element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_004 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 16:37:07 -481.371475 1.545304 BFGS: 1 16:37:07 -481.774381 0.579020 BFGS: 2 16:37:07 -481.919254 0.494114 BFGS: 3 16:37:07 -482.181147 0.441933 BFGS: 4 16:37:07 -482.220523 0.442410 BFGS: 5 16:37:08 -482.306039 0.452546 BFGS: 6 16:37:08 -482.337875 0.458177 BFGS: 7 16:37:08 -482.390639 0.463488 BFGS: 8 16:37:08 -482.438992 0.461737 BFGS: 9 16:37:08 -482.488905 0.455533 BFGS: 10 16:37:08 -482.539768 0.446624 BFGS: 11 16:37:08 -482.589930 0.436027 BFGS: 12 16:37:08 -482.637884 0.424379 BFGS: 13 16:37:08 -482.682537 0.412106 BFGS: 14 16:37:08 -482.723253 0.399500 BFGS: 15 16:37:09 -482.759808 0.386761 BFGS: 16 16:37:09 -482.792300 0.374027 BFGS: 17 16:37:09 -482.821064 0.361391 BFGS: 18 16:37:09 -482.846588 0.348916 BFGS: 19 16:37:09 -482.869451 0.336642 BFGS: 20 16:37:10 -482.890261 0.324591 BFGS: 21 16:37:10 -482.909606 0.312775 BFGS: 22 16:37:10 -482.928010 0.301193 BFGS: 23 16:37:11 -482.945901 0.289837 BFGS: 24 16:37:11 -482.963601 0.278693 BFGS: 25 16:37:11 -482.981317 0.267740 BFGS: 26 16:37:12 -482.999157 0.256957 BFGS: 27 16:37:12 -483.017142 0.246319 BFGS: 28 16:37:12 -483.035223 0.235800 BFGS: 29 16:37:13 -483.053303 0.225372 BFGS: 30 16:37:13 -483.071260 0.215008 BFGS: 31 16:37:13 -483.088975 0.204678 BFGS: 32 16:37:14 -483.106363 0.194348 BFGS: 33 16:37:14 -483.123408 0.183984 BFGS: 34 16:37:15 -483.140193 0.173545 BFGS: 35 16:37:15 -483.156912 0.162982 BFGS: 36 16:37:15 -483.173834 0.152239 BFGS: 37 16:37:15 -483.191208 0.141245 BFGS: 38 16:37:16 -483.209066 0.129914 BFGS: 39 16:37:16 -483.226971 0.118143 BFGS: 40 16:37:16 -483.243771 0.105834 BFGS: 41 16:37:16 -483.257371 0.093266 BFGS: 42 16:37:17 -483.264104 0.088117 BFGS: 43 16:37:17 -483.269505 0.084479 BFGS: 44 16:37:18 -483.272537 0.081750 BFGS: 45 16:37:18 -483.276645 0.076162 BFGS: 46 16:37:19 -483.280778 0.070054 BFGS: 47 16:37:19 -483.285436 0.074510 BFGS: 48 16:37:19 -483.290890 0.081300 BFGS: 49 16:37:20 -483.297256 0.086485 BFGS: 50 16:37:20 -483.304543 0.088706 BFGS: 51 16:37:20 -483.312419 0.084138 BFGS: 52 16:37:21 -483.316541 0.074613 BFGS: 53 16:37:21 -483.321478 0.069359 BFGS: 54 16:37:21 -483.325010 0.073712 BFGS: 55 16:37:21 -483.328534 0.073196 BFGS: 56 16:37:21 -483.332204 0.066827 BFGS: 57 16:37:22 -483.334711 0.060048 BFGS: 58 16:37:22 -483.336752 0.054031 BFGS: 59 16:37:22 -483.338518 0.058612 BFGS: 60 16:37:23 -483.340087 0.062752 BFGS: 61 16:37:23 -483.341123 0.061806 BFGS: 62 16:37:24 -483.342449 0.055853 BFGS: 63 16:37:24 -483.343341 0.055923 BFGS: 64 16:37:25 -483.344277 0.060419 BFGS: 65 16:37:25 -483.345772 