Materials id 541060 / K2(ReSe2)3 / C2/c (15)

Phonon band structure

../../_images/mp-541060-band.png

Phonon DOS

../../_images/mp-541060-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-541060-tprops.png

POSCAR.yaml

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

lattice:
- [    17.1957628699999994,     0.0000000000000000,     0.0285471000000000 ] # a
- [     0.0000000000000000,    10.0338127700000008,     0.0000000000000000 ] # b
- [    -0.3146050000000000,     0.0000000000000000,    12.2719995100000006 ] # c
points:
- symbol: Re # 1
  coordinates: [  0.8409854500000000,  0.1543756000000000,  0.0264678500000000 ]
  mass: 186.207000
- symbol: Re # 2
  coordinates: [  0.1590145500000000,  0.1543756000000000,  0.4735321500000000 ]
  mass: 186.207000
- symbol: Re # 3
  coordinates: [  0.1590145500000000,  0.8456244000000001,  0.9735321500000000 ]
  mass: 186.207000
- symbol: Re # 4
  coordinates: [  0.8409854500000000,  0.8456244000000001,  0.5264678500000000 ]
  mass: 186.207000
- symbol: Re # 5
  coordinates: [  0.7077234300000000,  0.1787556200000000,  0.1268182600000000 ]
  mass: 186.207000
- symbol: Re # 6
  coordinates: [  0.2922765700000000,  0.1787556200000000,  0.3731817400000000 ]
  mass: 186.207000
- symbol: Re # 7
  coordinates: [  0.2922765700000000,  0.8212443800000000,  0.8731817400000000 ]
  mass: 186.207000
- symbol: Re # 8
  coordinates: [  0.7077234300000000,  0.8212443800000000,  0.6268182600000000 ]
  mass: 186.207000
- symbol: Re # 9
  coordinates: [  0.2908950000000000,  0.8928381600000000,  0.0816805300000000 ]
  mass: 186.207000
- symbol: Re # 10
  coordinates: [  0.7091050000000000,  0.8928381600000000,  0.4183194700000000 ]
  mass: 186.207000
- symbol: Re # 11
  coordinates: [  0.7091050000000000,  0.1071618400000000,  0.9183194700000000 ]
  mass: 186.207000
- symbol: Re # 12
  coordinates: [  0.2908950000000000,  0.1071618400000000,  0.5816805300000000 ]
  mass: 186.207000
- symbol: Re # 13
  coordinates: [  0.3409854500000000,  0.6543755999999999,  0.0264678500000000 ]
  mass: 186.207000
- symbol: Re # 14
  coordinates: [  0.6590145500000000,  0.6543755999999999,  0.4735321500000000 ]
  mass: 186.207000
- symbol: Re # 15
  coordinates: [  0.6590145500000000,  0.3456244000000000,  0.9735321500000000 ]
  mass: 186.207000
- symbol: Re # 16
  coordinates: [  0.3409854500000000,  0.3456244000000000,  0.5264678500000000 ]
  mass: 186.207000
- symbol: Re # 17
  coordinates: [  0.2077234300000000,  0.6787556200000000,  0.1268182600000000 ]
  mass: 186.207000
- symbol: Re # 18
  coordinates: [  0.7922765700000000,  0.6787556200000000,  0.3731817400000000 ]
  mass: 186.207000
- symbol: Re # 19
  coordinates: [  0.7922765700000000,  0.3212443800000000,  0.8731817400000000 ]
  mass: 186.207000
- symbol: Re # 20
  coordinates: [  0.2077234300000000,  0.3212443800000000,  0.6268182600000000 ]
  mass: 186.207000
- symbol: Re # 21
  coordinates: [  0.7908950000000000,  0.3928381600000000,  0.0816805300000000 ]
  mass: 186.207000
- symbol: Re # 22
  coordinates: [  0.2091050000000000,  0.3928381600000000,  0.4183194700000000 ]
  mass: 186.207000
- symbol: Re # 23
  coordinates: [  0.2091050000000000,  0.6071618400000000,  0.9183194700000000 ]
  mass: 186.207000
- symbol: Re # 24
  coordinates: [  0.7908950000000000,  0.6071618400000000,  0.5816805300000000 ]
  mass: 186.207000
- symbol: K  # 25
  coordinates: [  0.5000000000000000,  0.8928594300000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 26
  coordinates: [  0.5000000000000000,  0.1071405700000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 27
  coordinates: [  0.5000000000000000,  0.2811210300000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 28
  coordinates: [  0.5000000000000000,  0.7188789700000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 29
  coordinates: [  0.6133816500000000,  0.2620763000000000,  0.5170908500000000 ]
  mass: 39.098300
- symbol: K  # 30
  coordinates: [  0.3866183500000000,  0.2620763000000000,  0.9829091500000000 ]
  mass: 39.098300
- symbol: K  # 31
  coordinates: [  0.3866183500000000,  0.7379237000000000,  0.4829091500000000 ]
  mass: 39.098300
- symbol: K  # 32
  coordinates: [  0.6133816500000000,  0.7379237000000000,  0.0170908500000000 ]
  mass: 39.098300
- symbol: K  # 33
  coordinates: [  0.0000000000000000,  0.3928594300000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.0000000000000000,  0.6071405700000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.0000000000000000,  0.7811210300000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.0000000000000000,  0.2188789700000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.1133816500000000,  0.7620763000000000,  0.5170908500000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.8866183500000000,  0.7620763000000000,  0.9829091500000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.8866183500000000,  0.2379237000000000,  0.4829091500000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.1133816500000000,  0.2379237000000000,  0.0170908500000000 ]
  mass: 39.098300
- symbol: Se # 41
