mp-8341-20180417.tar.lzma
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
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.