element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 23:24:56 -2078.128079 2.849158 BFGS: 1 23:24:57 -2082.238535 1.336669 BFGS: 2 23:24:58 -2083.643001 1.083987 BFGS: 3 23:24:58 -2084.101968 0.558925 BFGS: 4 23:24:58 -2084.244043 0.360877 BFGS: 5 23:24:58 -2084.294751 0.235459 BFGS: 6 23:24:58 -2084.324410 0.194900 BFGS: 7 23:24:58 -2084.339384 0.138421 BFGS: 8 23:24:58 -2084.349425 0.091505 BFGS: 9 23:24:58 -2084.355916 0.095544 BFGS: 10 23:24:59 -2084.357293 0.100134 BFGS: 11 23:24:59 -2084.355724 0.102527 BFGS: 12 23:24:59 -2084.357114 0.103907 BFGS: 13 23:24:59 -2084.358546 0.103726 BFGS: 14 23:24:59 -2084.360267 0.101845 BFGS: 15 23:24:59 -2084.362451 0.097692 BFGS: 16 23:24:59 -2084.366159 0.101825 BFGS: 17 23:24:59 -2084.370815 0.120069 BFGS: 18 23:24:59 -2084.376084 0.107409 BFGS: 19 23:24:59 -2084.381414 0.111491 BFGS: 20 23:25:00 -2084.388788 0.114991 BFGS: 21 23:25:01 -2084.393462 0.106656 BFGS: 22 23:25:01 -2084.395510 0.086148 BFGS: 23 23:25:02 -2084.398710 0.055570 BFGS: 24 23:25:02 -2084.400217 0.055005 BFGS: 25 23:25:03 -2084.398424 0.053430 BFGS: 26 23:25:05 -2084.399324 0.051718 BFGS: 27 23:25:06 -2084.399880 0.051211 BFGS: 28 23:25:06 -2084.400825 0.052111 BFGS: 29 23:25:07 -2084.401834 0.054356 BFGS: 30 23:25:07 -2084.402766 0.056793 BFGS: 31 23:25:08 -2084.403501 0.058254 BFGS: 32 23:25:08 -2084.404666 0.058207 BFGS: 33 23:25:09 -2084.406366 0.065480 BFGS: 34 23:25:10 -2084.406096 0.054214 BFGS: 35 23:25:11 -2084.407996 0.044971 BFGS: 36 23:25:12 -2084.409555 0.050457 BFGS: 37 23:25:13 -2084.411741 0.061574 BFGS: 38 23:25:14 -2084.414566 0.080055 BFGS: 39 23:25:16 -2084.419202 0.067734 BFGS: 40 23:25:17 -2084.423595 0.044630 BFGS: 41 23:25:19 -2084.422463 0.047294 BFGS: 42 23:25:20 -2084.423579 0.048072 BFGS: 43 23:25:21 -2084.425247 0.052943 BFGS: 44 23:25:22 -2084.427045 0.053503 BFGS: 45 23:25:23 -2084.431714 0.060429 BFGS: 46 23:25:24 -2084.434221 0.066917 BFGS: 47 23:25:25 -2084.436491 0.071260 BFGS: 48 23:25:26 -2084.438921 0.075158 BFGS: 49 23:25:27 -2084.441142 0.062091 BFGS: 50 23:25:28 -2084.448481 0.035076 BFGS: 51 23:25:29 -2084.449027 0.035990 BFGS: 52 23:25:30 -2084.446480 0.035949 BFGS: 53 23:25:31 -2084.446568 0.035251 BFGS: 54 23:25:32 -2084.446645 0.033937 BFGS: 55 23:25:32 -2084.446805 0.031437 BFGS: 56 23:25:32 -2084.447110 0.026831 BFGS: 57 23:25:33 -2084.447766 0.037785 BFGS: 58 23:25:33 -2084.448819 0.041894 BFGS: 59 23:25:34 -2084.449358 0.026612 BFGS: 60 23:25:35 -2084.449703 0.016493 BFGS: 61 23:25:36 -2084.449762 0.015862 BFGS: 62 23:25:38 -2084.449929 0.015193 BFGS: 63 23:25:39 -2084.450187 0.019693 BFGS: 64 23:25:41 -2084.450384 0.024061 BFGS: 65 23:25:42 -2084.452951 0.018542 BFGS: 66 23:25:43 -2084.453179 0.018964 BFGS: 67 23:25:44 -2084.455589 0.020334 BFGS: 68 23:25:45 -2084.455631 0.020863 BFGS: 69 23:25:46 -2084.455632 0.020879 BFGS: 70 23:25:47 -2084.455663 0.020591 BFGS: 71 23:25:48 -2084.455699 0.020080 BFGS: 72 23:25:50 -2084.455779 0.019127 BFGS: 73 23:25:51 -2084.456024 0.021441 BFGS: 74 23:25:52 -2084.456593 0.035893 BFGS: 75 23:25:54 -2084.457387 0.043392 BFGS: 76 23:25:55 -2084.460495 