Results from calculations



Results:


formula energy eV/fu space group relaxed structure, lattice vectors (Ang) COD_ID DOS raw data
Se2Sn-303461.87303632P-3m1 3.882,-0.000,-0.000;-1.941,3.362,0.000;-0.000,0.000,6.173; 0 DOS x
N2B2-4339.32613679P-6m2 2.168,-1.252,0.000;-0.000,2.504,0.000;0.000,-0.000,6.688; 1010602 DOS x
Sn4S4-724986.82785329Pnma 4.021,0.000,-0.000;0.000,4.395,-0.000;-0.000,-0.000,11.203; 1011253 DOS x
S4Mo2-265994.89627983P6_3/mmc 3.158,-0.000,0.000;-1.579,2.735,0.000;-0.000,0.000,12.043; 1011286 DOS x
SnS2-192125.93111857P-3m1 3.698,0.000,-0.000;-1.849,3.203,-0.000;-0.000,-0.000,6.005; 1011330 DOS x
C2-2074.45960836R-3m 3.639,0.000,-0.000;2.808,2.314,-0.000;2.808,1.008,2.083; 1200018 DOS x
Se2Mo-244332.85721588R3m 3.296,-0.000,0.000;1.648,2.854,-0.000;1.614,0.932,6.339; 1528933 DOS x
Se4Sn4-947658.81913373Pnma 11.686,-0.000,0.000;0.000,4.210,-0.000;0.000,-0.000,4.451; 1537675 DOS x
Se4Nb2-475991.05582586P6_3/mmc 3.442,0.000,0.000;-1.721,2.980,-0.000;0.000,-0.000,12.048; 1539310 DOS x
W2S4-948918.40618643P6_3/mmc 3.164,-0.000,0.000;-1.582,2.740,-0.000;0.000,-0.000,12.237; 5910003 DOS x
GeI2-450627.05452174P-3m1 4.263,-0.000,0.000;-2.132,3.692,0.000;0.000,-0.000,6.996; 9009105 DOS x
W2Se4-1171588.86904304P6_3/mmc 3.293,0.000,-0.000;-1.646,2.851,-0.000;0.000,-0.000,12.970; 9009146 DOS x
Fe2S2-91295.27421389P4/nmm 3.576,-0.000,-0.000;-0.000,3.576,0.000;0.000,-0.000,4.876; 4124261 DOS x
Se2Fe2-202630.25553354P4/nmm 3.660,-0.000,0.000;0.000,3.660,-0.000;-0.000,0.000,5.306; 4002154 DOS x

 

--- Created by Thomas Archer, Trinity College, Dublin ---