Materials id 17714 / Ho4(B2O5)3 / C2/c (15)

Phonon band structure

../../_images/mp-17714-band.png

Phonon DOS

../../_images/mp-17714-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-17714-tprops.png

POSCAR.yaml

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

lattice:
- [    11.6035574500000003,     0.0000000000000000,    -0.0011299100000000 ] # a
- [     0.0000000000000000,     4.3465750700000001,     0.0000000000000000 ] # b
- [    -2.0989533900000001,     0.0000000000000000,    18.4947722299999988 ] # c
points:
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  mass: 10.811000
- symbol: B  # 2
  coordinates: [  0.6686402800000000,  0.3106086000000000,  0.4746884000000000 ]
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- symbol: B  # 3
  coordinates: [  0.6686402800000000,  0.6893914000000000,  0.9746884000000000 ]
  mass: 10.811000
- symbol: B  # 4
  coordinates: [  0.8313597200000000,  0.1893914000000000,  0.5253116000000000 ]
  mass: 10.811000
- symbol: B  # 5
  coordinates: [  0.9315511600000000,  0.2687022900000000,  0.3054625000000000 ]
  mass: 10.811000
- symbol: B  # 6
  coordinates: [  0.5684488400000000,  0.7687022900000000,  0.1945375000000000 ]
  mass: 10.811000
- symbol: B  # 7
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  mass: 10.811000
- symbol: B  # 8
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  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.9046758600000000,  0.2956286000000000,  0.0870732400000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.5953241400000000,  0.7956286000000000,  0.4129267600000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.5953241400000000,  0.2043714000000000,  0.9129267599999999 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.9046758600000000,  0.7043714000000000,  0.5870732400000001 ]
  mass: 10.811000
- symbol: B  # 13
  coordinates: [  0.3313597200000000,  0.3106086000000000,  0.0253116000000000 ]
  mass: 10.811000
- symbol: B  # 14
  coordinates: [  0.1686402800000000,  0.8106086000000000,  0.4746884000000000 ]
  mass: 10.811000
- symbol: B  # 15
  coordinates: [  0.1686402800000000,  0.1893914000000000,  0.9746884000000000 ]
  mass: 10.811000
- symbol: B  # 16
  coordinates: [  0.3313597200000000,  0.6893914000000000,  0.5253116000000000 ]
  mass: 10.811000
- symbol: B  # 17
  coordinates: [  0.4315511600000000,  0.7687022900000000,  0.3054625000000000 ]
  mass: 10.811000
- symbol: B  # 18
  coordinates: [  0.0684488400000000,  0.2687022900000000,  0.1945375000000000 ]
  mass: 10.811000
- symbol: B  # 19
  coordinates: [  0.0684488400000000,  0.7312977100000000,  0.6945375000000000 ]
  mass: 10.811000
- symbol: B  # 20
  coordinates: [  0.4315511600000000,  0.2312977100000000,  0.8054625000000000 ]
  mass: 10.811000
- symbol: B  # 21
  coordinates: [  0.4046758600000000,  0.7956286000000000,  0.0870732400000000 ]
  mass: 10.811000
- symbol: B  # 22
  coordinates: [  0.0953241400000000,  0.2956286000000000,  0.4129267600000000 ]
  mass: 10.811000
- symbol: B  # 23
  coordinates: [  0.0953241400000000,  0.7043714000000000,  0.9129267599999999 ]
  mass: 10.811000
- symbol: B  # 24
  coordinates: [  0.4046758600000000,  0.2043714000000000,  0.5870732400000001 ]
  mass: 10.811000
- symbol: O  # 25
  coordinates: [  0.6786273700000000,  0.2394093800000000,  0.8604287300000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8213726300000000,  0.2605906200000000,  0.1395712700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7097923400000000,  0.2029081000000000,  0.5504193600000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.7902076600000000,  0.7029081000000000,  0.9495806400000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.7902076600000000,  0.2970919000000000,  0.4495806400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.7097923400000000,  0.7970919000000000,  0.0504193600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5158636300000000,  0.3260475700000000,  0.6206542300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9841363700000000,  0.8260475700000000,  0.8793457700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6786273700000000,  0.7605906200000000,  0.3604287300000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5158636300000000,  0.6739524300000000,  0.1206542300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9346455900000000,  0.4022800900000000,  0.8027738000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5653544100000000,  0.9022800900000000,  0.6972262000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5653544100000000,  0.0977199100000000,  0.1972262000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9346455900000000,  0.5977199100000000,  0.3027738000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9170291200000000,  0.3701501300000000,  0.5703107300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5829708800000000,  0.8701501300000000,  0.9296892700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5829708800000000,  0.1298498700000000,  0.4296892700000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.9170291200000000,  0.6298498700000000,  0.0703107300000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6276185500000000,  0.6240332500000000,  0.4800680400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.8723814500000000,  0.1240332500000000,  0.0199319600000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8723814500000000,  0.8759667500000000,  0.5199319600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6276185500000000,  0.3759667500000000,  0.9800680400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.6826979200000000,  0.3722787400000000,  0.7040459999999999 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.8173020800000000,  0.8722787400000001,  0.7959540000000001 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8173020800000000,  0.1277212600000000,  0.2959540000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6826979200000000,  0.6277212599999999,  0.2040460000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5000000000000000,  