0.045928 BFGS: 77 23:25:56 -2084.464178 0.044867 BFGS: 78 23:25:57 -2084.465217 0.040893 BFGS: 79 23:25:58 -2084.466105 0.034528 BFGS: 80 23:25:59 -2084.466783 0.026263 BFGS: 81 23:26:00 -2084.467255 0.016263 BFGS: 82 23:26:01 -2084.470278 0.004366 BFGS: 83 23:26:01 -2084.471677 0.000711 BFGS: 84 23:26:02 -2084.471681 0.000226 BFGS: 85 23:26:03 -2084.471666 0.000030 BFGS: 86 23:26:03 -2084.471661 0.000013 BFGS: 87 23:26:04 -2084.471687 0.000005 BFGS: 88 23:26:05 -2084.471678 0.000002 BFGS: 89 23:26:05 -2084.471676 0.000001 BFGS: 90 23:26:06 -2084.471655 0.000001 BFGS: 91 23:26:07 -2084.471656 0.000001 BFGS: 92 23:26:08 -2084.471670 0.000002 BFGS: 93 23:26:08 -2084.471665 0.000001 BFGS: 94 23:26:09 -2084.471660 0.000001 BFGS: 95 23:26:09 -2084.471664 0.000000 BFGS: 96 23:26:10 -2084.471662 0.000000 BFGS: 97 23:26:10 -2084.471673 0.000001 BFGS: 98 23:26:11 -2084.471653 0.000001 BFGS: 99 23:26:13 -2084.471661 0.000000 BFGS: 100 23:26:14 -2084.471658 0.000006 BFGS: 101 23:26:15 -2084.471648 0.000001 BFGS: 102 23:26:16 -2084.471656 0.000001 BFGS: 103 23:26:18 -2084.471650 0.000000 BFGS: 104 23:26:19 -2084.471656 0.000001 BFGS: 105 23:26:20 -2084.471654 0.000000 BFGS: 106 23:26:22 -2084.471641 0.000000 BFGS: 107 23:26:23 -2084.471647 0.000000 BFGS: 108 23:26:24 -2084.471654 0.000000 BFGS: 109 23:26:25 -2084.471651 0.000000 BFGS: 110 23:26:27 -2084.471646 0.000001 BFGS: 111 23:26:27 -2084.471649 0.000000 BFGS: 112 23:26:28 -2084.471652 0.000000 BFGS: 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-2084.471652 0.000000 BFGS: 9991 02:09:37 -2084.471649 0.000000 BFGS: 9992 02:09:37 -2084.471651 0.000000 BFGS: 9993 02:09:37 -2084.471650 0.000000 BFGS: 9994 02:09:37 -2084.471652 0.000000 BFGS: 9995 02:09:37 -2084.471647 0.000000 BFGS: 9996 02:09:37 -2084.471652 0.000000 BFGS: 9997 02:09:37 -2084.471651 0.000000 BFGS: 9998 02:09:37 -2084.471649 0.000000 BFGS: 9999 02:09:37 -2084.471651 0.000000 BFGS: 10000 02:09:37 -2084.471652 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.2193181575905444e-07 eV/Angstrom Maximum stress component: 1.7915902684166952e-09 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', '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 = [[2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.88292799e-36] [2.50000000e-01 7.50000000e-01 5.64362591e-36] [8.34607601e-01 0.00000000e+00 5.00000000e-01] [1.65392399e-01 4.48075117e-36 5.00000000e-01] [3.34607601e-01 5.00000000e-01 5.00000000e-01] [6.65392399e-01 5.00000000e-01 5.00000000e-01] [5.08673123e-37 7.91794507e-01 2.44225880e-01] [6.19142102e-37 2.08205493e-01 2.44225880e-01] [4.29498300e-38 7.91794507e-01 7.55774120e-01] [0.00000000e+00 2.08205493e-01 7.55774120e-01] [5.00000000e-01 2.91794507e-01 2.44225880e-01] [5.00000000e-01 7.08205493e-01 2.44225880e-01] [5.00000000e-01 2.91794507e-01 7.55774120e-01] [5.00000000e-01 7.08205493e-01 7.55774120e-01] [7.80696261e-01 0.00000000e+00 1.70614915e-01] [2.19303739e-01 3.12337784e-37 1.70614915e-01] [2.19303739e-01 0.00000000e+00 8.29385085e-01] [7.80696261e-01 4.40807164e-37 8.29385085e-01] [2.80696261e-01 5.00000000e-01 