Materials id 16964 / SiO2 / Cmc2_1 (36)

Phonon band structure

../../_images/mp-16964-band.png

Phonon DOS

../../_images/mp-16964-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16964-tprops.png

POSCAR.yaml

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

lattice:
- [    13.9988891300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    17.5967384100000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.0867004400000004 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7285173000000000,  0.8788153399999999,  0.5210595000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2714827000000000,  0.1211846600000000,  0.0210595000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.2714827000000000,  0.8788153399999999,  0.5210595000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7285173000000000,  0.1211846600000000,  0.0210595000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.0930555500000000,  0.0702552800000000,  0.0587117200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9069444500000000,  0.9297447200000000,  0.5587117200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9069444500000000,  0.0702552800000000,  0.0587117200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.0930555500000000,  0.9297447200000000,  0.5587117200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0000000000000000,  0.1942161300000000,  0.9094089400000001 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.0000000000000000,  0.8057838700000000,  0.4094089400000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.0932793100000000,  0.2781426200000000,  0.5664310400000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9067206900000000,  0.7218573800000000,  0.0664310400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.0000000000000000,  0.8461783700000000,  0.9093856900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.0000000000000000,  0.1538216300000000,  0.4093856900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2286193700000000,  0.7424263900000000,  0.7139912200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.7713806300000000,  0.2575736100000000,  0.2139912200000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7713806300000000,  0.7424263900000000,  0.7139912200000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2286193700000000,  0.2575736100000000,  0.2139912200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2288355200000000,  0.9804623800000000,  0.8803448699999999 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.7711644800000000,  0.0195376200000000,  0.3803448700000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.7711644800000000,  0.9804623800000000,  0.8803448699999999 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.2288355200000000,  0.0195376200000000,  0.3803448700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0932793100000000,  0.7218573800000000,  0.0664310400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.9067206900000000,  0.2781426200000000,  0.5664310400000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2285173000000000,  0.3788153400000000,  0.5210595000000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.7714827000000000,  0.6211846600000001,  0.0210595000000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.7714827000000000,  0.3788153400000000,  0.5210595000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.2285173000000000,  0.6211846600000001,  0.0210595000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5930555500000000,  0.5702552800000000,  0.0587117200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4069444500000000,  0.4297447200000000,  0.5587117200000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4069444500000000,  0.5702552800000000,  0.0587117200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5930555500000000,  0.4297447200000000,  0.5587117200000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.5000000000000000,  0.6942161300000000,  0.9094089400000001 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.5000000000000000,  0.3057838700000000,  0.4094089400000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5932793100000000,  0.7781426200000000,  0.5664310400000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4067206900000000,  0.2218573800000000,  0.0664310400000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.5000000000000000,  0.3461783700000000,  0.9093856900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5000000000000000,  0.6538216300000000,  0.4093856900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.7286193700000000,  0.2424263900000000,  0.7139912200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.2713806300000000,  0.7575736100000000,  0.2139912200000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.2713806300000000,  0.2424263900000000,  0.7139912200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7286193700000000,  0.7575736100000000,  0.2139912200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7288355200000000,  0.4804623800000000,  0.8803448699999999 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2711644800000000,  0.5195376200000000,  0.3803448700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2711644800000000,  0.4804623800000000,  0.8803448699999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7288355200000000,  0.5195376200000000,  0.3803448700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.5932793100000000,  0.2218573800000000,  0.0664310400000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4067206900000000,  0.7781426200000000,  0.5664310400000000 ]
  mass: 15.999400
- symbol: Si # 49
  coordinates: [  0.2057277900000000,  0.2890096700000000,  0.5066499500000000 ]
  mass: 28.085500
- symbol: Si # 50
  coordinates: [  0.7942722100000000,  0.7109903300000000,  0.0066499500000000 ]
  mass: 28.085500
- symbol: Si # 51
  coordinates: [  0.7942722100000000,  0.2890096700000000,  0.5066499500000000 ]
  mass: 28.085500
- symbol: Si # 52
  coordinates: [  0.2057277900000000,  0.7109903300000000,  0.0066499500000000 ]
  mass: 28.085500
- symbol: Si # 53
  coordinates: [  0.2051397100000000,  0.0484745800000000,  0.0851487300000000 ]
  mass: 28.085500
- symbol: Si # 54
  coordinates: [  0.7948602900000000,  0.9515254200000000,  0.5851487300000000 ]
  mass: 28.085500
- symbol: Si # 55
  coordinates: [  0.7948602900000000,  0.0484745800000000,  0.0851487300000000 ]
  mass: 28.085500
- symbol: Si # 56
  coordinates: [  0.2051397100000000,  0.9515254200000000,  0.5851487300000000 ]
  mass: 28.085500
- symbol: Si # 57
  coordinates: [  0.0000000000000000,  0.2257259200000000,  0.6100339600000000 ]
  mass: 28.085500
- symbol: Si # 58
  coordinates: [  0.0000000000000000,  0.7742740800000000,  0.1100339600000000 ]
  mass: 28.085500
- symbol: Si # 59
  coordinates: [  0.0000000000000000,  0.1224733600000000,  0.1092973200000000 ]
  mass: 28.085500
- symbol: Si # 60
  coordinates: [  0.0000000000000000,  0.8775266400000000,  0.6092973200000000 ]
  mass: 28.085500
- symbol: Si # 61
  coordinates: [  0.7057277900000000,  0.7890096700000000,  0.5066499500000000 ]
  mass: 28.085500
- symbol: Si # 62
  coordinates: [  0.2942722100000000,  0.2109903300000000,  0.0066499500000000 ]
  mass: 28.085500
- symbol: Si # 63
  coordinates: [  0.2942722100000000,  0.7890096700000000,  0.5066499500000000 ]
  mass: 28.085500
- symbol: Si # 64
  coordinates: [  0.7057277900000000,  0.2109903300000000,  0.0066499500000000 ]
  mass: 28.085500
- symbol: Si # 65
  coordinates: [  0.7051397100000000,  0.5484745800000000,  0.0851487300000000 ]
  mass: 28.085500
- symbol: Si # 66
  coordinates: [  0.2948602900000000,  0.4515254200000000,  0.5851487300000000 ]
  mass: 28.085500
- symbol: Si # 67
  coordinates: [  0.2948602900000000,  0.5484745800000000,  0.0851487300000000 ]
  mass: 28.085500
- symbol: Si # 68
  coordinates: [  0.7051397100000000,  0.4515254200000000,  0.5851487300000000 ]
  mass: 28.085500
- symbol: Si # 69
  coordinates: [  0.5000000000000000,  0.7257259200000000,  0.6100339600000000 ]
  mass: 28.085500
- symbol: Si # 70
  coordinates: [  0.5000000000000000,  0.2742740800000000,  0.1100339600000000 ]
  mass: 28.085500
- symbol: Si # 71
  coordinates: [  0.5000000000000000,  0.6224733600000000,  0.1092973200000000 ]
  mass: 28.085500
- symbol: Si # 72
  coordinates: [  0.5000000000000000,  0.3775266400000000,  0.6092973200000000 ]
  mass: 28.085500
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