element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 18:31:36 -2473.696581 9.259330 BFGS: 1 18:31:40 -2495.086304 6.654444 BFGS: 2 18:31:42 -2509.140596 4.280138 BFGS: 3 18:31:44 -2517.516097 2.192004 BFGS: 4 18:31:47 -2521.776036 0.990141 BFGS: 5 18:31:49 -2523.089614 0.690514 BFGS: 6 18:31:52 -2523.393209 0.572142 BFGS: 7 18:31:55 -2523.471630 0.553650 BFGS: 8 18:31:59 -2523.498202 0.564302 BFGS: 9 18:32:03 -2523.542610 0.578623 BFGS: 10 18:32:08 -2523.618347 0.587253 BFGS: 11 18:32:11 -2523.683800 0.590040 BFGS: 12 18:32:14 -2523.751927 0.590002 BFGS: 13 18:32:18 -2523.822437 0.588289 BFGS: 14 18:32:22 -2523.895006 0.585460 BFGS: 15 18:32:26 -2524.001676 0.582269 BFGS: 16 18:32:30 -2524.075397 0.577986 BFGS: 17 18:32:33 -2524.150010 0.573251 BFGS: 18 18:32:37 -2524.225601 0.568109 BFGS: 19 18:32:40 -2524.301810 0.562630 BFGS: 20 18:32:43 -2524.390578 0.557066 BFGS: 21 18:32:46 -2524.483332 0.551316 BFGS: 22 18:32:51 -2524.574037 0.545244 BFGS: 23 18:32:56 -2524.650402 0.538923 BFGS: 24 18:33:02 -2524.725955 0.532369 BFGS: 25 18:33:06 -2524.799867 0.525658 BFGS: 26 18:33:10 -2524.871474 0.518760 BFGS: 27 18:33:15 -2524.946394 0.511849 BFGS: 28 18:33:20 -2525.018523 0.504790 BFGS: 29 18:33:24 -2525.089670 0.497631 BFGS: 30 18:33:28 -2525.158430 0.490327 BFGS: 31 18:33:33 -2525.229992 0.483050 BFGS: 32 18:33:39 -2525.298433 0.475651 BFGS: 33 18:33:43 -2525.366106 0.468180 BFGS: 34 18:33:46 -2525.433336 0.460644 BFGS: 35 18:33:50 -2525.499778 0.453046 BFGS: 36 18:33:52 -2525.563858 0.445383 BFGS: 37 18:33:57 -2525.628170 0.437668 BFGS: 38 18:34:01 -2525.703692 0.430101 BFGS: 39 18:34:06 -2525.765906 0.422286 BFGS: 40 18:34:10 -2525.825065 0.414370 BFGS: 41 18:34:13 -2525.883523 0.406435 BFGS: 42 18:34:16 -2525.944499 0.398506 BFGS: 43 18:34:19 -2526.001131 0.390485 BFGS: 44 18:34:22 -2526.056863 0.382406 BFGS: 45 18:34:27 -2526.112905 0.374289 BFGS: 46 18:34:31 -2526.166791 0.366117 BFGS: 47 18:34:35 -2526.218180 0.357890 BFGS: 48 18:34:41 -2526.287124 0.349850 BFGS: 49 18:34:44 -2526.336999 0.341539 BFGS: 50 18:34:45 -2526.386061 0.333178 BFGS: 51 18:34:46 -2526.433807 0.324771 BFGS: 52 18:34:47 -2526.510441 0.316722 BFGS: 53 18:34:49 -2526.556309 0.308230 BFGS: 54 18:34:53 -2526.600506 0.299683 BFGS: 55 18:34:57 -2526.643663 0.291089 BFGS: 56 18:35:01 -2526.715660 0.282879 BFGS: 57 18:35:05 -2526.769343 0.274353 BFGS: 58 18:35:07 -2526.808654 0.265622 BFGS: 59 18:35:09 -2526.847238 0.256846 BFGS: 60 18:35:11 -2526.900681 0.248244 BFGS: 61 18:35:14 -2526.936237 0.239344 BFGS: 62 18:35:16 -2526.970933 0.230417 BFGS: 63 18:35:18 -2527.030617 0.221858 BFGS: 64 18:35:20 -2527.062308 0.212843 BFGS: 65 18:35:23 -2527.093205 0.203777 BFGS: 66 18:35:26 -2527.122241 0.194660 BFGS: 67 18:35:28 -2527.149799 0.185493 BFGS: 68 