Materials id 555178 / Rb5H5(OF3)2 / Pccn (56)

Phonon band structure

../../_images/mp-555178-band.png

Phonon DOS

../../_images/mp-555178-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-555178-tprops.png

POSCAR.yaml

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

lattice:
- [    12.0633325399999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4837027000000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     6.9884063999999997 ] # c
points:
- symbol: Rb # 1
  coordinates: [  0.1590006300000000,  0.5171452000000000,  0.6119747600000000 ]
  mass: 85.467800
- symbol: Rb # 2
  coordinates: [  0.3409993700000000,  0.5171452000000000,  0.1119747600000000 ]
  mass: 85.467800
- symbol: Rb # 3
  coordinates: [  0.9528156600000000,  0.1598349000000000,  0.3668882400000000 ]
  mass: 85.467800
- symbol: Rb # 4
  coordinates: [  0.0471843400000000,  0.6598349000000000,  0.1331117600000000 ]
  mass: 85.467800
- symbol: Rb # 5
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6994085700000000 ]
  mass: 85.467800
- symbol: Rb # 6
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8005914300000000 ]
  mass: 85.467800
- symbol: Rb # 7
  coordinates: [  0.8409993700000000,  0.0171452000000000,  0.8880252400000000 ]
  mass: 85.467800
- symbol: Rb # 8
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.1994085700000000 ]
  mass: 85.467800
- symbol: Rb # 9
  coordinates: [  0.4528156600000000,  0.6598349000000000,  0.6331117600000000 ]
  mass: 85.467800
- symbol: Rb # 10
  coordinates: [  0.6590006300000000,  0.4828548000000000,  0.8880252400000000 ]
  mass: 85.467800
- symbol: Rb # 11
  coordinates: [  0.8409993700000000,  0.4828548000000000,  0.3880252400000000 ]
  mass: 85.467800
- symbol: Rb # 12
  coordinates: [  0.5471843400000000,  0.3401651000000000,  0.3668882400000000 ]
  mass: 85.467800
- symbol: Rb # 13
  coordinates: [  0.0471843400000000,  0.8401651000000000,  0.6331117600000000 ]
  mass: 85.467800
- symbol: Rb # 14
  coordinates: [  0.9528156600000000,  0.3401651000000000,  0.8668882400000000 ]
  mass: 85.467800
- symbol: Rb # 15
  coordinates: [  0.4528156600000000,  0.8401651000000000,  0.1331117600000000 ]
  mass: 85.467800
- symbol: Rb # 16
  coordinates: [  0.3409993700000000,  0.9828548000000000,  0.6119747600000000 ]
  mass: 85.467800
- symbol: Rb # 17
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.3005914300000000 ]
  mass: 85.467800
- symbol: Rb # 18
  coordinates: [  0.5471843400000000,  0.1598349000000000,  0.8668882400000000 ]
  mass: 85.467800
- symbol: Rb # 19
  coordinates: [  0.6590006300000000,  0.0171452000000000,  0.3880252400000000 ]
  mass: 85.467800
- symbol: Rb # 20
  coordinates: [  0.1590006300000000,  0.9828548000000000,  0.1119747600000000 ]
  mass: 85.467800
- symbol: H  # 21
  coordinates: [  0.0611527700000000,  0.1031695300000000,  0.8328135900000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.4388472300000000,  0.1031695300000000,  0.3328135900000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.1077814800000000,  0.0710559900000000,  0.6181248300000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.4388472300000000,  0.3968304700000000,  0.8328135900000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.8922185200000000,  0.5710559900000000,  0.8818751700000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.8922185200000000,  0.9289440100000000,  0.3818751700000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.5611527700000000,  0.8968304700000000,  0.6671864100000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.3922185200000000,  0.4289440100000000,  0.6181248300000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.6297968900000001 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.5611527700000000,  0.6031695300000000,  0.1671864100000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.3922185200000000,  0.0710559900000000,  0.1181248300000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.6077814800000000,  0.9289440100000000,  0.8818751700000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.3702031100000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1297968900000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.9388472300000000,  0.8968304700000000,  0.1671864100000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.0611527700000000,  0.3968304700000000,  0.3328135900000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.6077814800000000,  0.5710559900000000,  0.3818751700000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.9388472300000000,  0.6031695300000000,  0.6671864100000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.8702031099999999 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.1077814800000000,  0.4289440100000000,  0.1181248300000000 ]
  mass: 1.007940
- symbol: O  # 41
  coordinates: [  0.4402637500000000,  0.0490973400000000,  0.2304116100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0597362500000000,  0.0490973400000000,  0.7304116100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.5597362500000000,  0.5490973400000000,  0.2695883900000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.5597362500000000,  0.9509026600000000,  0.7695883900000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.9402637500000000,  0.9509026600000000,  0.2695883900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0597362500000000,  0.4509026600000000,  0.2304116100000000 ]
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- symbol: O  # 47
  coordinates: [  0.4402637500000000,  0.4509026600000000,  0.7304116100000000 ]
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- symbol: O  # 48
  coordinates: [  0.9402637500000000,  0.5490973400000000,  0.7695883900000000 ]
  mass: 15.999400
- symbol: F  # 49
  coordinates: [  0.6744269000000001,  0.5999625500000000,  0.5552548500000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.3255731000000000,  0.0999625500000000,  0.9447451500000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.9471402000000000,  0.8295033800000000,  0.9947413500000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.8255730999999999,  0.9000374500000000,  0.5552548500000000 ]
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- symbol: F  # 53
  coordinates: [  0.2611175400000000,  0.8343605200000000,  0.8694154900000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.7388824600000000,  0.1656394800000000,  0.1305845100000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.8255730999999999,  0.5999625500000000,  0.0552548500000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.2388824600000000,  0.6656394800000000,  0.8694154900000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.4471402000000000,  0.3295033800000000,  0.0052586500000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.0528598000000000,  0.3295033800000000,  0.5052586500000000 ]
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- symbol: F  # 59
  coordinates: [  0.2611175400000000,  0.6656394800000000,  0.3694154900000000 ]
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- symbol: F  # 60
  coordinates: [  0.3255731000000000,  0.4000374500000000,  0.4447451500000000 ]
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- symbol: F  # 61
  coordinates: [  0.1744269000000000,  0.4000374500000000,  0.9447451500000000 ]
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- symbol: F  # 62
  coordinates: [  0.6744269000000001,  0.9000374500000000,  0.0552548500000000 ]
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- symbol: F  # 63
  coordinates: [  0.7388824600000000,  0.3343605200000000,  0.6305845100000000 ]
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- symbol: F  # 64
  coordinates: [  0.2388824600000000,  0.8343605200000000,  0.3694154900000000 ]
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- symbol: F  # 65
  coordinates: [  0.9471402000000000,  0.6704966200000000,  0.4947413500000000 ]
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  coordinates: [  0.1744269000000000,  0.0999625500000000,  0.4447451500000000 ]
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  coordinates: [  0.7611175400000000,  0.1656394800000000,  0.6305845100000000 ]
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  coordinates: [  0.5528598000000000,  0.8295033800000000,  0.4947413500000000 ]
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  coordinates: [  0.4471402000000000,  0.1704966200000000,  0.5052586500000000 ]
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  coordinates: [  0.0528598000000000,  0.1704966200000000,  0.0052586500000000 ]
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- symbol: F  # 71
  coordinates: [  0.7611175400000000,  0.3343605200000000,  0.1305845100000000 ]
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- symbol: F  # 72
  coordinates: [  0.5528598000000000,  0.6704966200000000,  0.9947413500000000 ]
  mass: 18.998403
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