0.064124 BFGS: 66 16:37:25 -483.348895 0.066505 BFGS: 67 16:37:26 -483.353333 0.064992 BFGS: 68 16:37:26 -483.356915 0.062152 BFGS: 69 16:37:26 -483.360399 0.059009 BFGS: 70 16:37:27 -483.363898 0.055850 BFGS: 71 16:37:27 -483.367426 0.052790 BFGS: 72 16:37:27 -483.370975 0.051453 BFGS: 73 16:37:27 -483.374529 0.051691 BFGS: 74 16:37:28 -483.378068 0.051473 BFGS: 75 16:37:28 -483.381572 0.051727 BFGS: 76 16:37:28 -483.385019 0.052085 BFGS: 77 16:37:28 -483.388388 0.051880 BFGS: 78 16:37:29 -483.391658 0.051142 BFGS: 79 16:37:29 -483.394807 0.049901 BFGS: 80 16:37:29 -483.397814 0.048180 BFGS: 81 16:37:30 -483.400659 0.046002 BFGS: 82 16:37:30 -483.403323 0.043383 BFGS: 83 16:37:30 -483.405786 0.040337 BFGS: 84 16:37:30 -483.408030 0.036874 BFGS: 85 16:37:30 -483.410039 0.032997 BFGS: 86 16:37:31 -483.411796 0.028701 BFGS: 87 16:37:31 -483.413286 0.023970 BFGS: 88 16:37:31 -483.414498 0.020816 BFGS: 89 16:37:32 -483.415421 0.019748 BFGS: 90 16:37:32 -483.416057 0.018765 BFGS: 91 16:37:33 -483.416439 0.017933 BFGS: 92 16:37:33 -483.416668 0.017833 BFGS: 93 16:37:33 -483.417699 0.019418 BFGS: 94 16:37:34 -483.418975 0.028080 BFGS: 95 16:37:34 -483.420656 0.035422 BFGS: 96 16:37:34 -483.422074 0.032270 BFGS: 97 16:37:34 -483.423386 0.021127 BFGS: 98 16:37:35 -483.424600 0.012648 BFGS: 99 16:37:35 -483.425231 0.008525 BFGS: 100 16:37:35 -483.425602 0.007871 BFGS: 101 16:37:35 -483.425789 0.006573 BFGS: 102 16:37:36 -483.425830 0.005748 BFGS: 103 16:37:36 -483.425872 0.004984 BFGS: 104 16:37:36 -483.425981 0.005531 BFGS: 105 16:37:36 -483.426153 0.008509 BFGS: 106 16:37:37 -483.426388 0.011130 BFGS: 107 16:37:37 -483.426575 0.009829 BFGS: 108 16:37:37 -483.426660 0.005532 BFGS: 109 16:37:37 -483.426685 0.002410 BFGS: 110 16:37:37 -483.426693 0.001022 BFGS: 111 16:37:38 -483.426695 0.000748 BFGS: 112 16:37:38 -483.426695 0.000544 BFGS: 113 16:37:38 -483.426696 0.000300 BFGS: 114 16:37:39 -483.426696 0.000165 BFGS: 115 16:37:39 -483.426696 0.000116 BFGS: 116 16:37:39 -483.426696 0.000061 BFGS: 117 16:37:40 -483.426696 0.000039 BFGS: 118 16:37:40 -483.426696 0.000015 BFGS: 119 16:37:40 -483.426696 0.000005 BFGS: 120 16:37:40 -483.426696 0.000002 BFGS: 121 16:37:41 -483.426696 0.000001 BFGS: 122 16:37:41 -483.426696 0.000000 BFGS: 123 16:37:41 -483.426696 0.000000 BFGS: 124 16:37:42 -483.426696 0.000000 BFGS: 125 16:37:42 -483.426696 0.000000 BFGS: 126 16:37:42 -483.426696 0.000000 BFGS: 127 16:37:43 -483.426696 0.000000 BFGS: 128 16:37:43 -483.426696 0.000000 BFGS: 129 16:37:43 -483.426696 0.000000 BFGS: 130 16:37:44 -483.426696 0.000000 Minimization converged after 130 steps. Maximum force component: 6.514094414919457e-09 