  coordinates: [  0.8378076000000000,  0.0872915800000000,  0.8289042500000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.1621924000000000,  0.0872915800000000,  0.6710957500000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.1621924000000000,  0.9127084200000000,  0.1710957500000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.8378076000000000,  0.9127084200000000,  0.3289042500000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.2434151500000000,  0.9547714300000000,  0.4287015500000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.7565848500000000,  0.9547714300000000,  0.0712984500000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.7565848500000000,  0.0452285700000000,  0.5712984500000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.2434151500000000,  0.0452285700000000,  0.9287015500000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.6649950800000000,  0.2758432200000000,  0.7766414400000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.3350049200000000,  0.2758432200000000,  0.7233585600000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.3350049200000000,  0.7241567800000001,  0.2233585600000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.6649950800000000,  0.7241567800000001,  0.2766414400000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.5823179000000001,  0.1353331800000000,  0.0189416900000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.4176821000000000,  0.1353331800000000,  0.4810583100000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.4176821000000000,  0.8646668199999999,  0.9810583100000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.5823179000000001,  0.8646668199999999,  0.5189416900000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.4682280000000000,  0.4648073200000000,  0.5830284900000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.5317720000000000,  0.4648073200000000,  0.9169715100000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.5317720000000000,  0.5351926800000000,  0.4169715100000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.4682280000000000,  0.5351926800000000,  0.0830284900000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.6467776200000001,  0.0872280800000000,  0.3046961500000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.3532223800000000,  0.0872280800000000,  0.1953038500000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.3532223800000000,  0.9127719200000000,  0.6953038499999999 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.6467776200000001,  0.9127719200000000,  0.8046961500000001 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.3378076000000000,  0.5872915800000000,  0.8289042500000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.6621924000000000,  0.5872915800000000,  0.6710957500000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.6621924000000000,  0.4127084200000000,  0.1710957500000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.3378076000000000,  0.4127084200000000,  0.3289042500000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.7434151500000000,  0.4547714300000000,  0.4287015500000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.2565848500000000,  0.4547714300000000,  0.0712984500000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.2565848500000000,  0.5452285700000000,  0.5712984500000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.7434151500000000,  0.5452285700000000,  0.9287015500000000 ]
  mass: 78.960000
- symbol: Se # 73
  coordinates: [  0.1649950800000000,  0.7758432199999999,  0.7766414400000000 ]
  mass: 78.960000
- symbol: Se # 74
  coordinates: [  0.8350049200000000,  0.7758432199999999,  0.7233585600000000 ]
  mass: 78.960000
- symbol: Se # 75
  coordinates: [  0.8350049200000000,  0.2241567800000000,  0.2233585600000000 ]
  mass: 78.960000
- symbol: Se # 76
  coordinates: [  0.1649950800000000,  0.2241567800000000,  0.2766414400000000 ]
  mass: 78.960000
- symbol: Se # 77
  coordinates: [  0.0823179000000000,  0.6353331800000001,  0.0189416900000000 ]
  mass: 78.960000
- symbol: Se # 78
  coordinates: [  0.9176820999999999,  0.6353331800000001,  0.4810583100000000 ]
  mass: 78.960000
- symbol: Se # 79
  coordinates: [  0.9176820999999999,  0.3646668200000000,  0.9810583100000000 ]
  mass: 78.960000
- symbol: Se # 80
  coordinates: [  0.0823179000000000,  0.3646668200000000,  0.5189416900000000 ]
  mass: 78.960000
- symbol: Se # 81
  coordinates: [  0.9682280000000000,  0.9648073200000000,  0.5830284900000000 ]
  mass: 78.960000
- symbol: Se # 82
  coordinates: [  0.0317720000000000,  0.9648073200000000,  0.9169715100000000 ]
  mass: 78.960000
- symbol: Se # 83
  coordinates: [  0.0317720000000000,  0.0351926800000000,  0.4169715100000000 ]
  mass: 78.960000
- symbol: Se # 84
  coordinates: [  0.9682280000000000,  0.0351926800000000,  0.0830284900000000 ]
  mass: 78.960000
- symbol: Se # 85
  coordinates: [  0.1467776200000000,  0.5872280800000000,  0.3046961500000000 ]
  mass: 78.960000
- symbol: Se # 86
  coordinates: [  0.8532223799999999,  0.5872280800000000,  0.1953038500000000 ]
  mass: 78.960000
- symbol: Se # 87
  coordinates: [  0.8532223799999999,  0.4127719200000000,  0.6953038499999999 ]
  mass: 78.960000
- symbol: Se # 88
  coordinates: [  0.1467776200000000,  0.4127719200000000,  0.8046961500000001 ]
  mass: 78.960000
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

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