18:35:31 -2527.176444 0.176274 BFGS: 69 18:35:33 -2527.228260 0.167419 BFGS: 70 18:35:35 -2527.251698 0.158005 BFGS: 71 18:35:38 -2527.288161 0.148839 BFGS: 72 18:35:41 -2527.338761 0.139860 BFGS: 73 18:35:45 -2527.359263 0.130418 BFGS: 74 18:35:48 -2527.377301 0.120908 BFGS: 75 18:35:48 -2527.395498 0.111392 BFGS: 76 18:35:50 -2527.426809 0.101947 BFGS: 77 18:35:51 -2527.441058 0.092285 BFGS: 78 18:35:51 -2527.454273 0.082566 BFGS: 79 18:35:52 -2527.466271 0.072846 BFGS: 80 18:35:53 -2527.475173 0.063533 BFGS: 81 18:35:56 -2527.484845 0.054106 BFGS: 82 18:35:58 -2527.491893 0.044545 BFGS: 83 18:36:00 -2527.526801 0.034651 BFGS: 84 18:36:03 -2527.531361 0.024992 BFGS: 85 18:36:06 -2527.550495 0.015184 BFGS: 86 18:36:09 -2527.568415 0.005186 BFGS: 87 18:36:12 -2527.568424 0.001178 BFGS: 88 18:36:16 -2527.568361 0.000980 BFGS: 89 18:36:17 -2527.568420 0.000129 BFGS: 90 18:36:19 -2527.568391 0.000037 BFGS: 91 18:36:21 -2527.568471 0.000004 BFGS: 92 18:36:24 -2527.568519 0.000052 BFGS: 93 18:36:26 -2527.568439 0.000728 BFGS: 94 18:36:28 -2527.568344 0.000015 BFGS: 95 18:36:31 -2527.568354 0.000005 BFGS: 96 18:36:33 -2527.568358 0.000006 BFGS: 97 18:36:36 -2527.568373 0.000005 BFGS: 98 18:36:39 -2527.568386 0.000005 BFGS: 99 18:36:41 -2527.568390 0.000006 BFGS: 100 18:36:42 -2527.568387 0.000006 BFGS: 101 18:36:43 -2527.568521 0.000007 BFGS: 102 18:36:46 -2527.568373 0.000006 BFGS: 103 18:36:49 -2527.568382 0.000006 BFGS: 104 18:36:52 -2527.568489 0.000003 BFGS: 105 18:36:53 -2527.568448 0.000003 BFGS: 106 18:36:57 -2527.568417 0.000003 BFGS: 107 18:37:01 -2527.568437 0.000001 BFGS: 108 18:37:04 -2527.568443 0.000000 BFGS: 109 18:37:06 -2527.568442 0.000000 BFGS: 110 18:37:08 -2527.568441 0.000000 BFGS: 111 18:37:11 -2527.568515 0.000053 BFGS: 112 18:37:15 -2527.568390 0.000051 BFGS: 113 18:37:18 -2527.568437 0.000030 BFGS: 114 18:37:21 -2527.568500 0.000029 BFGS: 115 18:37:25 -2527.568393 0.000023 BFGS: 116 18:37:28 -2527.568358 0.000014 BFGS: 117 18:37:30 -2527.568401 0.000005 BFGS: 118 18:37:33 -2527.568348 0.000001 BFGS: 119 18:37:35 -2527.568300 0.000001 BFGS: 120 18:37:39 -2527.568459 0.000001 BFGS: 121 18:37:40 -2527.568352 0.000001 BFGS: 122 18:37:42 -2527.568478 0.000001 BFGS: 123 18:37:44 -2527.568468 0.000001 BFGS: 124 18:37:46 -2527.568442 0.000000 BFGS: 125 18:37:48 -2527.568443 0.000000 BFGS: 126 18:37:50 -2527.568441 0.000000 BFGS: 127 18:37:52 -2527.568441 0.000000 Minimization converged after 127 steps. Maximum force component: 5.3752037592950705e-09 eV/Angstrom Maximum stress component: 7.496818717444454e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.27244035e-01 0.00000000e+00 0.00000000e+00] [1.72755965e-01 5.00000000e-01 5.00000000e-01] [6.72755965e-01 5.00000000e-01 