Materials id 14890 / Rb9Fe2S7 / P2_13 (198)

Phonon band structure

../../_images/mp-14890-band.png

Phonon DOS

../../_images/mp-14890-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-14890-tprops.png

POSCAR.yaml

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

lattice:
- [    12.9458043499999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.9458043499999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.9458043499999995 ] # c
points:
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  mass: 32.065000
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  coordinates: [  0.3031394000000000,  0.6968606000000001,  0.1968606000000000 ]
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  coordinates: [  0.6968606000000001,  0.1968606000000000,  0.3031394000000000 ]
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- symbol: S  # 4
  coordinates: [  0.8031393999999999,  0.8031393999999999,  0.8031393999999999 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.4204614500000000,  0.9523663000000000,  0.8169026900000000 ]
  mass: 32.065000
- symbol: S  # 6
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- symbol: S  # 7
  coordinates: [  0.5795385500000000,  0.4523663000000000,  0.6830973100000000 ]
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- symbol: S  # 8
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- symbol: S  # 9
  coordinates: [  0.6830973100000000,  0.5795385500000000,  0.4523663000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.1830973100000000,  0.9204614500000000,  0.5476337000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.9523663000000000,  0.8169026900000000,  0.4204614500000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8169026900000000,  0.4204614500000000,  0.9523663000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.4523663000000000,  0.6830973100000000,  0.5795385500000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0476337000000000,  0.3169026900000000,  0.0795385500000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.3169026900000000,  0.0795385500000000,  0.0476337000000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.0795385500000000,  0.0476337000000000,  0.3169026900000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.5896475400000000,  0.9447721800000000,  0.3390144000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.0896475400000000,  0.5552278200000000,  0.6609856000000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.9103524600000000,  0.0552278200000000,  0.8390144000000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.5552278200000000,  0.6609856000000000,  0.0896475400000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.1609856000000000,  0.4103524600000000,  0.4447721800000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.6609856000000000,  0.0896475400000000,  0.5552278200000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.9447721800000000,  0.3390144000000000,  0.5896475400000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.3390144000000000,  0.5896475400000000,  0.9447721800000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.4447721800000000,  0.1609856000000000,  0.4103524600000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.0552278200000000,  0.8390144000000000,  0.9103524600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8390144000000000,  0.9103524600000000,  0.0552278200000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4103524600000000,  0.4447721800000000,  0.1609856000000000 ]
  mass: 32.065000
- symbol: Fe # 29
  coordinates: [  0.0995783800000000,  0.4004216200000000,  0.5995783800000000 ]
  mass: 55.845000
- symbol: Fe # 30
  coordinates: [  0.4004216200000000,  0.5995783800000000,  0.0995783800000000 ]
  mass: 55.845000
- symbol: Fe # 31
  coordinates: [  0.5995783800000000,  0.0995783800000000,  0.4004216200000000 ]
  mass: 55.845000
- symbol: Fe # 32
  coordinates: [  0.9004216200000000,  0.9004216200000000,  0.9004216200000000 ]
  mass: 55.845000
- symbol: Fe # 33
  coordinates: [  0.4213412200000000,  0.0786587800000000,  0.9213412200000000 ]
  mass: 55.845000
- symbol: Fe # 34
  coordinates: [  0.0786587800000000,  0.9213412200000000,  0.4213412200000000 ]
  mass: 55.845000
- symbol: Fe # 35
  coordinates: [  0.9213412200000000,  0.4213412200000000,  0.0786587800000000 ]
  mass: 55.845000
- symbol: Fe # 36
  coordinates: [  0.5786587800000000,  0.5786587800000000,  0.5786587800000000 ]
  mass: 55.845000
- symbol: Rb # 37
  coordinates: [  0.9529856900000000,  0.2900180100000000,  0.3251553100000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.5594040000000000,  0.4405960000000000,  0.9405960000000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.4405960000000000,  0.9405960000000000,  0.5594040000000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.0594040000000000,  0.0594040000000000,  0.0594040000000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.7643550400000000,  0.7356449600000000,  0.2643550400000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.7356449600000000,  0.2643550400000000,  0.7643550400000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.2643550400000000,  0.7643550400000000,  0.7356449600000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.2356449600000000,  0.2356449600000000,  0.2356449600000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.5773764100000000,  0.9226235900000000,  0.0773764100000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.9226235900000000,  0.0773764100000000,  0.5773764100000000 ]
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- symbol: Rb # 47
  coordinates: [  0.0773764100000000,  0.5773764100000000,  0.9226235900000000 ]
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- symbol: Rb # 48
  coordinates: [  0.4226235900000000,  0.4226235900000000,  0.4226235900000000 ]
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- symbol: Rb # 49
  coordinates: [  0.3251553100000000,  0.9529856900000000,  0.2900180100000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.8251553100000000,  0.5470143100000000,  0.7099819900000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.6748446900000000,  0.4529856900000000,  0.2099819900000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.5470143100000000,  0.7099819900000000,  0.8251553100000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.2099819900000000,  0.6748446900000000,  0.4529856900000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.7099819900000000,  0.8251553100000000,  0.5470143100000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.9405960000000000,  0.5594040000000000,  0.4405960000000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.2900180100000000,  0.3251553100000000,  0.9529856900000000 ]
  mass: 85.467800
- symbol: Rb # 57
  coordinates: [  0.4529856900000000,  0.2099819900000000,  0.6748446900000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.0470143100000000,  0.7900180100000000,  0.1748446900000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.7900180100000000,  0.1748446900000000,  0.0470143100000000 ]
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- symbol: Rb # 60
  coordinates: [  0.1748446900000000,  0.0470143100000000,  0.7900180100000000 ]
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- symbol: Rb # 61
  coordinates: [  0.6640714800000000,  0.0014532500000000,  0.7937703800000000 ]
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- symbol: Rb # 62
  coordinates: [  0.1640714800000000,  0.4985467500000000,  0.2062296200000000 ]
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- symbol: Rb # 63
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- symbol: Rb # 64
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- symbol: Rb # 65
  coordinates: [  0.7062296200000000,  0.3359285200000000,  0.5014532500000000 ]
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- symbol: Rb # 66
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- symbol: Rb # 69
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- symbol: Rb # 70
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- symbol: Rb # 71
  coordinates: [  0.2937703800000000,  0.8359285200000000,  0.9985467500000000 ]
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- symbol: Rb # 72
  coordinates: [  0.8359285200000000,  0.9985467500000000,  0.2937703800000000 ]
  mass: 85.467800
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

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