Materials id 542843 / MgB2P2H8O13 / P2_1/c (14)

Phonon band structure

../../_images/mp-542843-band.png

Phonon DOS

../../_images/mp-542843-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-542843-tprops.png

POSCAR.yaml

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

lattice:
- [     7.6822349799999996,     0.0000000000000000,    -0.0203317600000000 ] # a
- [     0.0000000000000000,    14.6760552499999992,     0.0000000000000000 ] # b
- [    -0.0867873300000000,     0.0000000000000000,     8.1530012000000003 ] # c
points:
- symbol: Mg # 1
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  mass: 24.305000
- symbol: Mg # 2
  coordinates: [  0.2482626200000000,  0.0376448500000000,  0.2919530100000000 ]
  mass: 24.305000
- symbol: Mg # 3
  coordinates: [  0.2482626200000000,  0.4623551500000000,  0.7919530100000000 ]
  mass: 24.305000
- symbol: Mg # 4
  coordinates: [  0.7517373800000000,  0.9623551500000000,  0.7080469900000000 ]
  mass: 24.305000
- symbol: B  # 5
  coordinates: [  0.0857397700000000,  0.2831401700000000,  0.9366463000000000 ]
  mass: 10.811000
- symbol: B  # 6
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  mass: 10.811000
- symbol: B  # 7
  coordinates: [  0.9142602300000000,  0.7168598300000000,  0.0633537000000000 ]
  mass: 10.811000
- symbol: B  # 8
  coordinates: [  0.0857397700000000,  0.2168598300000000,  0.4366463000000000 ]
  mass: 10.811000
- symbol: B  # 9
  coordinates: [  0.5850456500000000,  0.3383909200000000,  0.2262340900000000 ]
  mass: 10.811000
- symbol: B  # 10
  coordinates: [  0.4149543500000000,  0.8383909200000000,  0.2737659100000000 ]
  mass: 10.811000
- symbol: B  # 11
  coordinates: [  0.4149543500000000,  0.6616090800000000,  0.7737659099999999 ]
  mass: 10.811000
- symbol: B  # 12
  coordinates: [  0.5850456500000000,  0.1616090800000000,  0.7262340900000001 ]
  mass: 10.811000
- symbol: P  # 13
  coordinates: [  0.4372447400000000,  0.2872819100000000,  0.9301565000000001 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.5627552600000000,  0.7872819100000000,  0.5698434999999999 ]
  mass: 30.973762
- symbol: P  # 15
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  mass: 30.973762
- symbol: P  # 16
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  mass: 30.973762
- symbol: P  # 17
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  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.0613965900000000,  0.6585210200000000,  0.7744475100000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.0613965900000000,  0.8414789800000000,  0.2744475100000000 ]
  mass: 30.973762
- symbol: P  # 20
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  mass: 30.973762
- symbol: O  # 21
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  mass: 15.999400
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- symbol: O  # 24
  coordinates: [  0.9622284600000000,  0.4425063500000000,  0.1956402500000000 ]
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- symbol: O  # 25
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  coordinates: [  0.5460675400000000,  0.6953448400000000,  0.6602821700000000 ]
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- symbol: O  # 27
  coordinates: [  0.5460675400000000,  0.8046551600000000,  0.1602821700000000 ]
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- symbol: O  # 28
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- symbol: O  # 29
  coordinates: [  0.4559746800000000,  0.3703647900000000,  0.8199068100000000 ]
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- symbol: O  # 30
  coordinates: [  0.5440253200000000,  0.8703647900000000,  0.6800931900000000 ]
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- symbol: O  # 31
  coordinates: [  0.5440253200000000,  0.6296352100000000,  0.1800931900000000 ]
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- symbol: O  # 32
  coordinates: [  0.4559746800000000,  0.1296352100000000,  0.3199068100000000 ]
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- symbol: O  # 33
  coordinates: [  0.9530912200000000,  0.2165495700000000,  0.5672369100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.0469087800000000,  0.7165495700000000,  0.9327630900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0469087800000000,  0.7834504300000000,  0.4327630900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9530912200000000,  0.2834504300000000,  0.0672369100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0718585700000000,  0.1913547200000000,  0.8575726700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9281414300000000,  0.6913547200000000,  0.6424273300000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9281414300000000,  0.8086452800000000,  0.1424273300000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0718585700000000,  0.3086452800000000,  0.3575726700000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5754877200000000,  0.2140643900000000,  0.5700975100000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.4245122800000000,  0.7140643900000000,  0.9299024900000000 ]
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- symbol: O  # 43
  coordinates: [  0.4245122800000000,  0.7859356100000000,  0.4299024900000000 ]
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- symbol: O  # 44
  coordinates: [  0.5754877200000000,  0.2859356100000000,  0.0700975100000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.7425857200000000,  0.7865955300000000,  0.4846762500000000 ]
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  coordinates: [  0.2574142800000000,  0.2865955300000000,  0.0153237500000000 ]
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- symbol: O  # 47
  coordinates: [  0.2574142800000000,  0.2134044700000000,  0.5153237500000000 ]
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- symbol: O  # 48
  coordinates: [  0.7425857200000000,  0.7134044700000000,  0.9846762500000000 ]
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- symbol: O  # 49
  coordinates: [  0.7579673300000001,  0.1808758900000000,  0.7990666700000000 ]
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- symbol: O  # 50
  coordinates: [  0.2420326700000000,  0.6808758900000000,  0.7009333300000000 ]
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- symbol: O  # 51
