Materials id 24229 / Na2CaH10C2O11 / C2/c (15)

Phonon band structure

../../_images/mp-24229-band.png

Phonon DOS

../../_images/mp-24229-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-24229-tprops.png

POSCAR.yaml

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

lattice:
- [    14.4240204999999992,     0.0000000000000000,     0.0072102300000000 ] # a
- [     0.0000000000000000,     7.5168480000000004,     0.0000000000000000 ] # b
- [    -6.7816821300000001,     0.0000000000000000,     8.8189397399999994 ] # c
points:
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  coordinates: [  0.8219707500000000,  0.5844237100000000,  0.7502091000000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.3219707500000000,  0.9155762900000000,  0.2502091000000000 ]
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- symbol: H  # 24
  coordinates: [  0.1780292500000000,  0.4155762900000000,  0.2497909000000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.7195863100000000,  0.0652370700000000,  0.9226187100000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.7804136900000000,  0.5652370700000000,  0.5773812900000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.1176246600000000,  0.6067267900000000,  0.0467441500000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.3823753400000000,  0.1067267900000000,  0.4532558500000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.8823753400000000,  0.3932732100000000,  0.9532558500000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.6176246600000000,  0.8932732100000000,  0.5467441500000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.1028400400000000,  0.8138859300000000,  0.0727620800000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.2195863100000000,  0.4347629300000000,  0.4226187100000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.8971599600000000,  0.1861140700000000,  0.9272379200000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.6028400400000000,  0.6861140700000000,  0.5727620800000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.5626518000000000,  0.9199048800000000,  0.7722292400000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.4373482000000000,  0.9199048800000000,  0.7277707600000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.4373482000000000,  0.0800951200000000,  0.2277707600000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.5626518000000000,  0.0800951200000000,  0.2722292400000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.2804136900000000,  0.9347629300000000,  0.0773812900000000 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.3971599600000000,  0.3138859300000000,  0.4272379200000000 ]
  mass: 1.007940
- symbol: C  # 41
  coordinates: [  0.1884887700000000,  0.0243621400000000,  0.8160351800000000 ]
  mass: 12.010700
- symbol: C  # 42
  coordinates: [  0.6884887700000000,  0.4756378600000000,  0.3160351800000000 ]
  mass: 12.010700
- symbol: C  # 43
  coordinates: [  0.3115112300000000,  0.5243621400000000,  0.6839648200000000 ]
  mass: 12.010700
- symbol: C  # 44
  coordinates: [  0.8115112300000000,  0.9756378600000000,  0.1839648200000000 ]
  mass: 12.010700
- symbol: C  # 45
  coordinates: [  0.6884887700000000,  0.5243621400000000,  0.8160351800000000 ]
  mass: 12.010700
- symbol: C  # 46
  coordinates: [  0.1884887700000000,  0.9756378600000000,  0.3160351800000000 ]
  mass: 12.010700
- symbol: C  # 47
  coordinates: [  0.8115112300000000,  0.0243621400000000,  0.6839648200000000 ]
  mass: 12.010700
- symbol: C  # 48
  coordinates: [  0.3115112300000000,  0.4756378600000000,  0.1839648200000000 ]
  mass: 12.010700
- symbol: O  # 49
  coordinates: [  0.1043205100000000,  0.0060144500000000,  0.6726911700000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.9336824600000000,  0.2858705600000000,  0.0025015000000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.9336824600000000,  0.7141294400000000,  0.5025015000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.0663175400000000,  0.7141294400000000,  0.9974985000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1494797000000000,  0.4072411400000000,  0.3140414400000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8505203000000000,  0.4072411400000000,  0.1859585600000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.8505203000000000,  0.5927588600000000,  0.6859585600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.1494797000000000,  0.5927588600000000,  0.8140414400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0663175400000000,  0.2858705600000000,  0.4974985000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.3956794900000000,  0.5060144500000000,  0.8273088300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8956794900000000,  0.9939855500000000,  0.3273088300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.6043205100000000,  0.4939855500000000,  0.1726911700000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2926426900000000,  0.0702289800000000,  0.8647670800000000 ]
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- symbol: O  # 62
  coordinates: [  0.2073573100000000,  0.5702289800000000,  0.6352329200000000 ]
