Materials id 21713 / K2In3CuSe6 / C2/c (15)

Phonon band structure

../../_images/mp-21713-band.png

Phonon DOS

../../_images/mp-21713-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-21713-tprops.png

POSCAR.yaml

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

lattice:
- [    11.4490359399999999,     0.0000000000000000,    -0.0292915900000000 ] # a
- [     0.0000000000000000,    11.4533169800000003,     0.0000000000000000 ] # b
- [    -2.8926751300000002,     0.0000000000000000,    21.2316718299999998 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5609390100000000,  0.8321171200000000,  0.5810223900000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.4390609900000000,  0.8321171200000000,  0.9189776100000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.4390609900000000,  0.1678828800000000,  0.4189776100000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.5609390100000000,  0.1678828800000000,  0.0810223900000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.8521567200000000,  0.0413713000000000,  0.5809430200000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.1478432800000000,  0.0413713000000000,  0.9190569800000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.1478432800000000,  0.9586287000000000,  0.4190569800000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.8521567200000000,  0.9586287000000000,  0.0809430200000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.0609390100000000,  0.3321171200000000,  0.5810223900000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.9390609900000000,  0.3321171200000000,  0.9189776100000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.9390609900000000,  0.6678828800000000,  0.4189776100000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.0609390100000000,  0.6678828800000000,  0.0810223900000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.3521567200000000,  0.5413713000000000,  0.5809430200000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.6478432800000000,  0.5413713000000000,  0.9190569800000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.6478432800000000,  0.4586287000000000,  0.4190569800000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.3521567200000000,  0.4586287000000000,  0.0809430200000000 ]
  mass: 39.098300
- symbol: Cu # 17
  coordinates: [  0.2499272100000000,  0.1867043100000000,  0.7499892200000000 ]
  mass: 63.546000
- symbol: Cu # 18
  coordinates: [  0.7500727900000000,  0.1867043100000000,  0.7500107800000000 ]
  mass: 63.546000
- symbol: Cu # 19
  coordinates: [  0.7500727900000000,  0.8132956900000000,  0.2500107800000000 ]
  mass: 63.546000
- symbol: Cu # 20
  coordinates: [  0.2499272100000000,  0.8132956900000000,  0.2499892200000000 ]
  mass: 63.546000
- symbol: Cu # 21
  coordinates: [  0.7499272100000000,  0.6867043100000000,  0.7499892200000000 ]
  mass: 63.546000
- symbol: Cu # 22
  coordinates: [  0.2500727900000000,  0.6867043100000000,  0.7500107800000000 ]
  mass: 63.546000
- symbol: Cu # 23
  coordinates: [  0.2500727900000000,  0.3132956900000000,  0.2500107800000000 ]
  mass: 63.546000
- symbol: Cu # 24
  coordinates: [  0.7499272100000000,  0.3132956900000000,  0.2499892200000000 ]
  mass: 63.546000
- symbol: Se # 25
  coordinates: [  0.1038292200000000,  0.9194984899999999,  0.1801985300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.8961707799999999,  0.9194984899999999,  0.3198014700000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.8961707799999999,  0.0805015100000000,  0.8198014700000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.1038292200000000,  0.0805015100000000,  0.6801985300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.3605511300000000,  0.2072669300000000,  0.1802942700000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.6394488699999999,  0.2072669300000000,  0.3197057300000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.6394488699999999,  0.7927330700000000,  0.8197057300000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.3605511300000000,  0.7927330700000000,  0.6802942700000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.6625263500000000,  0.6851470300000000,  0.3187565200000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.3374736500000000,  0.6851470300000000,  0.1812434800000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.3374736500000000,  0.3148529700000000,  0.6812434800000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.6625263500000000,  0.3148529700000000,  0.8187565200000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.5570509200000000,  0.6749618500000000,  0.0412296500000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.4429490800000000,  0.6749618500000000,  0.4587703500000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.4429490800000000,  0.3250381500000000,  0.9587703500000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.5570509200000000,  0.3250381500000000,  0.5412296500000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.3731837400000000,  0.9410070400000000,  0.3188337500000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.6268162600000000,  0.9410070400000000,  0.1811662500000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.6268162600000000,  0.0589929600000000,  0.6811662500000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.3731837400000000,  0.0589929600000000,  0.8188337500000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.3352248100000000,  0.9516008900000000,  0.0412302300000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.6647751900000000,  0.9516008900000000,  0.4587697700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.6647751900000000,  0.0483991100000000,  