Materials id 560121 / H5CNO3 / Pccn (56)

Phonon band structure

../../_images/mp-560121-band.png

Phonon DOS

../../_images/mp-560121-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560121-tprops.png

POSCAR.yaml

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

lattice:
- [     7.1448489600000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.6679870700000006,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     8.5961140300000007 ] # c
points:
- symbol: H  # 1
  coordinates: [  0.6243169800000000,  0.4653617700000000,  0.3641883100000000 ]
  mass: 1.007940
- symbol: H  # 2
  coordinates: [  0.8756830200000000,  0.4653617700000000,  0.8641883100000000 ]
  mass: 1.007940
- symbol: H  # 3
  coordinates: [  0.6616503500000001,  0.0625095400000000,  0.4433622000000000 ]
  mass: 1.007940
- symbol: H  # 4
  coordinates: [  0.0146675100000000,  0.7600401600000000,  0.3885820700000000 ]
  mass: 1.007940
- symbol: H  # 5
  coordinates: [  0.6243169800000000,  0.0346382300000000,  0.8641883100000000 ]
  mass: 1.007940
- symbol: H  # 6
  coordinates: [  0.7004190100000000,  0.9367387000000000,  0.0047887200000000 ]
  mass: 1.007940
- symbol: H  # 7
  coordinates: [  0.0146675100000000,  0.7399598400000000,  0.8885820700000000 ]
  mass: 1.007940
- symbol: H  # 8
  coordinates: [  0.3072466100000000,  0.0651810800000000,  0.6738742000000000 ]
  mass: 1.007940
- symbol: H  # 9
  coordinates: [  0.8072466100000000,  0.5651810800000000,  0.3261258000000000 ]
  mass: 1.007940
- symbol: H  # 10
  coordinates: [  0.6927533900000000,  0.5651810800000000,  0.8261258000000000 ]
  mass: 1.007940
- symbol: H  # 11
  coordinates: [  0.1616503500000000,  0.9374904600000000,  0.0566378000000000 ]
  mass: 1.007940
- symbol: H  # 12
  coordinates: [  0.1243169800000000,  0.5346382300000000,  0.1358116900000000 ]
  mass: 1.007940
- symbol: H  # 13
  coordinates: [  0.7004190100000000,  0.5632613000000000,  0.5047887200000000 ]
  mass: 1.007940
- symbol: H  # 14
  coordinates: [  0.3072466100000000,  0.4348189200000000,  0.1738742000000000 ]
  mass: 1.007940
- symbol: H  # 15
  coordinates: [  0.8072466100000000,  0.9348189200000000,  0.8261258000000000 ]
  mass: 1.007940
- symbol: H  # 16
  coordinates: [  0.1927533900000000,  0.4348189200000000,  0.6738742000000000 ]
  mass: 1.007940
- symbol: H  # 17
  coordinates: [  0.8383496499999999,  0.0625095400000000,  0.9433622000000000 ]
  mass: 1.007940
- symbol: H  # 18
  coordinates: [  0.2004190100000000,  0.0632613000000000,  0.4952112800000000 ]
  mass: 1.007940
- symbol: H  # 19
  coordinates: [  0.8756830200000000,  0.0346382300000000,  0.3641883100000000 ]
  mass: 1.007940
- symbol: H  # 20
  coordinates: [  0.2004190100000000,  0.4367387000000000,  0.9952112800000000 ]
  mass: 1.007940
- symbol: H  # 21
  coordinates: [  0.7995809900000000,  0.9367387000000000,  0.5047887200000000 ]
  mass: 1.007940
- symbol: H  # 22
  coordinates: [  0.3383496500000000,  0.5625095400000000,  0.0566378000000000 ]
  mass: 1.007940
- symbol: H  # 23
  coordinates: [  0.9853324900000000,  0.2399598400000000,  0.6114179300000000 ]
  mass: 1.007940
- symbol: H  # 24
  coordinates: [  0.1927533900000000,  0.0651810800000000,  0.1738742000000000 ]
  mass: 1.007940
- symbol: H  # 25
  coordinates: [  0.6927533900000000,  0.9348189200000000,  0.3261258000000000 ]
  mass: 1.007940
- symbol: H  # 26
  coordinates: [  0.3756830200000000,  0.5346382300000000,  0.6358116900000000 ]
  mass: 1.007940
- symbol: H  # 27
  coordinates: [  0.2995809900000000,  0.0632613000000000,  0.9952112800000000 ]
  mass: 1.007940
- symbol: H  # 28
  coordinates: [  0.8383496499999999,  0.4374904600000000,  0.4433622000000000 ]
  mass: 1.007940
- symbol: H  # 29
  coordinates: [  0.3756830200000000,  0.9653617700000000,  0.1358116900000000 ]
  mass: 1.007940
- symbol: H  # 30
  coordinates: [  0.2995809900000000,  0.4367387000000000,  0.4952112800000000 ]
  mass: 1.007940
- symbol: H  # 31
  coordinates: [  0.3383496500000000,  0.9374904600000000,  0.5566378000000000 ]
  mass: 1.007940
- symbol: H  # 32
  coordinates: [  0.5146675100000000,  0.2399598400000000,  0.1114179300000000 ]
  mass: 1.007940
- symbol: H  # 33
  coordinates: [  0.9853324900000000,  0.2600401600000000,  0.1114179300000000 ]
  mass: 1.007940
- symbol: H  # 34
  coordinates: [  0.7995809900000000,  0.5632613000000000,  0.0047887200000000 ]
  mass: 1.007940
- symbol: H  # 35
  coordinates: [  0.4853324900000000,  0.7600401600000000,  0.8885820700000000 ]
  mass: 1.007940
- symbol: H  # 36
  coordinates: [  0.1616503500000000,  0.5625095400000000,  0.5566378000000000 ]
  mass: 1.007940
- symbol: H  # 37
  coordinates: [  0.4853324900000000,  0.7399598400000000,  0.3885820700000000 ]
  mass: 1.007940
- symbol: H  # 38
  coordinates: [  0.1243169800000000,  0.9653617700000000,  0.6358116900000000 ]
