Materials id 558023 / Rb2Sb4O11 / C2/m (12)

Phonon band structure

../../_images/mp-558023-band.png

Phonon DOS

../../_images/mp-558023-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-558023-tprops.png

POSCAR.yaml

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

lattice:
- [    19.6778051500000011,     0.0000000000000000,     0.0095237800000000 ] # a
- [     0.0000000000000000,     7.6342055799999997,     0.0000000000000000 ] # b
- [    -0.6907583200000000,     0.0000000000000000,     7.2289752600000003 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.4906949700000000,  0.0000000000000000,  0.2441144000000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.2358721300000000,  0.5000000000000000,  0.5087346200000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.0093050300000000,  0.5000000000000000,  0.7558856000000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.2641278700000000,  0.0000000000000000,  0.4912653800000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.9906949700000000,  0.5000000000000000,  0.2441144000000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.7358721300000000,  0.0000000000000000,  0.5087346200000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.5093050300000000,  0.0000000000000000,  0.7558856000000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.7641278700000000,  0.5000000000000000,  0.4912653800000000 ]
  mass: 85.467800
- symbol: Sb # 9
  coordinates: [  0.0715857300000000,  0.0000000000000000,  0.5986185600000000 ]
  mass: 121.760000
- symbol: Sb # 10
  coordinates: [  0.3256007000000000,  0.2429813900000000,  0.0631146900000000 ]
  mass: 121.760000
- symbol: Sb # 11
  coordinates: [  0.1743993000000000,  0.7429813900000000,  0.9368853100000000 ]
  mass: 121.760000
- symbol: Sb # 12
  coordinates: [  0.3256007000000000,  0.7570186100000000,  0.0631146900000000 ]
  mass: 121.760000
- symbol: Sb # 13
  coordinates: [  0.0758535600000000,  0.0000000000000000,  0.1171796900000000 ]
  mass: 121.760000
- symbol: Sb # 14
  coordinates: [  0.4284142700000000,  0.5000000000000000,  0.4013814400000000 ]
  mass: 121.760000
- symbol: Sb # 15
  coordinates: [  0.4241464400000000,  0.5000000000000000,  0.8828203100000001 ]
  mass: 121.760000
- symbol: Sb # 16
  coordinates: [  0.1743993000000000,  0.2570186100000000,  0.9368853100000000 ]
  mass: 121.760000
- symbol: Sb # 17
  coordinates: [  0.5715857300000000,  0.5000000000000000,  0.5986185600000000 ]
  mass: 121.760000
- symbol: Sb # 18
  coordinates: [  0.8256007000000000,  0.7429813900000000,  0.0631146900000000 ]
  mass: 121.760000
- symbol: Sb # 19
  coordinates: [  0.6743993000000000,  0.2429813900000000,  0.9368853100000000 ]
  mass: 121.760000
- symbol: Sb # 20
  coordinates: [  0.8256007000000000,  0.2570186100000000,  0.0631146900000000 ]
  mass: 121.760000
- symbol: Sb # 21
  coordinates: [  0.5758535600000000,  0.5000000000000000,  0.1171796900000000 ]
  mass: 121.760000
- symbol: Sb # 22
  coordinates: [  0.9284142700000000,  0.0000000000000000,  0.4013814400000000 ]
  mass: 121.760000
- symbol: Sb # 23
  coordinates: [  0.9241464400000000,  0.0000000000000000,  0.8828203100000001 ]
  mass: 121.760000
- symbol: Sb # 24
  coordinates: [  0.6743993000000000,  0.7570186100000000,  0.9368853100000000 ]
  mass: 121.760000
- symbol: O  # 25
  coordinates: [  0.2367521300000000,  0.7122739400000000,  0.1678536100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.3820590300000000,  0.5000000000000000,  0.6311261700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.2367521300000000,  0.2877260600000000,  0.1678536100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0886009700000000,  0.7449882500000000,  0.0706477000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.1669362000000000,  0.0000000000000000,  0.0107126200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1596938800000000,  0.5000000000000000,  0.8570138899999999 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3713255100000000,  0.3011447200000000,  0.3107752800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5000000000000000,  0.6716671100000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0886009700000000,  0.2550117500000000,  0.0706477000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1286744900000000,  0.1988552800000000,  0.6892247200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3330638000000000,  0.5000000000000000,  0.9892873800000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4113990300000000,  0.7550117500000000,  0.9293523000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1286744900000000,  0.8011447200000000,  0.6892247200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0000000000000000,  0.8283328900000000,  0.5000000000000000 ]
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- symbol: O  # 39
  coordinates: [  0.2632478700000000,  0.2122739400000000,  0.8321463900000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3713255100000000,  0.6988552800000000,  0.3107752800000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.3403061200000000,  0.0000000000000000,  0.1429861100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0235933100000000,  0.0000000000000000,  0.8458502600000000 ]
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- symbol: O  # 43
  coordinates: [  0.2632478700000000,  0.7877260600000000,  0.8321463900000000 ]
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- symbol: O  # 44
  coordinates: [  0.4113990300000000,  0.2449882500000000,  0.9293523000000000 ]
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- symbol: O  # 45
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  coordinates: [  0.5886009700000000,  0.2449882500000000,  0.0706477000000000 ]
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- symbol: O  # 51
  coordinates: [  0.6669362000000000,  0.5000000000000000,  0.0107126200000000 ]
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  coordinates: [  0.6596938800000000,  0.0000000000000000,  0.8570138899999999 ]
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- symbol: O  # 53
  coordinates: [  0.8713255100000000,  0.8011447200000000,  0.3107752800000000 ]
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  coordinates: [  0.0000000000000000,  0.1716671100000000,  0.5000000000000000 ]
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  coordinates: [  0.5886009700000000,  0.7550117500000000,  0.0706477000000000 ]
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  coordinates: [  0.6286744900000000,  0.6988552800000000,  0.6892247200000000 ]
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  coordinates: [  0.8330638000000000,  0.0000000000000000,  0.9892873800000000 ]
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  coordinates: [  0.9113990300000000,  0.2550117500000000,  0.9293523000000000 ]
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  coordinates: [  0.6286744900000000,  0.3011447200000000,  0.6892247200000000 ]
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- symbol: O  # 60
  coordinates: [  0.5000000000000000,  0.3283328900000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7632478700000001,  0.7122739400000000,  0.8321463900000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.8713255100000000,  0.1988552800000000,  0.3107752800000000 ]
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- symbol: O  # 63
  coordinates: [  0.8403061200000000,  0.5000000000000000,  0.1429861100000000 ]
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- symbol: O  # 64
  coordinates: [  0.5235933100000000,  0.5000000000000000,  0.8458502600000000 ]
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  coordinates: [  0.7632478700000001,  0.2877260600000000,  0.8321463900000000 ]
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- symbol: O  # 66
  coordinates: [  0.9113990300000000,  0.7449882500000000,  0.9293523000000000 ]
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  coordinates: [  0.9764066900000000,  0.0000000000000000,  0.1541497400000000 ]
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- symbol: O  # 68
  coordinates: [  0.6179409700000000,  0.5000000000000000,  0.3688738300000000 ]
  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

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