Materials id 23852 / Na3H5(CO4)2 / C2/c (15)

Phonon band structure

../../_images/mp-23852-band.png

Phonon DOS

../../_images/mp-23852-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-23852-tprops.png

POSCAR.yaml

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

lattice:
- [    19.8895227599999984,     0.0000000000000000,    -0.1418613100000000 ] # a
- [     0.0000000000000000,     3.5095546500000001,     0.0000000000000000 ] # b
- [    -3.0146729799999998,     0.0000000000000000,     9.9305373299999999 ] # c
points:
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  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.2370787300000000,  0.7604520100000000,  0.1348844500000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.2370787300000000,  0.2395479900000000,  0.6348844500000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.2629212700000000,  0.7395479900000000,  0.8651155500000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.3079587000000000,  0.9162645100000000,  0.2419801200000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.1920413000000000,  0.4162645100000000,  0.2580198800000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.3079587000000000,  0.0837354900000000,  0.7419801200000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.1920413000000000,  0.5837354900000000,  0.7580198800000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.7629212700000000,  0.7604520100000000,  0.3651155500000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.7370787300000000,  0.2604520100000000,  0.1348844500000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7370787300000000,  0.7395479900000000,  0.6348844500000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.7629212700000000,  0.2395479900000000,  0.8651155500000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8079587000000000,  0.4162645100000000,  0.2419801200000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.6920413000000000,  0.9162645100000000,  0.2580198800000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.8079587000000000,  0.5837354900000000,  0.7419801200000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.6920413000000000,  0.0837354900000000,  0.7580198800000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 1.007940
- symbol: C  # 21
  coordinates: [  0.4060575800000000,  0.2299305600000000,  0.3937753800000000 ]
  mass: 12.010700
- symbol: C  # 22
  coordinates: [  0.4060575800000000,  0.7700694400000000,  0.8937753800000000 ]
  mass: 12.010700
- symbol: C  # 23
  coordinates: [  0.0939424200000000,  0.2700694400000000,  0.6062246200000000 ]
  mass: 12.010700
- symbol: C  # 24
  coordinates: [  0.0939424200000000,  0.7299305600000000,  0.1062246200000000 ]
  mass: 12.010700
- symbol: C  # 25
  coordinates: [  0.9060575800000000,  0.7299305600000000,  0.3937753800000000 ]
  mass: 12.010700
- symbol: C  # 26
  coordinates: [  0.9060575800000000,  0.2700694400000000,  0.8937753800000000 ]
  mass: 12.010700
- symbol: C  # 27
  coordinates: [  0.5939424200000000,  0.7700694400000000,  0.6062246200000000 ]
  mass: 12.010700
- symbol: C  # 28
  coordinates: [  0.5939424200000000,  0.2299305600000000,  0.1062246200000000 ]
  mass: 12.010700
- symbol: O  # 29
  coordinates: [  0.0730051300000000,  0.2505480800000000,  0.7106443000000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.0547328000000000,  0.1308925300000000,  0.4895559000000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0547328000000000,  0.8691074700000000,  0.9895559000000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.4452672000000000,  0.3691074700000000,  0.5104441000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4269948700000000,  0.7505480800000000,  0.7893557000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3466439300000000,  0.9208038900000000,  0.8932322499999999 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0730051300000000,  0.7494519200000000,  0.2106443000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4269948700000000,  0.2494519200000000,  0.2893557000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.2859694600000000,  0.1557446200000000,  0.6439169200000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2140305400000000,  0.6557446200000000,  0.8560830800000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.2140305400000000,  0.3442553800000000,  0.3560830800000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2859694600000000,  0.8442553800000000,  0.1439169200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1533560700000000,  0.5791961100000000,  0.1067677500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1533560700000000,  0.4208038900000000,  0.6067677500000001 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4452672000000000,  0.6308925300000000,  0.0104441000000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.3466439300000000,  0.0791961100000000,  0.3932322500000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5730051300000000,  0.7505480800000000,  0.7106443000000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5547328000000000,  0.6308925300000000,  0.4895559000000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5547328000000000,  0.3691074700000000,  0.9895559000000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.9452672000000000,  0.8691074700000000,  0.5104441000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9269948700000000,  0.2505480800000000,  0.7893557000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.8466439300000000,  0.4208038900000000,  0.8932322499999999 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.5730051300000000,  0.2494519200000000,  0.2106443000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9269948700000000,  0.7494519200000000,  0.2893557000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7859694600000000,  0.6557446200000000,  0.6439169200000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.7140305400000000,  0.1557446200000000,  0.8560830800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.7140305400000000,  0.8442553800000000,  0.3560830800000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.7859694600000000,  0.3442553800000000,  0.1439169200000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.6533560700000000,  0.0791961100000000,  0.1067677500000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.6533560700000000,  0.9208038900000000,  0.6067677500000001 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.9452672000000000,  0.1308925300000000,  0.0104441000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.8466439300000000,  0.5791961100000000,  0.3932322500000000 ]
  mass: 15.999400
- symbol: Na # 61
  coordinates: [  0.3447885800000000,  0.3437640400000000,  0.0712748700000000 ]
  mass: 22.989769
- symbol: Na # 62
  coordinates: [  0.1552114200000000,  0.8437640400000000,  0.4287251300000000 ]
  mass: 22.989769
- symbol: Na # 63
  coordinates: [  0.1552114200000000,  0.1562359600000000,  0.9287251300000000 ]
  mass: 22.989769
- symbol: Na # 64
  coordinates: [  0.3447885800000000,  0.6562359600000000,  0.5712748700000000 ]
  mass: 22.989769
- symbol: Na # 65
  coordinates: [  0.5000000000000000,  0.7542851400000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 66
  coordinates: [  0.5000000000000000,  0.2457148600000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 67
  coordinates: [  0.8447885800000000,  0.8437640400000000,  0.0712748700000000 ]
  mass: 22.989769
- symbol: Na # 68
  coordinates: [  0.6552114200000000,  0.3437640400000000,  0.4287251300000000 ]
  mass: 22.989769
- symbol: Na # 69
  coordinates: [  0.6552114200000000,  0.6562359600000000,  0.9287251300000000 ]
  mass: 22.989769
- symbol: Na # 70
  coordinates: [  0.8447885800000000,  0.1562359600000000,  0.5712748700000000 ]
  mass: 22.989769
- symbol: Na # 71
  coordinates: [  0.0000000000000000,  0.2542851400000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 72
  coordinates: [  0.0000000000000000,  0.7457148600000000,  0.7500000000000000 ]
  mass: 22.989769
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

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