0.9587697700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.3352248100000000,  0.0483991100000000,  0.5412302300000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.6038292200000001,  0.4194984900000000,  0.1801985300000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.3961707800000000,  0.4194984900000000,  0.3198014700000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.3961707800000000,  0.5805015100000001,  0.8198014700000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.6038292200000001,  0.5805015100000001,  0.6801985300000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.8605511300000001,  0.7072669300000000,  0.1802942700000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.1394488700000000,  0.7072669300000000,  0.3197057300000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.1394488700000000,  0.2927330700000000,  0.8197057300000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.8605511300000001,  0.2927330700000000,  0.6802942700000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.1625263500000000,  0.1851470300000000,  0.3187565200000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.8374736500000000,  0.1851470300000000,  0.1812434800000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.8374736500000000,  0.8148529700000000,  0.6812434800000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.1625263500000000,  0.8148529700000000,  0.8187565200000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.0570509200000000,  0.1749618500000000,  0.0412296500000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.9429490800000000,  0.1749618500000000,  0.4587703500000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.9429490800000000,  0.8250381500000000,  0.9587703500000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.0570509200000000,  0.8250381500000000,  0.5412296500000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.8731837400000000,  0.4410070400000000,  0.3188337500000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.1268162600000000,  0.4410070400000000,  0.1811662500000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.1268162600000000,  0.5589929600000000,  0.6811662500000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.8731837400000000,  0.5589929600000000,  0.8188337500000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.8352248100000000,  0.4516008900000000,  0.0412302300000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.1647751900000000,  0.4516008900000000,  0.4587697700000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.1647751900000000,  0.5483991100000000,  0.9587697700000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.8352248100000000,  0.5483991100000000,  0.5412302300000000 ]
  mass: 78.960000
- symbol: In # 73
  coordinates: [  0.2156951400000000,  0.9364241500000000,  0.6164582300000000 ]
  mass: 114.818000
- symbol: In # 74
  coordinates: [  0.7843048600000000,  0.9364241500000000,  0.8835417700000000 ]
  mass: 114.818000
- symbol: In # 75
  coordinates: [  0.7843048600000000,  0.0635758500000000,  0.3835417700000000 ]
  mass: 114.818000
- symbol: In # 76
  coordinates: [  0.2156951400000000,  0.0635758500000000,  0.1164582300000000 ]
  mass: 114.818000
- symbol: In # 77
  coordinates: [  0.5345261600000000,  0.1868580300000000,  0.8828660500000000 ]
  mass: 114.818000
- symbol: In # 78
  coordinates: [  0.4654738400000000,  0.1868580300000000,  0.6171339500000000 ]
  mass: 114.818000
- symbol: In # 79
  coordinates: [  0.4654738400000000,  0.8131419700000000,  0.1171339500000000 ]
  mass: 114.818000
- symbol: In # 80
  coordinates: [  0.5345261600000000,  0.8131419700000000,  0.3828660500000000 ]
  mass: 114.818000
- symbol: In # 81
  coordinates: [  0.5000000000000000,  0.9376704500000000,  0.7500000000000000 ]
  mass: 114.818000
- symbol: In # 82
  coordinates: [  0.5000000000000000,  0.0623295500000000,  0.2500000000000000 ]
  mass: 114.818000
- symbol: In # 83
  coordinates: [  0.5000000000000000,  0.4360418900000000,  0.7500000000000000 ]
  mass: 114.818000
- symbol: In # 84
  coordinates: [  0.5000000000000000,  0.5639581100000000,  0.2500000000000000 ]
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- symbol: In # 85
  coordinates: [  0.7156951400000000,  0.4364241500000000,  0.6164582300000000 ]
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- symbol: In # 86
  coordinates: [  0.2843048600000000,  0.4364241500000000,  0.8835417700000000 ]
  mass: 114.818000
- symbol: In # 87
  coordinates: [  0.2843048600000000,  0.5635758500000000,  0.3835417700000000 ]
  mass: 114.818000
- symbol: In # 88
  coordinates: [  0.7156951400000000,  0.5635758500000000,  0.1164582300000000 ]
  mass: 114.818000
- symbol: In # 89
  coordinates: [  0.0345261600000000,  0.6868580300000000,  0.8828660500000000 ]
  mass: 114.818000
- symbol: In # 90
  coordinates: [  0.9654738400000000,  0.6868580300000000,  0.6171339500000000 ]
  mass: 114.818000
- symbol: In # 91
  coordinates: [  0.9654738400000000,  0.3131419700000000,  0.1171339500000000 ]
  mass: 114.818000
- symbol: In # 92
  coordinates: [  0.0345261600000000,  0.3131419700000000,  0.3828660500000000 ]
  mass: 114.818000
- symbol: In # 93
  coordinates: [  0.0000000000000000,  0.4376704500000000,  0.7500000000000000 ]
  mass: 114.818000
- symbol: In # 94
  coordinates: [  0.0000000000000000,  0.5623295500000000,  0.2500000000000000 ]
  mass: 114.818000
- symbol: In # 95
  coordinates: [  0.0000000000000000,  0.9360418900000000,  0.7500000000000000 ]
  mass: 114.818000
- symbol: In # 96
  coordinates: [  0.0000000000000000,  0.0639581100000000,  0.2500000000000000 ]
  mass: 114.818000
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

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