  mass: 1.007940
- symbol: H  # 39
  coordinates: [  0.6616503500000001,  0.4374904600000000,  0.9433622000000000 ]
  mass: 1.007940
- symbol: H  # 40
  coordinates: [  0.5146675100000000,  0.2600401600000000,  0.6114179300000000 ]
  mass: 1.007940
- symbol: C  # 41
  coordinates: [  0.4854127900000000,  0.2519967300000000,  0.8414774300000000 ]
  mass: 12.010700
- symbol: C  # 42
  coordinates: [  0.5145872100000000,  0.7519967300000000,  0.6585225700000000 ]
  mass: 12.010700
- symbol: C  # 43
  coordinates: [  0.9854127900000000,  0.7519967300000000,  0.1585225700000000 ]
  mass: 12.010700
- symbol: C  # 44
  coordinates: [  0.4854127900000000,  0.2480032700000000,  0.3414774300000000 ]
  mass: 12.010700
- symbol: C  # 45
  coordinates: [  0.9854127900000000,  0.7480032700000000,  0.6585225700000000 ]
  mass: 12.010700
- symbol: C  # 46
  coordinates: [  0.0145872100000000,  0.2519967300000000,  0.3414774300000000 ]
  mass: 12.010700
- symbol: C  # 47
  coordinates: [  0.0145872100000000,  0.2480032700000000,  0.8414774300000000 ]
  mass: 12.010700
- symbol: C  # 48
  coordinates: [  0.5145872100000000,  0.7480032700000000,  0.1585225700000000 ]
  mass: 12.010700
- symbol: N  # 49
  coordinates: [  0.7430671100000000,  0.9917050500000000,  0.9102836399999999 ]
  mass: 14.006700
- symbol: N  # 50
  coordinates: [  0.7430671100000000,  0.5082949500000000,  0.4102836400000000 ]
  mass: 14.006700
- symbol: N  # 51
  coordinates: [  0.2430671100000000,  0.4917050500000000,  0.0897163600000000 ]
  mass: 14.006700
- symbol: N  # 52
  coordinates: [  0.7569328900000000,  0.9917050500000000,  0.4102836400000000 ]
  mass: 14.006700
- symbol: N  # 53
  coordinates: [  0.2430671100000000,  0.0082949500000000,  0.5897163600000001 ]
  mass: 14.006700
- symbol: N  # 54
  coordinates: [  0.2569328900000000,  0.4917050500000000,  0.5897163600000001 ]
  mass: 14.006700
- symbol: N  # 55
  coordinates: [  0.7569328900000000,  0.5082949500000000,  0.9102836399999999 ]
  mass: 14.006700
- symbol: N  # 56
  coordinates: [  0.2569328900000000,  0.0082949500000000,  0.0897163600000000 ]
  mass: 14.006700
- symbol: O  # 57
  coordinates: [  0.9716472600000000,  0.3151118600000000,  0.2139124300000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.4854301100000000,  0.8101513299999999,  0.5301938100000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5283527400000000,  0.1848881400000000,  0.2139124300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.9219635400000000,  0.8598476100000000,  0.6667058500000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.4219635400000000,  0.3598476100000000,  0.3332941500000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0283527400000000,  0.6848881400000000,  0.7860875700000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.5780364600000000,  0.6401523900000000,  0.6667058500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.0145698900000000,  0.8101513299999999,  0.0301938100000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.0780364600000000,  0.3598476100000000,  0.8332941500000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.4219635400000000,  0.1401523900000000,  0.8332941500000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.9716472600000000,  0.1848881400000000,  0.7139124300000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.5145698900000000,  0.3101513300000000,  0.9698061900000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.0283527400000000,  0.8151118600000000,  0.2860875700000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.9219635400000000,  0.6401523900000000,  0.1667058500000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.4716472600000000,  0.8151118600000000,  0.7860875700000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.5780364600000000,  0.8598476100000000,  0.1667058500000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.4854301100000000,  0.6898486700000001,  0.0301938100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.4716472600000000,  0.6848881400000000,  0.2860875700000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.9854301100000000,  0.1898486700000000,  0.9698061900000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.9854301100000000,  0.3101513300000000,  0.4698061900000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.5145698900000000,  0.1898486700000000,  0.4698061900000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.0780364600000000,  0.1401523900000000,  0.3332941500000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.5283527400000000,  0.3151118600000000,  0.7139124300000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.0145698900000000,  0.6898486700000001,  0.5301938100000000 ]
  mass: 15.999400
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

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