{ "1": { "numbers": [ 30, 30, 30, 30, 32, 32, 32, 32, 33, 33, 33, 33, 33, 33, 33, 33 ], "positions": [ [ 0.0, -0.0455, 0.0147 ], [ 3.9692, -0.0455, 0.0147 ], [ 0.0, 2.3437, 3.2938 ], [ 3.9692, 2.3437, 3.2938 ], [ 1.9846, 3.4928, -0.0038 ], [ 5.9537, 5.7001, 3.2753 ], [ 5.9537, 3.4928, -0.0038 ], [ 1.9846, 5.7001, 3.2753 ], [ 0.0, 0.0389, 2.454 ], [ 1.9846, 3.4119, 2.4537 ], [ 3.9692, 0.0389, 2.454 ], [ 5.9537, 3.4119, 2.4537 ], [ 0.0, 2.2594, 5.733 ], [ 3.9692, 2.2594, 5.733 ], [ 1.9846, 5.781, 5.7327 ], [ 5.9537, 5.781, 5.7327 ] ], "cell": [ [ 7.938322, 0.0, 0.0 ], [ 0.0, 6.894698, 0.0 ], [ 0.0, 0.0, 6.55811 ] ], "pbc": [ true, true, true ], "energy": -1144.397307 } }