0.00000000e+00] [3.27244035e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 8.27244035e-01 0.00000000e+00] [5.00000000e-01 1.72755965e-01 5.00000000e-01] [1.00000000e+00 6.72755965e-01 5.00000000e-01] [5.00000000e-01 3.27244035e-01 0.00000000e+00] [1.00000000e+00 2.01865633e-32 8.27244035e-01] [5.00000000e-01 5.00000000e-01 1.72755965e-01] [5.00000000e-01 3.69516752e-33 6.72755965e-01] [1.00000000e+00 5.00000000e-01 3.27244035e-01] [7.50000000e-01 7.72440354e-02 7.50000000e-01] [2.50000000e-01 4.22755965e-01 2.50000000e-01] [2.50000000e-01 9.22755965e-01 7.50000000e-01] [7.50000000e-01 5.77244035e-01 2.50000000e-01] [5.77244035e-01 2.50000000e-01 7.50000000e-01] [9.22755965e-01 7.50000000e-01 2.50000000e-01] [4.22755965e-01 2.50000000e-01 2.50000000e-01] [7.72440354e-02 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 9.22755965e-01] [2.50000000e-01 7.50000000e-01 5.77244035e-01] [7.50000000e-01 7.50000000e-01 7.72440354e-02] [2.50000000e-01 2.50000000e-01 4.22755965e-01] [8.27244035e-01 5.00000000e-01 5.00000000e-01] [1.72755965e-01 0.00000000e+00 0.00000000e+00] [6.72755965e-01 0.00000000e+00 5.00000000e-01] [3.27244035e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 3.27244035e-01 5.00000000e-01] [5.00000000e-01 6.72755965e-01 1.53965313e-33] [1.00000000e+00 1.72755965e-01 2.96297692e-32] [5.00000000e-01 8.27244035e-01 5.00000000e-01] [5.77244035e-01 7.50000000e-01 2.50000000e-01] [9.22755965e-01 2.50000000e-01 7.50000000e-01] [4.22755965e-01 7.50000000e-01 7.50000000e-01] [7.72440354e-02 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 4.22755965e-01] [2.50000000e-01 2.50000000e-01 7.72440354e-02] [7.50000000e-01 2.50000000e-01 5.77244035e-01] [2.50000000e-01 7.50000000e-01 9.22755965e-01] [5.00000000e-01 4.34353256e-32 3.27244035e-01] [1.00000000e+00 5.00000000e-01 6.72755965e-01] [1.00000000e+00 1.36858056e-34 1.72755965e-01] [5.00000000e-01 5.00000000e-01 8.27244035e-01] [2.50000000e-01 7.72440354e-02 2.50000000e-01] [7.50000000e-01 4.22755965e-01 7.50000000e-01] [7.50000000e-01 9.22755965e-01 2.50000000e-01] [2.50000000e-01 5.77244035e-01 7.50000000e-01] [1.25000000e-01 7.95850817e-01 4.54149183e-01] [8.75000000e-01 7.04149183e-01 9.54149183e-01] [3.75000000e-01 2.95850817e-01 5.45850817e-01] [6.25000000e-01 2.04149183e-01 4.58508172e-02] [4.54149183e-01 1.25000000e-01 7.95850817e-01] [9.54149183e-01 8.75000000e-01 7.04149183e-01] [5.45850817e-01 3.75000000e-01 2.95850817e-01] [4.58508172e-02 6.25000000e-01 2.04149183e-01] [7.95850817e-01 4.54149183e-01 1.25000000e-01] [7.04149183e-01 9.54149183e-01 8.75000000e-01] [2.95850817e-01 5.45850817e-01 3.75000000e-01] [2.04149183e-01 4.58508172e-02 6.25000000e-01] [1.25000000e-01 2.95850817e-01 9.54149183e-01] [8.75000000e-01 2.04149183e-01 4.54149183e-01] [3.75000000e-01 