  coordinates: [  0.2420326700000000,  0.8191241100000000,  0.2009333300000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7579673300000001,  0.3191241100000000,  0.2990666700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9333234500000001,  0.8591243800000000,  0.6751726000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.0666765500000000,  0.3591243800000000,  0.8248274000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0666765500000000,  0.1408756200000000,  0.3248274000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9333234500000001,  0.6408756200000000,  0.1751726000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.5662960900000000,  0.4350187600000000,  0.2022463300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4337039100000000,  0.9350187599999999,  0.2977536700000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4337039100000000,  0.5649812400000001,  0.7977536700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5662960900000000,  0.0649812400000000,  0.7022463300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7691106400000000,  0.9590891200000000,  0.9571079700000000 ]
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- symbol: O  # 62
  coordinates: [  0.2308893600000000,  0.4590891200000000,  0.5428920300000000 ]
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- symbol: O  # 63
  coordinates: [  0.2308893600000000,  0.0409108800000000,  0.0428920300000000 ]
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- symbol: O  # 64
  coordinates: [  0.7691106400000000,  0.5409108800000000,  0.4571079700000000 ]
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- symbol: O  # 65
  coordinates: [  0.7395060000000000,  0.9859122900000000,  0.4407580900000000 ]
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  coordinates: [  0.2604940000000000,  0.4859122900000000,  0.0592419100000000 ]
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  coordinates: [  0.2604940000000000,  0.0140877100000000,  0.5592419100000000 ]
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  coordinates: [  0.7395060000000000,  0.5140877100000000,  0.9407580900000000 ]
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  coordinates: [  0.7582880700000000,  0.1117637400000000,  0.1494051300000000 ]
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  coordinates: [  0.2417119300000000,  0.6117637400000000,  0.3505948700000000 ]
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- symbol: O  # 71
  coordinates: [  0.2417119300000000,  0.8882362600000000,  0.8505948700000000 ]
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- symbol: O  # 72
  coordinates: [  0.7582880700000000,  0.3882362600000000,  0.6494051300000000 ]
  mass: 15.999400
- symbol: H  # 73
  coordinates: [  0.0481021400000000,  0.8656776200000000,  0.7336061000000000 ]
  mass: 1.007940
- symbol: H  # 74
  coordinates: [  0.9518978600000000,  0.3656776200000000,  0.7663939000000000 ]
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- symbol: H  # 75
  coordinates: [  0.9518978600000000,  0.1343223800000000,  0.2663939000000000 ]
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- symbol: H  # 76
  coordinates: [  0.0481021400000000,  0.6343223800000000,  0.2336061000000000 ]
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- symbol: H  # 77
  coordinates: [  0.4485549300000000,  0.4523605200000000,  0.1579839800000000 ]
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- symbol: H  # 78
  coordinates: [  0.5514450700000000,  0.9523605200000000,  0.3420160200000000 ]
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- symbol: H  # 79
  coordinates: [  0.5514450700000000,  0.5476394800000000,  0.8420160200000000 ]
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- symbol: H  # 80
  coordinates: [  0.4485549300000000,  0.0476394800000000,  0.6579839800000000 ]
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- symbol: H  # 81
  coordinates: [  0.7630341700000000,  0.0134167300000000,  0.0311845300000000 ]
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- symbol: H  # 82
  coordinates: [  0.2369658300000000,  0.5134167300000000,  0.4688154700000000 ]
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  coordinates: [  0.2369658300000000,  0.9865832700000000,  0.9688154700000000 ]
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  coordinates: [  0.7630341700000000,  0.4865832700000000,  0.5311845300000000 ]
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  coordinates: [  0.8110541400000000,  0.9069974000000000,  0.0224596800000000 ]
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  coordinates: [  0.1889458600000000,  0.4069974000000000,  0.4775403200000000 ]
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  coordinates: [  0.1889458600000000,  0.0930026000000000,  0.9775403200000000 ]
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  coordinates: [  0.8110541400000000,  0.5930026000000000,  0.5224596800000000 ]
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  coordinates: [  0.7199032600000000,  0.0516817100000000,  0.4310919600000000 ]
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  coordinates: [  0.2800967400000000,  0.5516817100000000,  0.0689080400000000 ]
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  coordinates: [  0.2800967400000000,  0.9483182900000000,  0.5689080399999999 ]
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  coordinates: [  0.7199032600000000,  0.4483182900000000,  0.9310919600000001 ]
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  coordinates: [  0.8537969000000000,  0.5276795100000000,  0.8840664000000000 ]
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  coordinates: [  0.7636719199999999,  0.1624480900000000,  0.0700818700000000 ]
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  coordinates: [  0.2363280800000000,  0.6624480900000000,  0.4299181300000000 ]
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  coordinates: [  0.2363280800000000,  0.8375519100000000,  0.9299181300000000 ]
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  coordinates: [  0.7636719199999999,  0.3375519100000000,  0.5700818700000000 ]
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- symbol: H  # 101
  coordinates: [  0.6413986300000000,  0.1194364100000000,  0.2017778200000000 ]
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  coordinates: [  0.3586013700000000,  0.6194364100000000,  0.2982221800000000 ]
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  coordinates: [  0.3586013700000000,  0.8805635900000000,  0.7982221800000000 ]
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  coordinates: [  0.6413986300000000,  0.3805635900000000,  0.7017778200000000 ]
  mass: 1.007940
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
- 101
- 102
- 103
- 104

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