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- symbol: O  # 63
  coordinates: [  0.7073573100000000,  0.9297710200000000,  0.1352329200000000 ]
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- symbol: O  # 64
  coordinates: [  0.7926426900000000,  0.4297710200000000,  0.3647670800000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8327076900000000,  0.9916535300000000,  0.5882664399999999 ]
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  coordinates: [  0.8327076900000000,  0.0083464700000000,  0.0882664400000000 ]
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  coordinates: [  0.1672923100000000,  0.9916535300000000,  0.9117335600000001 ]
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- symbol: O  # 70
  coordinates: [  0.1672923100000000,  0.0083464700000000,  0.4117335600000000 ]
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- symbol: O  # 71
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  coordinates: [  0.4336824600000000,  0.2141294400000000,  0.5025015000000000 ]
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- symbol: O  # 74
  coordinates: [  0.5663175400000000,  0.2141294400000000,  0.9974985000000000 ]
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- symbol: O  # 75
  coordinates: [  0.6494797000000000,  0.9072411400000000,  0.3140414400000000 ]
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- symbol: O  # 76
  coordinates: [  0.3505203000000000,  0.9072411400000000,  0.1859585600000000 ]
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- symbol: O  # 77
  coordinates: [  0.3505203000000000,  0.0927588600000000,  0.6859585600000000 ]
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- symbol: O  # 78
  coordinates: [  0.6494797000000000,  0.0927588600000000,  0.8140414400000000 ]
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- symbol: O  # 79
  coordinates: [  0.5663175400000000,  0.7858705600000000,  0.4974985000000000 ]
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- symbol: O  # 80
  coordinates: [  0.8956794900000000,  0.0060144500000000,  0.8273088300000000 ]
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- symbol: O  # 81
  coordinates: [  0.3956794900000000,  0.4939855500000000,  0.3273088300000000 ]
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  coordinates: [  0.1043205100000000,  0.9939855500000000,  0.1726911700000000 ]
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  coordinates: [  0.7926426900000000,  0.5702289800000000,  0.8647670800000000 ]
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  coordinates: [  0.7073573100000000,  0.0702289800000000,  0.6352329200000000 ]
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- symbol: O  # 85
  coordinates: [  0.2073573100000000,  0.4297710200000000,  0.1352329200000000 ]
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- symbol: O  # 86
  coordinates: [  0.2926426900000000,  0.9297710200000000,  0.3647670800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.3327076900000000,  0.4916535300000000,  0.5882664399999999 ]
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- symbol: O  # 88
  coordinates: [  0.5000000000000000,  0.8347230400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.3327076900000000,  0.5083464700000000,  0.0882664400000000 ]
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- symbol: O  # 90
  coordinates: [  0.6672923100000000,  0.4916535300000000,  0.9117335600000001 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.5000000000000000,  0.1652769600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.6672923100000000,  0.5083464700000000,  0.4117335600000000 ]
  mass: 15.999400
- symbol: Na # 93
  coordinates: [  0.0843966800000000,  0.8063223600000000,  0.4832266000000000 ]
  mass: 22.989769
- symbol: Na # 94
  coordinates: [  0.9156033200000000,  0.8063223600000000,  0.0167734000000000 ]
  mass: 22.989769
- symbol: Na # 95
  coordinates: [  0.9156033200000000,  0.1936776400000000,  0.5167734000000000 ]
  mass: 22.989769
- symbol: Na # 96
  coordinates: [  0.0843966800000000,  0.1936776400000000,  0.9832266000000000 ]
  mass: 22.989769
- symbol: Na # 97
  coordinates: [  0.5843966800000000,  0.3063223600000000,  0.4832266000000000 ]
  mass: 22.989769
- symbol: Na # 98
  coordinates: [  0.4156033200000000,  0.3063223600000000,  0.0167734000000000 ]
  mass: 22.989769
- symbol: Na # 99
  coordinates: [  0.4156033200000000,  0.6936776400000000,  0.5167734000000000 ]
  mass: 22.989769
- symbol: Na # 100
  coordinates: [  0.5843966800000000,  0.6936776400000000,  0.9832266000000000 ]
  mass: 22.989769
- symbol: Ca # 101
  coordinates: [  0.0000000000000000,  0.8050351800000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 102
  coordinates: [  0.0000000000000000,  0.1949648200000000,  0.2500000000000000 ]
  mass: 40.078000
- symbol: Ca # 103
  coordinates: [  0.5000000000000000,  0.3050351800000000,  0.7500000000000000 ]
  mass: 40.078000
- symbol: Ca # 104
  coordinates: [  0.5000000000000000,  0.6949648200000000,  0.2500000000000000 ]
  mass: 40.078000
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