7.95850817e-01 4.58508172e-02] [6.25000000e-01 7.04149183e-01 5.45850817e-01] [4.54149183e-01 6.25000000e-01 2.95850817e-01] [9.54149183e-01 3.75000000e-01 2.04149183e-01] [5.45850817e-01 8.75000000e-01 7.95850817e-01] [4.58508172e-02 1.25000000e-01 7.04149183e-01] [7.95850817e-01 9.54149183e-01 6.25000000e-01] [7.04149183e-01 4.54149183e-01 3.75000000e-01] [2.95850817e-01 4.58508172e-02 8.75000000e-01] [2.04149183e-01 5.45850817e-01 1.25000000e-01] [6.25000000e-01 7.95850817e-01 9.54149183e-01] [3.75000000e-01 7.04149183e-01 4.54149183e-01] [8.75000000e-01 2.95850817e-01 4.58508172e-02] [1.25000000e-01 2.04149183e-01 5.45850817e-01] [9.54149183e-01 1.25000000e-01 2.95850817e-01] [4.54149183e-01 8.75000000e-01 2.04149183e-01] [4.58508172e-02 3.75000000e-01 7.95850817e-01] [5.45850817e-01 6.25000000e-01 7.04149183e-01] [2.95850817e-01 4.54149183e-01 6.25000000e-01] [2.04149183e-01 9.54149183e-01 3.75000000e-01] [7.95850817e-01 5.45850817e-01 8.75000000e-01] [7.04149183e-01 4.58508172e-02 1.25000000e-01] [6.25000000e-01 2.95850817e-01 4.54149183e-01] [3.75000000e-01 2.04149183e-01 9.54149183e-01] [8.75000000e-01 7.95850817e-01 5.45850817e-01] [1.25000000e-01 7.04149183e-01 4.58508172e-02] [9.54149183e-01 6.25000000e-01 7.95850817e-01] [4.54149183e-01 3.75000000e-01 7.04149183e-01] [4.58508172e-02 8.75000000e-01 2.95850817e-01] [5.45850817e-01 1.25000000e-01 2.04149183e-01] [2.95850817e-01 9.54149183e-01 1.25000000e-01] [2.04149183e-01 4.54149183e-01 8.75000000e-01] [7.95850817e-01 4.58508172e-02 3.75000000e-01] [7.04149183e-01 5.45850817e-01 6.25000000e-01] [1.25000000e-01 9.96704186e-01 2.53295814e-01] [8.75000000e-01 5.03295814e-01 7.53295814e-01] [3.75000000e-01 4.96704186e-01 7.46704186e-01] [6.25000000e-01 3.29581387e-03 2.46704186e-01] [2.53295814e-01 1.25000000e-01 9.96704186e-01] [7.53295814e-01 8.75000000e-01 5.03295814e-01] [7.46704186e-01 3.75000000e-01 4.96704186e-01] [2.46704186e-01 6.25000000e-01 3.29581387e-03] [9.96704186e-01 2.53295814e-01 1.25000000e-01] [5.03295814e-01 7.53295814e-01 8.75000000e-01] [4.96704186e-01 7.46704186e-01 3.75000000e-01] [3.29581387e-03 2.46704186e-01 6.25000000e-01] [1.25000000e-01 4.96704186e-01 7.53295814e-01] [8.75000000e-01 3.29581387e-03 2.53295814e-01] [3.75000000e-01 9.96704186e-01 2.46704186e-01] [6.25000000e-01 5.03295814e-01 7.46704186e-01] [2.53295814e-01 6.25000000e-01 4.96704186e-01] [7.53295814e-01 3.75000000e-01 3.29581387e-03] [7.46704186e-01 8.75000000e-01 9.96704186e-01] [2.46704186e-01 1.25000000e-01 5.03295814e-01] [9.96704186e-01 7.53295814e-01 6.25000000e-01] [5.03295814e-01 2.53295814e-01 3.75000000e-01] [4.96704186e-01 2.46704186e-01 8.75000000e-01] [3.29581387e-03 7.46704186e-01 1.25000000e-01] [6.25000000e-01 9.96704186e-01 7.53295814e-01] [3.75000000e-01 