eV/Angstrom Maximum stress component: 3.250533178760337e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 7.69364471e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89955450e-01 9.42523869e-01] [6.42179101e-33 8.10044550e-01 9.42523869e-01] [3.10044550e-01 5.00000000e-01 4.42523869e-01] [6.89955450e-01 5.00000000e-01 4.42523869e-01] [5.00000000e-01 6.89955450e-01 5.57476131e-01] [5.00000000e-01 3.10044550e-01 5.57476131e-01] [1.89955450e-01 0.00000000e+00 5.74761307e-02] [8.10044550e-01 9.69363675e-34 5.74761307e-02] [1.39469500e-34 1.21003755e-01 8.46249274e-01] [0.00000000e+00 8.78996245e-01 8.46249274e-01] [3.78996245e-01 5.00000000e-01 3.46249274e-01] [6.21003755e-01 5.00000000e-01 3.46249274e-01] [5.00000000e-01 6.21003755e-01 6.53750726e-01] [5.00000000e-01 3.78996245e-01 6.53750726e-01] [1.21003755e-01 1.52817332e-32 1.53750726e-01] [8.78996245e-01 0.00000000e+00 1.53750726e-01] [2.09883037e-32 3.82274527e-01 5.21719374e-01] [0.00000000e+00 6.17725473e-01 5.21719374e-01] [1.17725473e-01 5.00000000e-01 2.17193745e-02] [8.82274527e-01 5.00000000e-01 2.17193745e-02] [5.00000000e-01 8.82274527e-01 9.78280626e-01] [5.00000000e-01 1.17725473e-01 9.78280626e-01] [3.82274527e-01 0.00000000e+00 4.78280626e-01] [6.17725473e-01 0.00000000e+00 4.78280626e-01] [0.00000000e+00 2.25726176e-01 5.96674921e-01] [9.15187144e-33 7.74273824e-01 5.96674921e-01] [2.74273824e-01 5.00000000e-01 9.66749208e-02] [7.25726176e-01 5.00000000e-01 9.66749208e-02] [5.00000000e-01 7.25726176e-01 9.03325079e-01] [5.00000000e-01 2.74273824e-01 9.03325079e-01] [2.25726176e-01 0.00000000e+00 4.03325079e-01] [7.74273824e-01 4.86582550e-33 4.03325079e-01] [1.16969952e-32 3.83189301e-01 6.70092503e-01] [1.00335113e-32 6.16810699e-01 6.70092503e-01] [1.16810699e-01 5.00000000e-01 1.70092503e-01] [8.83189301e-01 5.00000000e-01 1.70092503e-01] [5.00000000e-01 8.83189301e-01 8.29907497e-01] [5.00000000e-01 1.16810699e-01 8.29907497e-01] [3.83189301e-01 6.23433893e-33 3.29907497e-01] [6.16810699e-01 0.00000000e+00 3.29907497e-01] [1.84347014e-01 3.14103569e-01 4.68851178e-01] [8.15652986e-01 6.85896431e-01 4.68851178e-01] [1.85896431e-01 6.84347014e-01 9.68851178e-01] [8.14103569e-01 3.15652986e-01 9.68851178e-01] [3.15652986e-01 8.14103569e-01 3.11488220e-02] [6.84347014e-01 1.85896431e-01 3.11488220e-02] [3.14103569e-01 1.84347014e-01 5.31148822e-01] [6.85896431e-01 8.15652986e-01 5.31148822e-01] [3.15652986e-01 1.85896431e-01 3.11488220e-02] [6.84347014e-01 8.14103569e-01 3.11488220e-02] [3.14103569e-01 8.15652986e-01 5.31148822e-01] [6.85896431e-01 1.84347014e-01 5.31148822e-01] [1.84347014e-01 6.85896431e-01 4.68851178e-01] [8.15652986e-01 