R-3m (166)¶

Date page updated: 2018-4-17
Space group type: R-3m (166) / -R 3 2”
Number of formula units (Z): 3
Phonon raw data: mp-24798-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-24798/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [    -4.9714620099999998,     8.6108247900000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.2353500299999993 ] # c
points:
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  mass: 1.007940
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  coordinates: [  0.1683329300000000,  0.3366658700000000,  0.6162932100000000 ]
  mass: 1.007940
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  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.8316670700000000,  0.1683329300000000,  0.3837067900000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.7961759899999999,  0.8980880000000000,  0.7957410499999999 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.1019120000000000,  0.2038240100000000,  0.7957410499999999 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.1019120000000000,  0.8980880000000000,  0.7957410499999999 ]
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- symbol: H  # 8
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- symbol: H  # 9
  coordinates: [  0.2038240100000000,  0.1019120000000000,  0.2042589500000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.8980880000000000,  0.7961759899999999,  0.2042589500000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.3366658700000000,  0.1683329300000000,  0.3837067900000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8316670700000000,  0.6633341300000000,  0.3837067900000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.3300008000000000,  0.1650004000000000,  0.9496265400000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.8349996000000000,  0.6699992000000000,  0.9496265400000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8349996000000000,  0.1650004000000000,  0.9496265400000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.4983337400000000,  0.5016662600000000,  0.7170401300000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.4628426500000000,  0.2314213400000000,  0.1290743800000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.7685786600000000,  0.5371573500000000,  0.1290743800000000 ]
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- symbol: H  # 19
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- symbol: H  # 20
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  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.8704906800000000,  0.4352453300000000,  0.5375922900000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.5647546700000000,  0.1295093200000000,  0.5375922900000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.0033325400000000,  0.5016662600000000,  0.7170401300000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.4983337400000000,  0.9966674599999999,  0.7170401300000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.9966674599999999,  0.4983337400000000,  0.2829598700000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.5016662600000000,  0.0033325400000000,  0.2829598700000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.5016662600000000,  0.4983337400000000,  0.2829598700000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.1650004000000000,  0.8349996000000000,  0.0503734600000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.1295093200000000,  0.5647546700000000,  0.4624077100000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.4352453300000000,  0.8704906800000000,  0.4624077100000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.4352453300000000,  0.5647546700000000,  0.4624077100000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.2314213400000000,  0.7685786600000000,  0.8709256200000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.5371573500000000,  0.7685786600000000,  0.8709256200000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.2314213400000000,  0.4628426500000000,  0.8709256200000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.6699992000000000,  0.8349996000000000,  0.0503734600000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.1650004000000000,  0.3300008000000000,  0.0503734600000000 ]
  mass: 1.007940
- symbol: B  # 37
  coordinates: [  0.7627919000000000,  0.2372081000000000,  0.3617062700000000 ]
  mass: 10.811000
- symbol: B  # 38
  coordinates: [  0.2372081000000000,  0.7627919000000000,  0.6382937300000000 ]
  mass: 10.811000
- symbol: B  # 39
  coordinates: [  0.2372081000000000,  0.4744161900000000,  0.6382937300000000 ]
  mass: 10.811000
- symbol: B  # 40
  coordinates: [  0.5255838100000000,  0.7627919000000000,  0.6382937300000000 ]
  mass: 10.811000
- symbol: B  # 41