0.6276701600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.5000000000000000,  0.3723298400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9841363700000000,  0.1739524300000000,  0.3793457700000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8213726300000000,  0.7394093800000000,  0.6395712700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.1786273700000000,  0.7394093800000000,  0.8604287300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.3213726300000000,  0.7605906200000000,  0.1395712700000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.2097923400000000,  0.7029081000000000,  0.5504193600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2902076600000000,  0.2029081000000000,  0.9495806400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.2902076600000000,  0.7970919000000000,  0.4495806400000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2097923400000000,  0.2970919000000000,  0.0504193600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.0158636300000000,  0.8260475700000000,  0.6206542300000000 ]
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- symbol: O  # 62
  coordinates: [  0.4841363700000000,  0.3260475700000000,  0.8793457700000000 ]
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- symbol: O  # 63
  coordinates: [  0.1786273700000000,  0.2605906200000000,  0.3604287300000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0158636300000000,  0.1739524300000000,  0.1206542300000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.4346455900000000,  0.9022800900000000,  0.8027738000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.0653544100000000,  0.4022800900000000,  0.6972262000000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0653544100000000,  0.5977199100000000,  0.1972262000000000 ]
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- symbol: O  # 68
  coordinates: [  0.4346455900000000,  0.0977199100000000,  0.3027738000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.4170291200000000,  0.8701501300000000,  0.5703107300000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.0829708800000000,  0.3701501300000000,  0.9296892700000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0829708800000000,  0.6298498700000000,  0.4296892700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.4170291200000000,  0.1298498700000000,  0.0703107300000000 ]
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- symbol: O  # 73
  coordinates: [  0.1276185500000000,  0.1240332500000000,  0.4800680400000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.3723814500000000,  0.6240332500000000,  0.0199319600000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.3723814500000000,  0.3759667500000000,  0.5199319600000000 ]
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- symbol: O  # 76
  coordinates: [  0.1276185500000000,  0.8759667500000000,  0.9800680400000000 ]
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- symbol: O  # 77
  coordinates: [  0.1826979200000000,  0.8722787400000001,  0.7040459999999999 ]
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- symbol: O  # 78
  coordinates: [  0.3173020800000000,  0.3722787400000000,  0.7959540000000001 ]
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- symbol: O  # 79
  coordinates: [  0.3173020800000000,  0.6277212599999999,  0.2959540000000000 ]
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- symbol: O  # 80
  coordinates: [  0.1826979200000000,  0.1277212600000000,  0.2040460000000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.0000000000000000,  0.1276701600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.0000000000000000,  0.8723298400000000,  0.7500000000000000 ]
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- symbol: O  # 83
  coordinates: [  0.4841363700000000,  0.6739524300000000,  0.3793457700000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.3213726300000000,  0.2394093800000000,  0.6395712700000000 ]
  mass: 15.999400
- symbol: Ho # 85
  coordinates: [  0.6356044300000000,  0.2973369100000000,  0.1001189300000000 ]
  mass: 164.930320
- symbol: Ho # 86
  coordinates: [  0.8643955700000000,  0.7973369100000000,  0.3998810700000000 ]
  mass: 164.930320
- symbol: Ho # 87
  coordinates: [  0.8643955700000000,  0.2026630900000000,  0.8998810699999999 ]
  mass: 164.930320
- symbol: Ho # 88
  coordinates: [  0.6356044300000000,  0.7026630900000000,  0.6001189300000001 ]
  mass: 164.930320
- symbol: Ho # 89
  coordinates: [  0.8633963800000000,  0.7859640500000000,  0.1960522000000000 ]
  mass: 164.930320
- symbol: Ho # 90
  coordinates: [  0.6366036200000000,  0.2859640500000000,  0.3039478000000000 ]
  mass: 164.930320
- symbol: Ho # 91
  coordinates: [  0.6366036200000000,  0.7140359500000000,  0.8039478000000000 ]
  mass: 164.930320
- symbol: Ho # 92
  coordinates: [  0.8633963800000000,  0.2140359500000000,  0.6960522000000000 ]
  mass: 164.930320
- symbol: Ho # 93
  coordinates: [  0.1356044300000000,  0.7973369100000000,  0.1001189300000000 ]
  mass: 164.930320
- symbol: Ho # 94
  coordinates: [  0.3643955700000000,  0.2973369100000000,  0.3998810700000000 ]
  mass: 164.930320
- symbol: Ho # 95
  coordinates: [  0.3643955700000000,  0.7026630900000000,  0.8998810699999999 ]
  mass: 164.930320
- symbol: Ho # 96
  coordinates: [  0.1356044300000000,  0.2026630900000000,  0.6001189300000001 ]
  mass: 164.930320
- symbol: Ho # 97
  coordinates: [  0.3633963800000000,  0.2859640500000000,  0.1960522000000000 ]
  mass: 164.930320
- symbol: Ho # 98
  coordinates: [  0.1366036200000000,  0.7859640500000000,  0.3039478000000000 ]
  mass: 164.930320
- symbol: Ho # 99
  coordinates: [  0.1366036200000000,  0.2140359500000000,  0.8039478000000000 ]
  mass: 164.930320
- symbol: Ho # 100
  coordinates: [  0.3633963800000000,  0.7140359500000000,  0.6960522000000000 ]
  mass: 164.930320
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
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100

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