Materials id 24638 / Mg3P2(HO)16 / C2/m (12)

Phonon band structure

../../_images/mp-24638-band.png

Phonon DOS

../../_images/mp-24638-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24638-tprops.png

POSCAR.yaml

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

lattice:
- [    10.0494244300000002,     0.0000000000000000,    -0.0129375800000000 ] # a
- [     0.0000000000000000,    12.9773681300000003,     0.0000000000000000 ] # b
- [    -1.2368994200000001,     0.0000000000000000,     4.4657609000000003 ] # c
points:
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  mass: 1.007940
- symbol: H  # 2
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- symbol: H  # 4
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- symbol: H  # 5
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- symbol: H  # 10
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- symbol: H  # 11
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  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.8743898900000000,  0.0809404600000000,  0.3644560400000000 ]
  mass: 1.007940
- symbol: H  # 13
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  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.1256101100000000,  0.9190595400000000,  0.6355439600000000 ]
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- symbol: H  # 15
  coordinates: [  0.6248960300000000,  0.1993008400000000,  0.4951168000000000 ]
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- symbol: H  # 16
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  mass: 1.007940
- symbol: H  # 17
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  coordinates: [  0.9709422100000000,  0.2135899400000000,  0.7171705300000000 ]
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- symbol: H  # 21
  coordinates: [  0.8751039700000000,  0.6993008400000000,  0.5048832000000000 ]
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- symbol: H  # 22
  coordinates: [  0.8751039700000000,  0.3006991600000000,  0.5048832000000000 ]
  mass: 1.007940
- symbol: H  # 23
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  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.3090285600000000,  0.6263268600000000,  0.0350293500000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.3090285600000000,  0.3736731400000000,  0.0350293500000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.6909714400000000,  0.3736731400000000,  0.9649706500000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.6256101100000000,  0.5809404600000000,  0.6355439600000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.3743898900000000,  0.5809404600000000,  0.3644560400000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.3743898900000000,  0.4190595400000000,  0.3644560400000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.6256101100000000,  0.4190595400000000,  0.6355439600000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.1248960300000000,  0.6993008400000000,  0.4951168000000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.1248960300000000,  0.3006991600000000,  0.4951168000000000 ]
  mass: 1.007940
- symbol: O  # 33
  coordinates: [  0.5993421000000000,  0.6147847800000000,  0.8095522000000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.4056529600000000,  0.7718323100000000,  0.7121468600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5943470400000000,  0.7718323100000000,  0.2878531400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.5943470400000000,  0.2281676900000000,  0.2878531400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4056529600000000,  0.2281676900000000,  0.7121468600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5993421000000000,  0.3852152200000000,  0.8095522000000001 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6604300800000000,  0.9002516300000000,  0.7777713000000001 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3395699200000000,  0.9002516300000000,  0.2222287000000000 ]
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- symbol: O  # 41
  coordinates: [  0.3395699200000000,  0.0997483700000000,  0.2222287000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6604300800000000,  0.0997483700000000,  0.7777713000000001 ]
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- symbol: O  # 43
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  coordinates: [  0.4006579000000000,  0.3852152200000000,  0.1904478000000000 ]
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- symbol: O  # 49
  coordinates: [  0.0993421000000000,  0.1147847800000000,  0.8095522000000001 ]
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- symbol: O  # 50
  coordinates: [  0.9056529600000000,  0.2718323100000000,  0.7121468600000000 ]
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- symbol: O  # 51
  coordinates: [  0.0943470400000000,  0.2718323100000000,  0.2878531400000000 ]
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  coordinates: [  0.0943470400000000,  0.7281676900000000,  0.2878531400000000 ]
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  coordinates: [  0.9056529600000000,  0.7281676900000000,  0.7121468600000000 ]
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  coordinates: [  0.0993421000000000,  0.8852152200000000,  0.8095522000000001 ]
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  coordinates: [  0.1604300800000000,  0.4002516300000000,  0.7777713000000001 ]
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- symbol: O  # 56
  coordinates: [  0.8395699200000000,  0.4002516300000000,  0.2222287000000000 ]
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- symbol: O  # 57
  coordinates: [  0.8395699200000000,  0.5997483700000000,  0.2222287000000000 ]
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  coordinates: [  0.1604300800000000,  0.5997483700000000,  0.7777713000000001 ]
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  coordinates: [  0.9008424700000000,  0.5000000000000000,  0.7129782300000000 ]
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  coordinates: [  0.0991575300000000,  0.5000000000000000,  0.2870217700000000 ]
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  coordinates: [  0.6573669100000000,  0.5000000000000000,  0.3854140700000000 ]
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- symbol: O  # 64
  coordinates: [  0.9006579000000000,  0.8852152200000000,  0.1904478000000000 ]
  mass: 15.999400
- symbol: Mg # 65
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  mass: 24.305000
- symbol: Mg # 66
  coordinates: [  0.5000000000000000,  0.8857472199999999,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 67
  coordinates: [  0.5000000000000000,  0.1142527800000000,  0.0000000000000000 ]
  mass: 24.305000
- symbol: Mg # 68
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: Mg # 69
  coordinates: [  0.0000000000000000,  0.3857472200000000,  0.0000000000000000 ]
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- symbol: Mg # 70
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- symbol: P  # 74
  coordinates: [  0.8135443300000000,  0.5000000000000000,  0.3841126700000000 ]
  mass: 30.973762
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

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