{ "1": { "numbers": [ 29, 68 ], "positions": [ [ 0.0, 0.0, 0.0 ], [ 1.7125, 1.7125, 1.7125 ] ], "cell": [ [ 3.425, 0.0, 0.0 ], [ 0.0, 3.425, 0.0 ], [ 0.0, 0.0, 3.425 ] ], "pbc": [ true, true, true ] } }