Pickard, Monserrat, Misquitta, Needs
31 Aug 2015

Files:
    * XXII_PickardMMN_long_list.cif: List of partially energy-ordered  structures.
      First 20 are ordered with most stable predictions first. 
      These were optimised with PBE+MBD.
      Remaining 7 are strcutures found in the search but optimised with PBE+TS.

    * XXII_PickardMMN_short_list.cif: Short list of 6 energy-ordered structures.
      This list is a sub-set of the long list.
      

# Structure number // Static Lattice Energy // Relative Lattice Energy // Volume of Primitive cell (Ang^3)
              10          -3273.876975         -0.007800                480.434482
              9           -3273.875665         -0.006490                480.324440
              1           -3273.869175          0.000000                961.598721
              3           -3273.857225          0.011950                960.686237
              2           -3273.850475          0.018700                965.009782
              12          -3273.833550          0.035625                478.913596
              4           -3273.832850          0.036325                948.700817
              5           -3273.829025          0.040150                947.423440
              8           -3273.828125          0.041050                471.915213
              7           -3273.809540          0.059635                475.440247
              17          -3273.804713          0.064462               1908.872712
              18          -3273.800900          0.068275                972.299042
              11          -3273.799285          0.069890                479.498915
              16          -3273.794075          0.075100                972.607406
              6           -3273.789295          0.079880                483.393936
              19          -3273.789220          0.079955                480.878760
              15          -3273.787580          0.081595                491.008488
              13          -3273.766210          0.102965                489.184702
              14          -3273.757700          0.111475                488.942720
              20          -3273.747375          0.121800                973.317942

Unique Identifier Key to structures
 1  XXII-7153-3605-15   
 2  XXII-30795-5511-6   
 3  XXII-9368-9830-4    
 4  XXII-9566-9109-10   
 5  XXII-21986-9054-10  
 6  XXII-19828-7953-3   
 7  XXII-26633-6989-9   
 8  XXII-32532-239-11   
 9  XXII-9314-8768-3    
10  XXII-9037-4-8       
11  XXII-28992-3976-1   
12  XXII-24971-8757-10  
13  XXII-1408-4781-4    
14  XXII-22592-3706-3   
15  XXII-29842-8614-5   
16  XXII-27879-6232-15  
17  XXII-16051-7077-1   
18  XXII-28821-246-10   
19  XXII-15851-2845-4   
20  XXII-15984-6646-3   


# ZPE
9   -3273.875665   1.757080   -3272.118585  -0.010018
1   -3273.869175   1.760608   -3272.108567   0.000000
3   -3273.857225   1.762113   -3272.095112   0.013455
2   -3273.850475   1.761698   -3272.088777   0.019790 