  coordinates: [  0.1185409200000000,  0.0592704500000000,  0.1191378700000000 ]
  mass: 10.811000
- symbol: B  # 42
  coordinates: [  0.9407295500000000,  0.8814590800000000,  0.1191378700000000 ]
  mass: 10.811000
- symbol: B  # 43
  coordinates: [  0.9407295500000000,  0.0592704500000000,  0.1191378700000000 ]
  mass: 10.811000
- symbol: B  # 44
  coordinates: [  0.0592704500000000,  0.9407295500000000,  0.8808621300000000 ]
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  coordinates: [  0.8814590800000000,  0.9407295500000000,  0.8808621300000000 ]
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- symbol: B  # 46
  coordinates: [  0.0592704500000000,  0.1185409200000000,  0.8808621300000000 ]
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- symbol: B  # 47
  coordinates: [  0.4744161900000000,  0.2372081000000000,  0.3617062700000000 ]
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- symbol: B  # 48
  coordinates: [  0.7627919000000000,  0.5255838100000000,  0.3617062700000000 ]
  mass: 10.811000
- symbol: B  # 49
  coordinates: [  0.4294585700000000,  0.5705414300000000,  0.6950396100000000 ]
  mass: 10.811000
- symbol: B  # 50
  coordinates: [  0.9038747600000000,  0.0961252400000000,  0.9716270600000000 ]
  mass: 10.811000
- symbol: B  # 51
  coordinates: [  0.9038747600000000,  0.8077495300000000,  0.9716270600000000 ]
  mass: 10.811000
- symbol: B  # 52
  coordinates: [  0.1922504700000000,  0.0961252400000000,  0.9716270600000000 ]
  mass: 10.811000
- symbol: B  # 53
  coordinates: [  0.7852075900000000,  0.3926037900000000,  0.4524712100000000 ]
  mass: 10.811000
- symbol: B  # 54
  coordinates: [  0.6073962100000000,  0.2147924100000000,  0.4524712100000000 ]
  mass: 10.811000
- symbol: B  # 55
  coordinates: [  0.6073962100000000,  0.3926037900000000,  0.4524712100000000 ]
  mass: 10.811000
- symbol: B  # 56
  coordinates: [  0.7259371200000000,  0.2740628800000000,  0.2141954600000000 ]
  mass: 10.811000
- symbol: B  # 57
  coordinates: [  0.5481257400000000,  0.2740628800000000,  0.2141954600000000 ]
  mass: 10.811000
- symbol: B  # 58
  coordinates: [  0.7259371200000000,  0.4518742600000000,  0.2141954600000000 ]
  mass: 10.811000
- symbol: B  # 59
  coordinates: [  0.1410828600000000,  0.5705414300000000,  0.6950396100000000 ]
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- symbol: B  # 60
  coordinates: [  0.4294585700000000,  0.8589171400000000,  0.6950396100000000 ]
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- symbol: B  # 61
  coordinates: [  0.0961252400000000,  0.9038747600000000,  0.0283729400000000 ]
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  coordinates: [  0.8589171400000000,  0.4294585700000000,  0.3049603900000000 ]
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  coordinates: [  0.2740628800000000,  0.5481257400000000,  0.7858045400000000 ]
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  coordinates: [  0.2740628800000000,  0.7259371200000000,  0.7858045400000000 ]
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  coordinates: [  0.3926037900000000,  0.6073962100000000,  0.5475287900000000 ]
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- symbol: B  # 70
  coordinates: [  0.3926037900000000,  0.7852075900000000,  0.5475287900000000 ]
  mass: 10.811000
- symbol: B  # 71
  coordinates: [  0.8077495300000000,  0.9038747600000000,  0.0283729400000000 ]
  mass: 10.811000
- symbol: B  # 72
  coordinates: [  0.0961252400000000,  0.1922504700000000,  0.0283729400000000 ]
  mass: 10.811000
- symbol: Cl # 73
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  mass: 35.453000
- symbol: Cl # 74
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  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.1666666700000000 ]
  mass: 35.453000
- symbol: Rb # 76
  coordinates: [  0.1666666700000000,  0.3333333300000000,  0.3333333300000000 ]
  mass: 85.467800
- symbol: Rb # 77
  coordinates: [  0.8333333300000000,  0.1666666700000000,  0.6666666700000000 ]
  mass: 85.467800
- symbol: Rb # 78
  coordinates: [  0.6666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 85.467800
- symbol: Rb # 79
  coordinates: [  0.8333333300000000,  0.6666666700000000,  0.6666666700000000 ]
  mass: 85.467800
- symbol: Rb # 80
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 85.467800
- symbol: Rb # 81
  coordinates: [  0.3333333300000000,  0.1666666700000000,  0.6666666700000000 ]
  mass: 85.467800
- symbol: Rb # 82
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Rb # 83
  coordinates: [  0.1666666700000000,  0.8333333300000000,  0.3333333300000000 ]
  mass: 85.467800
- symbol: Rb # 84
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
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.