Materials id 24570 / Be3As2(H2O5)2 / C2/c (15)

Phonon band structure

../../_images/mp-24570-band.png

Phonon DOS

../../_images/mp-24570-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24570-tprops.png

POSCAR.yaml

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

lattice:
- [    16.3768655000000010,     0.0000000000000000,     0.1098468200000000 ] # a
- [     0.0000000000000000,     4.6492262699999998,     0.0000000000000000 ] # b
- [    -0.7073108600000000,     0.0000000000000000,     9.8814110599999996 ] # c
points:
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  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.4340857000000000,  0.5967459500000000,  0.8059845100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.0659143000000000,  0.0967459500000000,  0.6940154900000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0659143000000000,  0.9032540500000000,  0.1940154900000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.4340857000000000,  0.4032540500000000,  0.3059845100000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.4037273000000000,  0.3178795100000000,  0.8928116600000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.0962727000000000,  0.8178795100000000,  0.6071883400000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.0962727000000000,  0.1821204900000000,  0.1071883400000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.9037273000000000,  0.1821204900000000,  0.3928116600000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.9340857000000000,  0.0967459500000000,  0.8059845100000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.5659143000000000,  0.5967459500000000,  0.6940154900000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.5659143000000000,  0.4032540500000000,  0.1940154900000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.9340857000000000,  0.9032540500000000,  0.3059845100000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.9037273000000000,  0.8178795100000000,  0.8928116600000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.5962727000000000,  0.3178795100000000,  0.6071883400000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.5962727000000000,  0.6821204900000000,  0.1071883400000000 ]
  mass: 1.007940
- symbol: Be # 17
  coordinates: [  0.2531057500000000,  0.0499168400000000,  0.8391488000000000 ]
  mass: 9.012182
- symbol: Be # 18
  coordinates: [  0.2468942500000000,  0.5499168400000000,  0.6608512000000000 ]
  mass: 9.012182
- symbol: Be # 19
  coordinates: [  0.2468942500000000,  0.4500831600000000,  0.1608512000000000 ]
  mass: 9.012182
- symbol: Be # 20
  coordinates: [  0.2531057500000000,  0.9500831600000000,  0.3391488000000000 ]
  mass: 9.012182
- symbol: Be # 21
  coordinates: [  0.0000000000000000,  0.3115873600000000,  0.2500000000000000 ]
  mass: 9.012182
- symbol: Be # 22
  coordinates: [  0.0000000000000000,  0.6884126400000000,  0.7500000000000000 ]
  mass: 9.012182
- symbol: Be # 23
  coordinates: [  0.7531057500000000,  0.5499168400000000,  0.8391488000000000 ]
  mass: 9.012182
- symbol: Be # 24
  coordinates: [  0.7468942500000000,  0.0499168400000000,  0.6608512000000000 ]
  mass: 9.012182
- symbol: Be # 25
  coordinates: [  0.7468942500000000,  0.9500831600000000,  0.1608512000000000 ]
  mass: 9.012182
- symbol: Be # 26
  coordinates: [  0.7531057500000000,  0.4500831600000000,  0.3391488000000000 ]
  mass: 9.012182
- symbol: Be # 27
  coordinates: [  0.5000000000000000,  0.8115873600000000,  0.2500000000000000 ]
  mass: 9.012182
- symbol: Be # 28
  coordinates: [  0.5000000000000000,  0.1884126400000000,  0.7500000000000000 ]
  mass: 9.012182
- symbol: O  # 29
  coordinates: [  0.1643233400000000,  0.5847407500000000,  0.5602159500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.1643233400000000,  0.4152592500000000,  0.0602159500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3356766600000000,  0.9152592500000000,  0.4397840500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.3356766600000000,  0.0847407500000000,  0.9397840500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4397536300000000,  0.9689366900000000,  0.6660621600000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3227833500000000,  0.3963770300000000,  0.5989201400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0602463700000000,  0.5310633100000000,  0.3339378400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4397536300000000,  0.0310633100000000,  0.1660621600000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2766748300000000,  0.8816489199999999,  0.7001165000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2233251700000000,  0.3816489200000000,  0.7998835000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2233251700000000,  0.6183510800000001,  0.2998835000000000 ]
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- symbol: O  # 40
  coordinates: [  0.2766748300000000,  0.1183510800000000,  0.2001165000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0602463700000000,  0.4689366900000000,  0.8339378400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1772166500000000,  0.8963770300000000,  0.9010798600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1772166500000000,  0.1036229700000000,  0.4010798600000000 ]
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- symbol: O  # 44
  coordinates: [  0.3227833500000000,  0.6036229700000000,  0.0989201400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.0496447600000000,  0.0902175500000000,  0.1540629100000000 ]
  mass: 15.999400
- symbol: O  # 46
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- symbol: O  # 47
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  coordinates: [  0.4503552400000000,  0.5902175500000000,  0.3459370900000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6643233400000000,  0.0847407500000000,  0.5602159500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6643233400000000,  0.9152592500000000,  0.0602159500000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.8356766600000000,  0.4152592500000000,  0.4397840500000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8356766600000000,  0.5847407500000000,  0.9397840500000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9397536300000000,  0.4689366900000000,  0.6660621600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8227833500000000,  0.8963770300000000,  0.5989201400000000 ]
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- symbol: O  # 55
  coordinates: [  0.5602463700000000,  0.0310633100000000,  0.3339378400000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9397536300000000,  0.5310633100000000,  0.1660621600000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7766748300000000,  0.3816489200000000,  0.7001165000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7233251700000000,  0.8816489199999999,  0.7998835000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7233251700000000,  0.1183510800000000,  0.2998835000000000 ]
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- symbol: O  # 60
  coordinates: [  0.7766748300000000,  0.6183510800000001,  0.2001165000000000 ]
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  coordinates: [  0.5602463700000000,  0.9689366900000000,  0.8339378400000000 ]
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  coordinates: [  0.6772166500000000,  0.6036229700000000,  0.4010798600000000 ]
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- symbol: O  # 68
  coordinates: [  0.9503552400000000,  0.0902175500000000,  0.3459370900000000 ]
  mass: 15.999400
- symbol: As # 69
  coordinates: [  0.1538958000000000,  0.4541152500000000,  0.4013121900000000 ]
  mass: 74.921600
- symbol: As # 70
  coordinates: [  0.1538958000000000,  0.5458847500000000,  0.9013121900000000 ]
  mass: 74.921600
- symbol: As # 71
  coordinates: [  0.3461042000000000,  0.0458847500000000,  0.5986878100000000 ]
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- symbol: As # 72
  coordinates: [  0.3461042000000000,  0.9541152500000000,  0.0986878100000000 ]
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  coordinates: [  0.6538958000000000,  0.9541152500000000,  0.4013121900000000 ]
  mass: 74.921600
- symbol: As # 74
  coordinates: [  0.6538958000000000,  0.0458847500000000,  0.9013121900000000 ]
  mass: 74.921600
- symbol: As # 75
  coordinates: [  0.8461042000000000,  0.5458847500000000,  0.5986878100000000 ]
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- symbol: As # 76
  coordinates: [  0.8461042000000000,  0.4541152500000000,  0.0986878100000000 ]
  mass: 74.921600
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

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