{ "1": { "numbers": [ 40, 16, 53, 40, 53, 16, 40, 53, 16, 40, 16, 53 ], "positions": [ [ 0.0070077996391368575, -0.013451759694100566, 9.599987732387705 ], [ 1.8195777420853934, 1.0927740411000717, 10.98576609606977 ], [ 1.8335309806333748, 1.0758824263447593, 7.486480339938634 ], [ -1.8230983605651943, 3.2195116000961463, 9.605068061028 ], [ 0.003424767809915422, 4.308845791720011, 11.718575648819373 ], [ -0.010528513405185905, 4.325737422577382, 8.219289608161183 ], [ 3.667220172397998, -0.013451766441739654, 9.605068067365416 ], [ 5.493743310988932, 1.0758824158352416, 11.718575553230014 ], [ 5.4797899628557225, 1.092774092206363, 8.219289688214966 ], [ 1.837113993249963, 3.2195115921214867, 9.599987744403046 ], [ 3.6496839033124924, 4.325737353320402, 10.985766088755403 ], [ 3.6636371738766145, 4.308845744556746, 7.486480336770907 ] ], "cell": [ [ 7.320424749007094, 1.2628593907750233e-19, 0.0 ], [ -3.660212374503545, 6.465926711819674, 0.0 ], [ -1.562875348878352e-18, 0.0, 19.205055990405363 ] ], "pbc": [ true, true, false ], "energy": -66.7727567797997, "magmom": 2.8710608149370103, "magmoms": [ 0.37302904374589546, 0.013518367427793212, -0.0038653626582023284, 0.37302898455217054, -0.0038653614817550697, 0.013518361941889564, 0.37302898372339416, -0.003865361946856866, 0.013518364662557372, 0.3730290108502243, 0.013518370000191984, -0.003865364212324103 ] } }