3.14103569e-01 4.68851178e-01] [1.85896431e-01 3.15652986e-01 9.68851178e-01] [8.14103569e-01 6.84347014e-01 9.68851178e-01] [2.02831195e-01 1.18338593e-01 6.14411206e-01] [7.97168805e-01 8.81661407e-01 6.14411206e-01] [3.81661407e-01 7.02831195e-01 1.14411206e-01] [6.18338593e-01 2.97168805e-01 1.14411206e-01] [2.97168805e-01 6.18338593e-01 8.85588794e-01] [7.02831195e-01 3.81661407e-01 8.85588794e-01] [1.18338593e-01 2.02831195e-01 3.85588794e-01] [8.81661407e-01 7.97168805e-01 3.85588794e-01] [2.97168805e-01 3.81661407e-01 8.85588794e-01] [7.02831195e-01 6.18338593e-01 8.85588794e-01] [1.18338593e-01 7.97168805e-01 3.85588794e-01] [8.81661407e-01 2.02831195e-01 3.85588794e-01] [2.02831195e-01 8.81661407e-01 6.14411206e-01] [7.97168805e-01 1.18338593e-01 6.14411206e-01] [3.81661407e-01 2.97168805e-01 1.14411206e-01] [6.18338593e-01 7.02831195e-01 1.14411206e-01] [3.27894934e-01 2.36066124e-01 6.83516532e-01] [6.72105066e-01 7.63933876e-01 6.83516532e-01] [2.63933876e-01 8.27894934e-01 1.83516532e-01] [7.36066124e-01 1.72105066e-01 1.83516532e-01] [1.72105066e-01 7.36066124e-01 8.16483468e-01] [8.27894934e-01 2.63933876e-01 8.16483468e-01] [2.36066124e-01 3.27894934e-01 3.16483468e-01] [7.63933876e-01 6.72105066e-01 3.16483468e-01] [1.72105066e-01 2.63933876e-01 8.16483468e-01] [8.27894934e-01 7.36066124e-01 8.16483468e-01] [2.36066124e-01 6.72105066e-01 3.16483468e-01] [7.63933876e-01 3.27894934e-01 3.16483468e-01] [3.27894934e-01 7.63933876e-01 6.83516532e-01] [6.72105066e-01 2.36066124e-01 6.83516532e-01] [2.63933876e-01 1.72105066e-01 1.83516532e-01] [7.36066124e-01 8.27894934e-01 1.83516532e-01] [1.84113218e-01 3.83954973e-01 7.29424747e-01] [8.15886782e-01 6.16045027e-01 7.29424747e-01] [1.16045027e-01 6.84113218e-01 2.29424747e-01] [8.83954973e-01 3.15886782e-01 2.29424747e-01] [3.15886782e-01 8.83954973e-01 7.70575253e-01] [6.84113218e-01 1.16045027e-01 7.70575253e-01] [3.83954973e-01 1.84113218e-01 2.70575253e-01] [6.16045027e-01 8.15886782e-01 2.70575253e-01] [3.15886782e-01 1.16045027e-01 7.70575253e-01] [6.84113218e-01 8.83954973e-01 7.70575253e-01] [3.83954973e-01 8.15886782e-01 2.70575253e-01] [6.16045027e-01 1.84113218e-01 2.70575253e-01] [1.84113218e-01 6.16045027e-01 7.29424747e-01] [8.15886782e-01 3.83954973e-01 7.29424747e-01] [1.16045027e-01 3.15886782e-01 2.29424747e-01] [8.83954973e-01 6.84113218e-01 2.29424747e-01]] cellpar = Cell([[10.132670506153497, -3.248413922974184e-36, 4.543468025390441e-38], [1.761957124961802e-36, 10.132670506153499, 6.380977879825522e-18], [-4.915903617011285e-37, 1.4977483853397976e-17, 23.361380830877962]]) forces = [[-7.49368840e-31 1.24894807e-31 