5.03295814e-01 2.53295814e-01] [8.75000000e-01 4.96704186e-01 2.46704186e-01] [1.25000000e-01 3.29581387e-03 7.46704186e-01] [7.53295814e-01 1.25000000e-01 4.96704186e-01] [2.53295814e-01 8.75000000e-01 3.29581387e-03] [2.46704186e-01 3.75000000e-01 9.96704186e-01] [7.46704186e-01 6.25000000e-01 5.03295814e-01] [4.96704186e-01 2.53295814e-01 6.25000000e-01] [3.29581387e-03 7.53295814e-01 3.75000000e-01] [9.96704186e-01 7.46704186e-01 8.75000000e-01] [5.03295814e-01 2.46704186e-01 1.25000000e-01] [6.25000000e-01 4.96704186e-01 2.53295814e-01] [3.75000000e-01 3.29581387e-03 7.53295814e-01] [8.75000000e-01 9.96704186e-01 7.46704186e-01] [1.25000000e-01 5.03295814e-01 2.46704186e-01] [7.53295814e-01 6.25000000e-01 9.96704186e-01] [2.53295814e-01 3.75000000e-01 5.03295814e-01] [2.46704186e-01 8.75000000e-01 4.96704186e-01] [7.46704186e-01 1.25000000e-01 3.29581387e-03] [4.96704186e-01 7.53295814e-01 1.25000000e-01] [3.29581387e-03 2.53295814e-01 8.75000000e-01] [9.96704186e-01 2.46704186e-01 3.75000000e-01] [5.03295814e-01 7.46704186e-01 6.25000000e-01]] cellpar = Cell([[11.257970472144155, -8.155580597664969e-33, 1.049243246945824e-32], [8.137940425758479e-32, 11.257970472144155, 4.903643927787427e-18], [-1.0525672450041038e-32, 4.903643927787435e-18, 11.257970472144155]]) forces = [[ 3.10102724e-09 -2.24646896e-42 -7.40081065e-31] [-3.10102724e-09 -1.66518240e-30 -7.16953532e-31] [-3.10102724e-09 -5.08805732e-31 -2.89015871e-42] [ 3.10102724e-09 -2.22024319e-30 -7.40081065e-31] [-1.32405128e-30 3.10102724e-09 1.34849687e-27] [ 3.70040532e-31 -3.10102724e-09 -1.35071711e-27] [-1.85020266e-31 -3.10102724e-09 -1.35090213e-27] [-7.40081065e-31 3.10102724e-09 1.35034707e-27] [-1.11012160e-30 1.34960699e-27 3.10102724e-09] [ 3.70040532e-31 -1.35092526e-27 -3.10102724e-09] [-7.40081065e-31 -1.34997703e-27 -3.10102724e-09] [-5.55060799e-31 1.35037020e-27 3.10102724e-09] [-7.95587145e-30 3.10102724e-09 1.34847374e-27] [-4.44048639e-30 -3.10102724e-09 -1.35256732e-27] [ 2.93719673e-30 -3.10102724e-09 -1.35171160e-27] [-3.14534453e-30 3.10102724e-09 1.35128085e-27] [ 3.10102724e-09 -1.02917523e-30 -3.28410973e-30] [-3.10102724e-09 -1.38765200e-31 -9.25101331e-32] [-3.10102724e-09 -1.60736356e-30 3.51538506e-30] [ 3.10102724e-09 3.12221699e-31 5.18056745e-30] [-1.75769253e-30 -1.35191975e-27 -3.10102724e-09] [-1.66518240e-30 1.35205851e-27 3.10102724e-09] [-1.85020266e-31 1.35219728e-27 3.10102724e-09] [-2.77530399e-31 -1.34960699e-27 -3.10102724e-09] [ 3.10102724e-09 -2.12773306e-30 -1.20263173e-30] [-3.10102724e-09 -3.70040532e-31 7.40081065e-31] [-3.10102724e-09 -2.59028373e-30 3.46912999e-31] [ 3.10102724e-09 -1.29514186e-30 -7.40081065e-31] [-4.62550665e-32 3.10102724e-09 1.35006954e-27] [-3.70040532e-31 -3.10102724e-09 -1.35182724e-27] [-3.70040532e-31 -3.10102724e-09 -1.35219728e-27] [-3.70040532e-31 3.10102724e-09 1.34959543e-27] [ 3.10102724e-09 1.01761146e-30 1.11012160e-30] [-3.10102724e-09 -7.40081065e-31 1.89645773e-30] [-3.10102724e-09 -1.11012160e-30 -4.03720003e-30] [ 3.10102724e-09 -9.71356398e-31 -1.29514186e-30] [ 5.78188332e-32 -1.34979201e-27 -3.10102724e-09] [ 1.56237328e-30 1.34821934e-27 3.10102724e-09] [-5.78188332e-31 1.35108715e-27 3.10102724e-09] [ 1.56110850e-30 -1.34701671e-27 -3.10102724e-09] [-2.22024319e-30 1.35034707e-27 3.10102724e-09] [-9.25101331e-32 -1.35131843e-27 -3.10102724e-09] [-1.61892733e-30 -1.35071711e-27 -3.10102724e-09] [-1.48016213e-30 1.35062460e-27 3.10102724e-09] [-3.51538506e-30 3.10102724e-09 1.34821934e-27] [ 1.11012160e-30 -3.10102724e-09 -1.34812683e-27] [ 1.29514186e-30 -3.10102724e-09 -1.35321489e-27] [-1.73456500e-31 3.10102724e-09 1.35289110e-27] [ 2.85500986e-41 3.49726237e-09 -3.49726237e-09] [-2.20105472e-41 -3.49726237e-09 -3.49726237e-09] [ 2.20105472e-41 3.49726237e-09 3.49726237e-09] [-2.85500986e-41 -3.49726237e-09 3.49726237e-09] [-3.49726237e-09 1.52330559e-27 3.49726237e-09] [-3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 1.52330559e-27 3.49726237e-09] [ 3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [-3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [ 3.49726237e-09 3.49726237e-09 1.52330559e-27] [-3.49726237e-09 3.49726237e-09 1.52330559e-27] [ 2.85500986e-41 3.49726237e-09 -3.49726237e-09] [-2.20105472e-41 -3.49726237e-09 -3.49726237e-09] [ 2.20105472e-41 3.49726237e-09 3.49726237e-09] [-2.85500986e-41 -3.49726237e-09 3.49726237e-09] [-3.49726237e-09 1.52330559e-27 3.49726237e-09] [-3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 1.52330559e-27 3.49726237e-09] [ 3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [-3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [ 3.49726237e-09 3.49726237e-09 1.52330559e-27] [-3.49726237e-09 3.49726237e-09 1.52330559e-27] [ 2.85500986e-41 3.49726237e-09 -3.49726237e-09] [-2.20105472e-41 -3.49726237e-09 -3.49726237e-09] [ 2.20105472e-41 3.49726237e-09 3.49726237e-09] [-2.85500986e-41 -3.49726237e-09 3.49726237e-09] [-3.49726237e-09 1.52330559e-27 3.49726237e-09] [-3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 1.52330559e-27 3.49726237e-09] [ 3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [-3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [ 3.49726237e-09 3.49726237e-09 1.52330559e-27] [-3.49726237e-09 3.49726237e-09 1.52330559e-27] [ 2.85500986e-41 3.49726237e-09 -3.49726237e-09] [-2.20105472e-41 -3.49726237e-09 -3.49726237e-09] [ 2.20105472e-41 3.49726237e-09 3.49726237e-09] [-2.85500986e-41 -3.49726237e-09 3.49726237e-09] [-3.49726237e-09 1.52330559e-27 