Pna2_1 (33)¶

Date page updated: 2018-4-17
Space group type: Pna2_1 (33) / P 2c -2n
Number of formula units (Z): 8
Phonon raw data: mp-8341-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-8341/

Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.

POSCAR.yaml¶

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

lattice:
- [    13.0440188700000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     6.4382343700000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.7641151199999996 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3055109400000000,  0.9460874900000000,  0.1543043200000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6944890600000000,  0.0539125100000000,  0.6543043200000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.8055109400000000,  0.5539125100000000,  0.1543043200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1944890600000000,  0.4460874900000000,  0.6543043200000001 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7567056700000000,  0.4987177700000000,  0.8999047800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.2432943300000000,  0.5012822300000001,  0.3999047800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2567056700000000,  0.0012822300000000,  0.8999047800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7432943300000000,  0.9987177699999999,  0.3999047800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.2464225100000000,  0.4970289000000000,  0.1512576100000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.7535774900000000,  0.5029711000000000,  0.6512576100000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.7464225100000000,  0.0029711000000000,  0.1512576100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.2535774900000000,  0.9970289000000000,  0.6512576100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.7080698200000000,  0.0700032100000000,  0.9073649300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.2919301800000000,  0.9299967900000000,  0.4073649300000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2080698200000000,  0.4299967900000000,  0.9073649300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0789995700000000,  0.1350669200000000,  0.7826930100000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7919301800000000,  0.5700032100000000,  0.4073649300000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.5946985700000000,  0.7357052600000000,  0.5279233900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9053014300000000,  0.2357052600000000,  0.0279233900000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.0946985700000000,  0.7642947400000000,  0.5279233900000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8839152700000000,  0.8321127800000000,  0.9539781500000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1160847300000000,  0.1678872200000000,  0.4539781500000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.3839152700000000,  0.6678872200000000,  0.9539781500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6160847300000000,  0.3321127800000000,  0.4539781500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.9712787800000000,  0.5328726300000000,  0.8421745800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0287212200000000,  0.4671273700000000,  0.3421745800000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4712787800000000,  0.9671273700000000,  0.8421745800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.5287212200000000,  0.0328726300000000,  0.3421745800000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.5157342000000000,  0.9046941400000000,  0.0892423500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4842658000000000,  0.0953058600000000,  0.5892423500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0157342000000000,  0.5953058600000000,  0.0892423500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9842658000000000,  0.4046941400000000,  0.5892423500000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8683998400000000,  0.1661677000000000,  0.7573439000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.1316001600000000,  0.8338323000000000,  0.2573439000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.3683998400000000,  0.3338323000000000,  0.7573439000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.6316001600000000,  0.6661677000000000,  0.2573439000000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.4210004300000000,  0.6350669200000000,  0.2826930100000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.5789995700000000,  0.3649330800000000,  0.7826930100000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.9210004300000000,  0.8649330800000000,  0.2826930100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.4053014300000000,  0.2642947400000000,  0.0279233900000000 ]
  mass: 15.999400
- symbol: Na # 41
  coordinates: [  0.8418476400000000,  0.7997493000000000,  0.7321798900000001 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.3995035900000000,  0.2722390300000000,  0.4103176700000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.8995035900000000,  0.2277609700000000,  0.4103176700000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.6004964100000000,  0.7277609700000000,  0.9103176700000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.6581523600000000,  0.2997493000000000,  0.2321798900000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.3418476400000000,  0.7002507000000000,  0.7321798900000001 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.1581523600000000,  0.2002507000000000,  0.2321798900000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.1004964100000000,  0.7722390300000000,  0.9103176700000000 ]
  mass: 22.989769
- symbol: Ge # 49
  coordinates: [  0.0189312600000000,  0.6861480300000000,  0.2440601400000000 ]
  mass: 72.640000
- symbol: Ge # 50
  coordinates: [  0.4810687400000000,  0.1861480300000000,  0.7440601400000000 ]
  mass: 72.640000
- symbol: Ge # 51
  coordinates: [  0.5189312600000000,  0.8138519700000000,  0.2440601400000000 ]
  mass: 72.640000
- symbol: Ge # 52
  coordinates: [  0.6874046700000001,  0.5411714900000000,  0.5104503700000000 ]
  mass: 72.640000
- symbol: Ge # 53
  coordinates: [  0.3125953300000000,  0.4588285100000000,  0.0104503700000000 ]
  mass: 72.640000
- symbol: Ge # 54
  coordinates: [  0.1874046700000000,  0.9588285100000000,  0.5104503700000000 ]
  mass: 72.640000
- symbol: Ge # 55
  coordinates: [  0.9810687400000000,  0.3138519700000000,  0.7440601400000000 ]
  mass: 72.640000
- symbol: Ge # 56
  coordinates: [  0.8125953299999999,  0.0411714900000000,  0.0104503700000000 ]
  mass: 72.640000
- symbol: Sb # 57
  coordinates: [  0.7255940600000000,  0.2797365000000000,  0.7738193700000000 ]
  mass: 121.760000
- symbol: Sb # 58
  coordinates: [  0.2744059400000000,  0.7202634999999999,  0.2738193700000000 ]
  mass: 121.760000
- symbol: Sb # 59
  coordinates: [  0.2255940600000000,  0.2202635000000000,  0.7738193700000000 ]
  mass: 121.760000
- symbol: Sb # 60
  coordinates: [  0.8854151300000001,  0.5341424299999999,  0.9994054999999999 ]
  mass: 121.760000
- symbol: Sb # 61
  coordinates: [  0.1145848700000000,  0.4658575700000000,  0.4994055000000000 ]
  mass: 121.760000
- symbol: Sb # 62
  coordinates: [  0.3854151300000000,  0.9658575700000001,  0.9994054999999999 ]
  mass: 121.760000
- symbol: Sb # 63
  coordinates: [  0.6145848699999999,  0.0341424300000000,  0.4994055000000000 ]
  mass: 121.760000
- symbol: Sb # 64
  coordinates: [  0.7744059400000000,  0.7797365000000001,  0.2738193700000000 ]
  mass: 121.760000
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

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.