1.70614915e-01] [7.19303739e-01 5.00000000e-01 1.70614915e-01] [7.19303739e-01 5.00000000e-01 8.29385085e-01] [2.80696261e-01 5.00000000e-01 8.29385085e-01] [6.84675223e-01 9.06844998e-01 1.21234257e-37] [3.15324777e-01 9.31550025e-02 2.40269524e-36] [3.15324777e-01 9.06844998e-01 1.72938528e-36] [6.84675223e-01 9.31550025e-02 0.00000000e+00] [1.84675223e-01 4.06844998e-01 1.08477773e-36] [8.15324777e-01 5.93155002e-01 1.07117327e-36] [8.15324777e-01 4.06844998e-01 3.10589135e-36] [1.84675223e-01 5.93155002e-01 0.00000000e+00] [4.08923625e-01 2.88383314e-01 5.00000000e-01] [5.91076375e-01 7.11616686e-01 5.00000000e-01] [5.91076375e-01 2.88383314e-01 5.00000000e-01] [4.08923625e-01 7.11616686e-01 5.00000000e-01] [9.08923625e-01 7.88383314e-01 5.00000000e-01] [9.10763752e-02 2.11616686e-01 5.00000000e-01] [9.10763752e-02 7.88383314e-01 5.00000000e-01] [9.08923625e-01 2.11616686e-01 5.00000000e-01] [8.94341117e-01 9.08009573e-01 2.49001051e-01] [1.05658883e-01 9.19904267e-02 2.49001051e-01] [1.05658883e-01 9.08009573e-01 7.50998949e-01] [8.94341117e-01 9.19904267e-02 7.50998949e-01] [3.94341117e-01 4.08009573e-01 2.49001051e-01] [6.05658883e-01 5.91990427e-01 2.49001051e-01] [6.05658883e-01 4.08009573e-01 7.50998949e-01] [3.94341117e-01 5.91990427e-01 7.50998949e-01] [1.05658883e-01 9.19904267e-02 7.50998949e-01] [8.94341117e-01 9.08009573e-01 7.50998949e-01] [8.94341117e-01 9.19904267e-02 2.49001051e-01] [1.05658883e-01 9.08009573e-01 2.49001051e-01] [6.05658883e-01 5.91990427e-01 7.50998949e-01] [3.94341117e-01 4.08009573e-01 7.50998949e-01] [3.94341117e-01 5.91990427e-01 2.49001051e-01] [6.05658883e-01 4.08009573e-01 2.49001051e-01] [3.69464329e-01 2.37306851e-01 1.71263386e-01] [6.30535671e-01 7.62693149e-01 1.71263386e-01] [6.30535671e-01 2.37306851e-01 8.28736614e-01] [3.69464329e-01 7.62693149e-01 8.28736614e-01] [8.69464329e-01 7.37306851e-01 1.71263386e-01] [1.30535671e-01 2.62693149e-01 1.71263386e-01] [1.30535671e-01 7.37306851e-01 8.28736614e-01] [8.69464329e-01 2.62693149e-01 8.28736614e-01] [6.30535671e-01 7.62693149e-01 8.28736614e-01] [3.69464329e-01 2.37306851e-01 8.28736614e-01] [3.69464329e-01 7.62693149e-01 1.71263386e-01] [6.30535671e-01 2.37306851e-01 1.71263386e-01] [1.30535671e-01 2.62693149e-01 8.28736614e-01] [8.69464329e-01 7.37306851e-01 8.28736614e-01] [8.69464329e-01 2.62693149e-01 1.71263386e-01] [1.30535671e-01 7.37306851e-01 1.71263386e-01] [7.28855713e-01 3.70283354e-37 6.55176357e-36] [2.71144287e-01 6.48358528e-37 0.00000000e+00] [2.28855713e-01 5.00000000e-01 3.94986060e-36] [7.71144287e-01 5.00000000e-01 0.00000000e+00] [8.50519166e-01 0.00000000e+00 2.88385165e-01] [1.49480834e-01 0.00000000e+00 2.88385165e-01] [1.49480834e-01 1.55739868e-37 7.11614835e-01] [8.50519166e-01 0.00000000e+00 7.11614835e-01] [3.50519166e-01 5.00000000e-01 2.88385165e-01] [6.49480834e-01 5.00000000e-01 2.88385165e-01] [6.49480834e-01 5.00000000e-01 7.11614835e-01] [3.50519166e-01 5.00000000e-01 7.11614835e-01] [3.26386633e-01 2.01883744e-01 0.00000000e+00] [6.73613367e-01 7.98116256e-01 2.76622727e-36] [6.73613367e-01 2.01883744e-01 