3.49726237e-09] [-3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 1.52330559e-27 3.49726237e-09] [ 3.49726237e-09 -1.52330559e-27 -3.49726237e-09] [ 3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [-3.49726237e-09 -3.49726237e-09 -1.52330559e-27] [ 3.49726237e-09 3.49726237e-09 1.52330559e-27] [-3.49726237e-09 3.49726237e-09 1.52330559e-27] [-4.38807790e-41 -5.37520376e-09 5.37520376e-09] [ 3.38296540e-41 5.37520376e-09 5.37520376e-09] [-3.38296540e-41 -5.37520376e-09 -5.37520376e-09] [ 4.38807790e-41 5.37520376e-09 -5.37520376e-09] [ 5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [ 5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [-5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 5.37520376e-09 2.34128215e-27] [ 5.37520376e-09 5.37520376e-09 2.34128215e-27] [-5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [ 5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [-4.38807790e-41 -5.37520376e-09 5.37520376e-09] [ 3.38296540e-41 5.37520376e-09 5.37520376e-09] [-3.38296540e-41 -5.37520376e-09 -5.37520376e-09] [ 4.38807790e-41 5.37520376e-09 -5.37520376e-09] [ 5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [ 5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [-5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 5.37520376e-09 2.34128215e-27] [ 5.37520376e-09 5.37520376e-09 2.34128215e-27] [-5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [ 5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [-4.38807790e-41 -5.37520376e-09 5.37520376e-09] [ 3.38296540e-41 5.37520376e-09 5.37520376e-09] [-3.38296540e-41 -5.37520376e-09 -5.37520376e-09] [ 4.38807790e-41 5.37520376e-09 -5.37520376e-09] [ 5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [ 5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [-5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 5.37520376e-09 2.34128215e-27] [ 5.37520376e-09 5.37520376e-09 2.34128215e-27] [-5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [ 5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [-4.38807790e-41 -5.37520376e-09 5.37520376e-09] [ 3.38296540e-41 5.37520376e-09 5.37520376e-09] [-3.38296540e-41 -5.37520376e-09 -5.37520376e-09] [ 4.38807790e-41 5.37520376e-09 -5.37520376e-09] [ 5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [ 5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 -2.34128215e-27 -5.37520376e-09] [-5.37520376e-09 2.34128215e-27 5.37520376e-09] [-5.37520376e-09 5.37520376e-09 2.34128215e-27] [ 5.37520376e-09 5.37520376e-09 2.34128215e-27] [-5.37520376e-09 -5.37520376e-09 -2.34128215e-27] [ 5.37520376e-09 -5.37520376e-09 -2.34128215e-27]] stress = [ 7.49681872e-10 7.49681872e-10 7.49681872e-10 -1.72179211e-28 -1.09300751e-57 4.20694707e-58] energy per atom = -17.552558620245495 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0