Materials id 6115 / K2Zn2(SO4)3 / bdt

Phonon band structure

../../_images/mp-6115-band.png

Phonon DOS

../../_images/mp-6115-dos.png

Thermal properties at constant volume

../../_images/mp-6115-tprops.png

POSCAR.yaml

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

lattice:
- [     9.9355209500000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.9355209500000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.9355209500000008 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2546194400000000,  0.5959970800000000,  0.6629976400000001 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.7546194400000000,  0.9040029200000000,  0.3370023600000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7453805600000000,  0.0959970800000000,  0.8370023599999999 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.9040029200000000,  0.3370023600000000,  0.7546194400000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8370023599999999,  0.7453805600000000,  0.0959970800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3370023600000000,  0.7546194400000000,  0.9040029200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5959970800000000,  0.6629976400000001,  0.2546194400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6629976400000001,  0.2546194400000000,  0.5959970800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0959970800000000,  0.8370023599999999,  0.7453805600000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4040029200000000,  0.1629976400000000,  0.2453805600000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1629976400000000,  0.2453805600000000,  0.4040029200000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2453805600000000,  0.4040029200000000,  0.1629976400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.2572510100000000,  0.4963709300000000,  0.4438026300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.7572510099999999,  0.0036290700000000,  0.5561973700000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.7427489900000001,  0.9963709300000000,  0.0561973700000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0036290700000000,  0.5561973700000000,  0.7572510099999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.0561973700000000,  0.7427489900000001,  0.9963709300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5561973700000000,  0.7572510099999999,  0.0036290700000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9990090200000000,  0.5774375400000000,  0.1708183600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.4963709300000000,  0.4438026300000000,  0.2572510100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.9963709300000000,  0.0561973700000000,  0.7427489900000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.5036290700000000,  0.9438026300000000,  0.2427489900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.9438026300000000,  0.2427489900000000,  0.5036290700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2427489900000000,  0.5036290700000000,  0.9438026300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4225624600000000,  0.6708183599999999,  0.5009909800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9225624600000000,  0.8291816400000001,  0.4990090200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.5774375400000000,  0.1708183600000000,  0.9990090200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.8291816400000001,  0.4990090200000000,  0.9225624600000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3106745100000000,  0.2743481800000000,  0.9628603300000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9628603300000000,  0.3106745100000000,  0.2743481800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.2743481800000000,  0.9628603300000000,  0.3106745100000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2256518200000000,  0.0371396700000000,  0.8106745100000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.4628603300000000,  0.1893254900000000,  0.7256518199999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.7256518199999999,  0.4628603300000000,  0.1893254900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.5371396700000000,  0.6893254900000000,  0.7743481800000001 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0371396700000000,  0.8106745100000000,  0.2256518200000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7743481800000001,  0.5371396700000000,  0.6893254900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.8106745100000000,  0.2256518200000000,  0.0371396700000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.6893254900000000,  0.7743481800000001,  0.5371396700000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.1893254900000000,  0.7256518199999999,  0.4628603300000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.0774375400000000,  0.3291816400000000,  0.0009909800000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.0009909800000000,  0.0774375400000000,  0.3291816400000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.3291816400000000,  0.0009909800000000,  0.0774375400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1708183600000000,  0.9990090200000000,  0.5774375400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.5009909800000000,  0.4225624600000000,  0.6708183599999999 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.6708183599999999,  0.5009909800000000,  0.4225624600000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.4990090200000000,  0.9225624600000000,  0.8291816400000001 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.4438026300000000,  0.2572510100000000,  0.4963709300000000 ]
  mass: 15.999400
- symbol: S  # 49
  coordinates: [  0.2812693900000000,  0.6232005100000000,  0.5196612900000001 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.7812693900000000,  0.8767994900000000,  0.4803387100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7187306100000000,  0.1232005100000000,  0.9803387099999999 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.8767994900000000,  0.4803387100000000,  0.7812693900000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.9803387099999999,  0.7187306100000000,  0.1232005100000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.4803387100000000,  0.7812693900000000,  0.8767994900000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6232005100000000,  0.5196612900000001,  0.2812693900000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.5196612900000001,  0.2812693900000000,  0.6232005100000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.1232005100000000,  0.9803387099999999,  0.7187306100000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.2187306100000000,  0.3767994900000000,  0.0196612900000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.0196612900000000,  0.2187306100000000,  0.3767994900000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.3767994900000000,  0.0196612900000000,  0.2187306100000000 ]
  mass: 32.065000
- symbol: K  # 61
  coordinates: [  0.6850336800000000,  0.1850336800000000,  0.3149663200000000 ]
  mass: 39.098300
- symbol: K  # 62
  coordinates: [  0.3149663200000000,  0.6850336800000000,  0.1850336800000000 ]
  mass: 39.098300
- symbol: K  # 63
  coordinates: [  0.9500862900000000,  0.5499137100000000,  0.4500862900000000 ]
  mass: 39.098300
- symbol: K  # 64
  coordinates: [  0.1850336800000000,  0.3149663200000000,  0.6850336800000000 ]
  mass: 39.098300
- symbol: K  # 65
  coordinates: [  0.0499137100000000,  0.0499137100000000,  0.0499137100000000 ]
  mass: 39.098300
- symbol: K  # 66
  coordinates: [  0.4500862900000000,  0.9500862900000000,  0.5499137100000000 ]
  mass: 39.098300
- symbol: K  # 67
  coordinates: [  0.5499137100000000,  0.4500862900000000,  0.9500862900000000 ]
  mass: 39.098300
- symbol: K  # 68
  coordinates: [  0.8149663200000000,  0.8149663200000000,  0.8149663200000000 ]
  mass: 39.098300
- symbol: Zn # 69
  coordinates: [  0.3356721400000000,  0.3356721400000000,  0.3356721400000000 ]
  mass: 65.409000
- symbol: Zn # 70
  coordinates: [  0.1643278600000000,  0.6643278600000000,  0.8356721400000000 ]
  mass: 65.409000
- symbol: Zn # 71
  coordinates: [  0.8356721400000000,  0.1643278600000000,  0.6643278600000000 ]
  mass: 65.409000
- symbol: Zn # 72
  coordinates: [  0.6643278600000000,  0.8356721400000000,  0.1643278600000000 ]
  mass: 65.409000
- symbol: Zn # 73
  coordinates: [  0.5920052700000000,  0.5920052700000000,  0.5920052700000000 ]
  mass: 65.409000
- symbol: Zn # 74
  coordinates: [  0.0920052700000000,  0.9079947300000000,  0.4079947300000000 ]
  mass: 65.409000
- symbol: Zn # 75
  coordinates: [  0.4079947300000000,  0.0920052700000000,  0.9079947300000000 ]
  mass: 65.409000
- symbol: Zn # 76
  coordinates: [  0.9079947300000000,  0.4079947300000000,  0.0920052700000000 ]
  mass: 65.409000
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

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