3.31340598e-37] [3.26386633e-01 7.98116256e-01 0.00000000e+00] [8.26386633e-01 7.01883744e-01 0.00000000e+00] [1.73613367e-01 2.98116256e-01 2.48762692e-36] [1.73613367e-01 7.01883744e-01 2.65326172e-37] [8.26386633e-01 2.98116256e-01 0.00000000e+00] [4.18004768e-01 3.03370238e-01 2.87582856e-01] [5.81995232e-01 6.96629762e-01 2.87582856e-01] [5.81995232e-01 3.03370238e-01 7.12417144e-01] [4.18004768e-01 6.96629762e-01 7.12417144e-01] [9.18004768e-01 8.03370238e-01 2.87582856e-01] [8.19952321e-02 1.96629762e-01 2.87582856e-01] [8.19952321e-02 8.03370238e-01 7.12417144e-01] [9.18004768e-01 1.96629762e-01 7.12417144e-01] [5.81995232e-01 6.96629762e-01 7.12417144e-01] [4.18004768e-01 3.03370238e-01 7.12417144e-01] [4.18004768e-01 6.96629762e-01 2.87582856e-01] [5.81995232e-01 3.03370238e-01 2.87582856e-01] [8.19952321e-02 1.96629762e-01 7.12417144e-01] [9.18004768e-01 8.03370238e-01 7.12417144e-01] [9.18004768e-01 1.96629762e-01 2.87582856e-01] [8.19952321e-02 8.03370238e-01 2.87582856e-01]] cellpar = Cell([[19.044504715209246, 4.545602432477753e-37, 0.0], [-4.759670068406848e-37, 14.567735968970384, 0.0], [0.0, 0.0, 7.482001052538774]]) forces = [[ 1.20187722e-28 2.86867844e-66 0.00000000e+00] [ 7.50943528e-67 -2.29838348e-29 0.00000000e+00] [-1.46478786e-28 -3.49620185e-66 0.00000000e+00] [ 1.20187722e-28 -2.29838348e-29 0.00000000e+00] [ 1.08900799e-08 2.59927860e-46 0.00000000e+00] [-1.08900799e-08 -2.59927860e-46 0.00000000e+00] [ 1.08900799e-08 2.59927860e-46 0.00000000e+00] [-1.08900799e-08 -2.59927860e-46 0.00000000e+00] [-7.22305782e-46 2.21073305e-08 8.32193181e-08] [ 7.22305782e-46 -2.21073305e-08 8.32193181e-08] [-7.22305782e-46 2.21073305e-08 -8.32193181e-08] [ 7.22305782e-46 -2.21073305e-08 -8.32193181e-08] [-7.22305782e-46 2.21073305e-08 8.32193181e-08] [ 7.22305782e-46 -2.21073305e-08 8.32193181e-08] [-7.22305782e-46 2.21073305e-08 -8.32193181e-08] [ 7.22305782e-46 -2.21073305e-08 -8.32193181e-08] [ 1.74799219e-09 4.17216287e-47 -4.01577037e-09] [-1.74799219e-09 -4.17216287e-47 -4.01577037e-09] [-1.74799219e-09 -4.17216287e-47 4.01577037e-09] [ 1.74799219e-09 4.17216287e-47 4.01577037e-09] [ 1.74799219e-09 4.17216287e-47 -4.01577037e-09] [-1.74799219e-09 -4.17216287e-47 -4.01577037e-09] [-1.74799219e-09 -4.17216287e-47 4.01577037e-09] [ 1.74799219e-09 4.17216287e-47 4.01577037e-09] [ 2.24224281e-09 -1.35530080e-08 0.00000000e+00] [-2.24224281e-09 1.35530080e-08 0.00000000e+00] [-2.24224281e-09 -1.35530080e-08 0.00000000e+00] [ 2.24224281e-09 1.35530080e-08 0.00000000e+00] [ 2.24224281e-09 -1.35530080e-08 0.00000000e+00] [-2.24224281e-09 1.35530080e-08 0.00000000e+00] [-2.24224281e-09 -1.35530080e-08 0.00000000e+00] [ 2.24224281e-09 1.35530080e-08 0.00000000e+00] [ 1.33023483e-09 -6.59334114e-10 0.00000000e+00] [-1.33023483e-09 6.59334114e-10 0.00000000e+00] [-1.33023483e-09 -6.59334114e-10 0.00000000e+00] [ 1.33023483e-09 6.59334114e-10 0.00000000e+00] [ 1.33023483e-09 -6.59334114e-10 0.00000000e+00] [-1.33023483e-09 6.59334114e-10 0.00000000e+00] [-1.33023483e-09 -6.59334114e-10 0.00000000e+00] [ 1.33023483e-09 6.59334114e-10 0.00000000e+00] [ 