7.86516248e-50] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.95641844e-46 4.07216003e-09 5.92165596e-10] [-4.99579227e-31 -4.07216003e-09 5.92165596e-10] [-4.07216003e-09 3.80149683e-28 5.92165596e-10] [ 4.07216003e-09 3.80149683e-28 5.92165596e-10] [-9.99158453e-31 4.07216003e-09 -5.92165596e-10] [-6.95641844e-46 -4.07216003e-09 -5.92165596e-10] [ 4.07216003e-09 -3.79650104e-28 -5.92165596e-10] [-4.07216003e-09 -3.79650104e-28 -5.92165596e-10] [-4.99579227e-31 6.51409441e-09 -3.17836730e-09] [ 2.49789613e-31 -6.51409441e-09 -3.17836730e-09] [-6.51409441e-09 -2.03782894e-27 -3.17836730e-09] [ 6.51409441e-09 -2.03803189e-27 -3.17836730e-09] [ 1.06584560e-45 6.51409441e-09 3.17836730e-09] [-2.49789613e-31 -6.51409441e-09 3.17836730e-09] [ 6.51409441e-09 2.03771966e-27 3.17836730e-09] [-6.51409441e-09 2.03796944e-27 3.17836730e-09] [ 4.60238982e-46 3.23717088e-09 4.87901858e-09] [ 2.49789613e-31 -3.23717088e-09 4.87901858e-09] [-3.23717088e-09 3.12754420e-27 4.87901858e-09] [ 3.23717088e-09 3.12804378e-27 4.87901858e-09] [ 6.65576032e-46 3.23717088e-09 -4.87901858e-09] [-4.60238982e-46 -3.23717088e-09 -4.87901858e-09] [ 3.23717088e-09 -3.12791888e-27 -4.87901858e-09] [-3.23717088e-09 -3.12760665e-27 -4.87901858e-09] [ 4.99579227e-31 1.55732278e-09 -5.68127637e-09] [ 4.99579227e-31 -1.55732278e-09 -5.68127637e-09] [-1.55732278e-09 -3.64138935e-27 -5.68127637e-09] [ 1.55732278e-09 -3.64138935e-27 -5.68127637e-09] [ 1.51250541e-46 1.55732278e-09 5.68127637e-09] [-3.90351194e-46 -1.55732278e-09 5.68127637e-09] [ 1.55732278e-09 3.64193577e-27 5.68127637e-09] [-1.55732278e-09 3.64287638e-27 5.68127637e-09] [ 9.99158453e-31 -2.04079174e-09 3.61021552e-09] [ 9.99158453e-31 2.04079174e-09 3.61021552e-09] [ 2.04079174e-09 2.31458684e-27 3.61021552e-09] [-2.04079174e-09 2.31458684e-27 3.61021552e-09] [ 7.49368840e-31 -2.04079174e-09 -3.61021552e-09] [ 1.24894807e-30 2.04079174e-09 -3.61021552e-09] [-2.04079174e-09 -2.31458684e-27 -3.61021552e-09] [ 2.04079174e-09 -2.31458684e-27 -3.61021552e-09] [ 3.70071861e-09 3.70491681e-09 -1.53212515e-09] [-3.70071861e-09 -3.70491681e-09 -1.53212515e-09] [-3.70491681e-09 3.70071861e-09 -1.53212515e-09] [ 3.70491681e-09 -3.70071861e-09 -1.53212515e-09] [-3.70071861e-09 3.70491681e-09 1.53212515e-09] [ 3.70071861e-09 -3.70491681e-09 1.53212515e-09] [ 3.70491681e-09 3.70071861e-09 1.53212515e-09] [-3.70491681e-09 -3.70071861e-09 1.53212515e-09] [-3.70071861e-09 -3.70491681e-09 1.53212515e-09] [ 3.70071861e-09 3.70491681e-09 1.53212515e-09] [ 3.70491681e-09 -3.70071861e-09 1.53212515e-09] [-3.70491681e-09 3.70071861e-09 1.53212515e-09] [ 3.70071861e-09 -3.70491681e-09 -1.53212515e-09] [-3.70071861e-09 3.70491681e-09 -1.53212515e-09] [-3.70491681e-09 -3.70071861e-09 -1.53212515e-09] [ 3.70491681e-09 3.70071861e-09 -1.53212515e-09] [ 8.23788636e-10 -1.73564761e-09 4.18722791e-09] [-8.23788636e-10 1.73564761e-09 4.18722791e-09] [ 1.73564761e-09 8.23788636e-10 4.18722791e-09] [-1.73564761e-09 -8.23788636e-10 4.18722791e-09] [-8.23788636e-10 -1.73564761e-09 -4.18722791e-09] [ 8.23788636e-10 1.73564761e-09 -4.18722791e-09] [-1.73564761e-09 8.23788636e-10 -4.18722791e-09] [ 1.73564761e-09 -8.23788636e-10 -4.18722791e-09] [-8.23788636e-10 1.73564761e-09 -4.18722791e-09] [ 8.23788636e-10 -1.73564761e-09 -4.18722791e-09] [-1.73564761e-09 -8.23788636e-10 -4.18722791e-09] [ 1.73564761e-09 8.23788636e-10 -4.18722791e-09] [ 8.23788636e-10 1.73564761e-09 4.18722791e-09] [-8.23788636e-10 -1.73564761e-09 4.18722791e-09] [ 1.73564761e-09 -8.23788636e-10 4.18722791e-09] [-1.73564761e-09 8.23788636e-10 4.18722791e-09] [ 5.16516833e-09 -1.74862540e-09 -5.59115028e-09] [-5.16516833e-09 1.74862540e-09 -5.59115028e-09] [ 1.74862540e-09 5.16516833e-09 -5.59115028e-09] [-1.74862540e-09 -5.16516833e-09 -5.59115028e-09] [-5.16516833e-09 -1.74862540e-09 5.59115028e-09] [ 5.16516833e-09 1.74862540e-09 5.59115028e-09] [-1.74862540e-09 5.16516833e-09 5.59115028e-09] [ 1.74862540e-09 -5.16516833e-09 5.59115028e-09] [-5.16516833e-09 1.74862540e-09 5.59115028e-09] [ 5.16516833e-09 -1.74862540e-09 5.59115028e-09] [-1.74862540e-09 -5.16516833e-09 5.59115028e-09] [ 1.74862540e-09 5.16516833e-09 5.59115028e-09] [ 5.16516833e-09 1.74862540e-09 -5.59115028e-09] [-5.16516833e-09 -1.74862540e-09 -5.59115028e-09] [ 1.74862540e-09 -5.16516833e-09 -5.59115028e-09] [-1.74862540e-09 5.16516833e-09 -5.59115028e-09] [-3.13289002e-09 -3.69704845e-09 2.46916653e-09] [ 3.13289002e-09 3.69704845e-09 2.46916653e-09] [ 3.69704845e-09 -3.13289002e-09 2.46916653e-09] [-3.69704845e-09 3.13289002e-09 2.46916653e-09] [ 3.13289002e-09 -3.69704845e-09 -2.46916653e-09] [-3.13289002e-09 3.69704845e-09 -2.46916653e-09] [-3.69704845e-09 -3.13289002e-09 -2.46916653e-09] [ 3.69704845e-09 3.13289002e-09 -2.46916653e-09] [ 3.13289002e-09 3.69704845e-09 -2.46916653e-09] [-3.13289002e-09 -3.69704845e-09 -2.46916653e-09] [-3.69704845e-09 3.13289002e-09 -2.46916653e-09] [ 3.69704845e-09 -3.13289002e-09 -2.46916653e-09] [-3.13289002e-09 3.69704845e-09 2.46916653e-09] [ 3.13289002e-09 -3.69704845e-09 2.46916653e-09] [ 3.69704845e-09 3.13289002e-09 2.46916653e-09] [-3.69704845e-09 -3.13289002e-09 2.46916653e-09]] stress = [ 2.41988436e-11 2.41988436e-11 3.25053318e-11 -9.48558825e-27 -2.08285013e-34 5.33141930e-50] energy per atom = -4.560629206516595 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0