0.4135519100000000 ]
  mass: 186.207000
- symbol: Re # 32
  coordinates: [  0.7982799400000000,  0.3968924600000000,  0.0864480900000000 ]
  mass: 186.207000
- symbol: Re # 33
  coordinates: [  0.7984183000000000,  0.6823425900000000,  0.3666031300000000 ]
  mass: 186.207000
- symbol: Re # 34
  coordinates: [  0.2015817000000000,  0.6823425900000000,  0.1333968700000000 ]
  mass: 186.207000
- symbol: Re # 35
  coordinates: [  0.2015817000000000,  0.3176574100000000,  0.6333968700000000 ]
  mass: 186.207000
- symbol: Re # 36
  coordinates: [  0.7984183000000000,  0.3176574100000000,  0.8666031300000000 ]
  mass: 186.207000
- symbol: Re # 37
  coordinates: [  0.6553876400000000,  0.6431077600000000,  0.4663448800000000 ]
  mass: 186.207000
- symbol: Re # 38
  coordinates: [  0.3446123600000000,  0.6431077600000000,  0.0336551200000000 ]
  mass: 186.207000
- symbol: Re # 39
  coordinates: [  0.3446123600000000,  0.3568922400000000,  0.5336551200000000 ]
  mass: 186.207000
- symbol: Re # 40
  coordinates: [  0.6553876400000000,  0.3568922400000000,  0.9663448800000000 ]
  mass: 186.207000
- symbol: S  # 41
  coordinates: [  0.1627674000000000,  0.0803464800000000,  0.6687165900000001 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.8372326000000000,  0.0803464800000000,  0.8312834099999999 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.8372326000000000,  0.9196535200000000,  0.3312834100000000 ]
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- symbol: S  # 44
  coordinates: [  0.1627674000000000,  0.9196535200000000,  0.1687165900000000 ]
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- symbol: S  # 45
  coordinates: [  0.5721094100000000,  0.8454196300000000,  0.5116762300000000 ]
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- symbol: S  # 46
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- symbol: S  # 47
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- symbol: S  # 51
  coordinates: [  0.3378037700000000,  0.2752526400000000,  0.7319809600000000 ]
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  coordinates: [  0.6621962300000001,  0.2752526400000000,  0.7680190400000000 ]
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- symbol: S  # 53
  coordinates: [  0.2521464000000000,  0.9554968200000000,  0.4251893200000000 ]
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- symbol: S  # 54
  coordinates: [  0.7478536000000000,  0.9554968200000000,  0.0748106800000000 ]
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- symbol: S  # 55
  coordinates: [  0.7478536000000000,  0.0445031800000000,  0.5748106800000000 ]
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- symbol: S  # 56
  coordinates: [  0.2521464000000000,  0.0445031800000000,  0.9251893200000000 ]
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- symbol: S  # 57
  coordinates: [  0.3655561600000000,  0.9049861900000000,  0.6927122300000000 ]
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- symbol: S  # 58
  coordinates: [  0.6344438400000000,  0.9049861900000000,  0.8072877700000000 ]
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- symbol: S  # 59
  coordinates: [  0.6344438400000000,  0.0950138100000000,  0.3072877700000000 ]
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- symbol: S  # 60
  coordinates: [  0.3655561600000000,  0.0950138100000000,  0.1927122300000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.0301848200000000,  0.0065045400000000,  0.4202630100000000 ]
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- symbol: S  # 62
  coordinates: [  0.9698151800000000,  0.0065045400000000,  0.0797369900000000 ]
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- symbol: S  # 63
  coordinates: [  0.9698151800000000,  0.9934954600000000,  0.5797369900000000 ]
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- symbol: S  # 64
  coordinates: [  0.0301848200000000,  0.9934954600000000,  0.9202630100000000 ]
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  coordinates: [  0.6627674000000000,  0.5803464800000000,  0.6687165900000001 ]
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  coordinates: [  0.0721094100000000,  0.6545803700000000,  0.0116762300000000 ]
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  coordinates: [  0.1621962300000000,  0.2247473600000000,  0.2680190400000000 ]
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  coordinates: [  0.1621962300000000,  0.7752526400000000,  0.7680190400000000 ]
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  coordinates: [  0.8655561600000000,  0.4049861900000000,  0.6927122300000000 ]
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- symbol: S  # 82
  coordinates: [  0.1344438400000000,  0.4049861900000000,  0.8072877700000000 ]
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- symbol: S  # 83
  coordinates: [  0.1344438400000000,  0.5950138100000000,  0.3072877700000000 ]
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- symbol: S  # 84
  coordinates: [  0.8655561600000000,  0.5950138100000000,  0.1927122300000000 ]
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- symbol: S  # 85
  coordinates: [  0.5301848200000000,  0.5065045400000000,  0.4202630100000000 ]
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  coordinates: [  0.5301848200000000,  0.4934954600000000,  0.9202630100000000 ]
  mass: 32.065000
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