6.98456879e-10 -2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 -2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 -2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 -2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 2.61831309e-09 1.03615718e-09] [-6.98456879e-10 2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 -2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 -2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 -2.61831309e-09 1.03615718e-09] [ 6.98456879e-10 2.61831309e-09 -1.03615718e-09] [-6.98456879e-10 -2.61831309e-09 -1.03615718e-09] [-3.88041171e-08 4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 -4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 4.05316440e-09 6.70452299e-08] [-3.88041171e-08 -4.05316440e-09 6.70452299e-08] [-3.88041171e-08 4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 -4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 4.05316440e-09 6.70452299e-08] [-3.88041171e-08 -4.05316440e-09 6.70452299e-08] [ 3.88041171e-08 -4.05316440e-09 6.70452299e-08] [-3.88041171e-08 4.05316440e-09 6.70452299e-08] [-3.88041171e-08 -4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 -4.05316440e-09 6.70452299e-08] [-3.88041171e-08 4.05316440e-09 6.70452299e-08] [-3.88041171e-08 -4.05316440e-09 -6.70452299e-08] [ 3.88041171e-08 4.05316440e-09 -6.70452299e-08] [-8.51205810e-10 -2.03168487e-47 0.00000000e+00] [ 8.51205810e-10 2.03168487e-47 0.00000000e+00] [-8.51205810e-10 -2.03168487e-47 0.00000000e+00] [ 8.51205810e-10 2.03168487e-47 0.00000000e+00] [-3.85383478e-09 -9.19845436e-47 2.21931816e-07] [ 3.85383478e-09 9.19845436e-47 2.21931816e-07] [ 3.85383478e-09 9.19845436e-47 -2.21931816e-07] [-3.85383478e-09 -9.19845436e-47 -2.21931816e-07] [-3.85383478e-09 -9.19845436e-47 2.21931816e-07] [ 3.85383478e-09 9.19845436e-47 2.21931816e-07] [ 3.85383478e-09 9.19845436e-47 -2.21931816e-07] [-3.85383478e-09 -9.19845436e-47 -2.21931816e-07] [ 5.53313096e-09 5.38416917e-09 0.00000000e+00] [-5.53313096e-09 -5.38416917e-09 0.00000000e+00] [-5.53313096e-09 5.38416917e-09 0.00000000e+00] [ 5.53313096e-09 -5.38416917e-09 0.00000000e+00] [ 5.53313096e-09 5.38416917e-09 0.00000000e+00] [-5.53313096e-09 -5.38416917e-09 0.00000000e+00] [-5.53313096e-09 5.38416917e-09 0.00000000e+00] [ 5.53313096e-09 -5.38416917e-09 0.00000000e+00] [ 1.32228422e-08 2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 -2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 -2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 -2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 -2.21693188e-09 3.70276313e-09] [-1.32228422e-08 -2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 -2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 -2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 2.21693188e-09 3.70276313e-09] [ 1.32228422e-08 -2.21693188e-09 -3.70276313e-09] [-1.32228422e-08 2.21693188e-09 -3.70276313e-09]] stress = [-7.93144960e-10 3.22780622e-10 1.79159027e-09 0.00000000e+00 0.00000000e+00 1.42170239e-33] energy per atom = -19.300663444487743 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0