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 09:50:00 -481.371475 1.545304 BFGS: 1 09:50:00 -481.774381 0.579020 BFGS: 2 09:50:00 -481.919254 0.494114 BFGS: 3 09:50:00 -482.181147 0.441933 BFGS: 4 09:50:00 -482.220523 0.442410 BFGS: 5 09:50:00 -482.306039 0.452546 BFGS: 6 09:50:00 -482.337875 0.458177 BFGS: 7 09:50:00 -482.390639 0.463488 BFGS: 8 09:50:00 -482.438992 0.461737 BFGS: 9 09:50:01 -482.488905 0.455533 BFGS: 10 09:50:01 -482.539768 0.446624 BFGS: 11 09:50:01 -482.589930 0.436027 BFGS: 12 09:50:01 -482.637884 0.424379 BFGS: 13 09:50:01 -482.682537 0.412106 BFGS: 14 09:50:01 -482.723253 0.399500 BFGS: 15 09:50:01 -482.759808 0.386761 BFGS: 16 09:50:01 -482.792300 0.374027 BFGS: 17 09:50:01 -482.821064 0.361391 BFGS: 18 09:50:01 -482.846588 0.348916 BFGS: 19 09:50:01 -482.869451 0.336642 BFGS: 20 09:50:01 -482.890261 0.324591 BFGS: 21 09:50:01 -482.909606 0.312775 BFGS: 22 09:50:02 -482.928010 0.301193 BFGS: 23 09:50:02 -482.945901 0.289837 BFGS: 24 09:50:02 -482.963601 0.278693 BFGS: 25 09:50:03 -482.981317 0.267740 BFGS: 26 09:50:03 -482.999157 0.256957 BFGS: 27 09:50:03 -483.017142 0.246319 BFGS: 28 09:50:03 -483.035223 0.235800 BFGS: 29 09:50:04 -483.053303 0.225372 BFGS: 30 09:50:04 -483.071260 0.215008 BFGS: 31 09:50:04 -483.088975 0.204678 BFGS: 32 09:50:04 -483.106363 0.194348 BFGS: 33 09:50:05 -483.123408 0.183984 BFGS: 34 09:50:05 -483.140193 0.173545 BFGS: 35 09:50:05 -483.156912 0.162982 BFGS: 36 09:50:06 -483.173834 0.152239 BFGS: 37 09:50:06 -483.191208 0.141245 BFGS: 38 09:50:06 -483.209066 0.129914 BFGS: 39 09:50:06 -483.226971 0.118143 BFGS: 40 09:50:07 -483.243771 0.105834 BFGS: 41 09:50:07 -483.257371 0.093266 BFGS: 42 09:50:07 -483.264104 0.088117 BFGS: 43 09:50:07 -483.269505 0.084479 BFGS: 44 09:50:08 -483.272537 0.081750 BFGS: 45 09:50:08 -483.276645 0.076162 BFGS: 46 09:50:08 -483.280778 0.070054 BFGS: 47 09:50:08 -483.285436 0.074510 BFGS: 48 09:50:08 -483.290890 0.081300 BFGS: 49 09:50:09 -483.297256 0.086485 BFGS: 50 09:50:09 -483.304543 0.088706 BFGS: 51 09:50:09 -483.312419 0.084138 BFGS: 52 09:50:09 -483.316541 0.074613 BFGS: 53 09:50:09 -483.321478 0.069359 BFGS: 54 09:50:09 -483.325010 0.073712 BFGS: 55 09:50:10 -483.328534 0.073196 BFGS: 56 09:50:10 -483.332204 0.066827 BFGS: 57 09:50:10 -483.334711 0.060048 BFGS: 58 09:50:10 -483.336752 0.054031 BFGS: 59 09:50:10 -483.338518 0.058612 BFGS: 60 09:50:11 -483.340087 0.062752 BFGS: 61 09:50:11 -483.341123 0.061806 BFGS: 62 09:50:11 -483.342449 0.055853 BFGS: 63 09:50:11 -483.343341 0.055923 BFGS: 64 09:50:11 -483.344277 0.060419 BFGS: 65 09:50:12 -483.345772 0.064124 BFGS: 66 09:50:12 -483.348895 0.066505 BFGS: 67 09:50:12 -483.353333 0.064992 BFGS: 68 09:50:12 -483.356915 0.062152 BFGS: 69 09:50:12 -483.360399 0.059009 BFGS: 70 09:50:13 -483.363898 0.055850 BFGS: 71 09:50:13 -483.367426 0.052790 BFGS: 72 09:50:13 -483.370975 0.051453 BFGS: 73 09:50:13 -483.374529 0.051691 BFGS: 74 09:50:13 -483.378068 0.051473 BFGS: 75 09:50:14 -483.381572 0.051727 BFGS: 76 09:50:14 -483.385019 0.052085 BFGS: 77 09:50:14 -483.388388 0.051880 BFGS: 78 09:50:14 -483.391658 0.051142 BFGS: 79 09:50:14 -483.394807 0.049901 BFGS: 80 09:50:15 -483.397814 0.048180 BFGS: 81 09:50:15 -483.400659 0.046002 BFGS: 82 09:50:15 -483.403323 0.043383 BFGS: 83 09:50:15 -483.405786 0.040337 BFGS: 84 09:50:15 -483.408030 0.036874 BFGS: 85 09:50:16 -483.410039 0.032997 BFGS: 86 09:50:16 -483.411796 0.028701 BFGS: 87 09:50:16 -483.413286 0.023970 BFGS: 88 09:50:16 -483.414498 0.020816 BFGS: 89 09:50:16 -483.415421 0.019748 BFGS: 90 09:50:16 -483.416057 0.018765 BFGS: 91 09:50:16 -483.416439 0.017933 BFGS: 92 09:50:17 -483.416668 0.017833 BFGS: 93 09:50:17 -483.417699 0.019418 BFGS: 94 09:50:17 -483.418975 0.028080 BFGS: 95 09:50:17 -483.420656 0.035422 BFGS: 96 09:50:17 -483.422074 0.032270 BFGS: 97 09:50:17 -483.423386 0.021127 BFGS: 98 09:50:17 -483.424600 0.012648 BFGS: 99 09:50:18 -483.425231 0.008525 BFGS: 100 09:50:18 -483.425602 0.007871 BFGS: 101 09:50:18 -483.425789 0.006573 BFGS: 102 09:50:18 -483.425830 0.005748 BFGS: 103 09:50:18 -483.425872 0.004984 BFGS: 104 09:50:18 -483.425981 0.005531 BFGS: 105 09:50:19 -483.426153 0.008509 BFGS: 106 09:50:19 -483.426388 0.011130 BFGS: 107 09:50:19 -483.426575 0.009829 BFGS: 108 09:50:19 -483.426660 0.005532 BFGS: 109 09:50:19 -483.426685 0.002410 BFGS: 110 09:50:19 -483.426693 0.001022 BFGS: 111 09:50:19 -483.426695 0.000748 BFGS: 112 09:50:19 -483.426695 0.000544 BFGS: 113 09:50:20 -483.426696 0.000300 BFGS: 114 09:50:20 -483.426696 0.000165 BFGS: 115 09:50:20 -483.426696 0.000116 BFGS: 116 09:50:20 -483.426696 0.000061 BFGS: 117 09:50:20 -483.426696 0.000039 BFGS: 118 09:50:20 -483.426696 0.000015 BFGS: 119 09:50:21 -483.426696 0.000005 BFGS: 120 09:50:21 -483.426696 0.000002 BFGS: 121 09:50:21 -483.426696 0.000001 BFGS: 122 09:50:21 -483.426696 0.000000 BFGS: 123 09:50:21 -483.426696 0.000000 BFGS: 124 09:50:22 -483.426696 0.000000 BFGS: 125 09:50:22 -483.426696 0.000000 BFGS: 126 09:50:22 -483.426696 0.000000 BFGS: 127 09:50:22 -483.426696 0.000000 BFGS: 128 09:50:22 -483.426696 0.000000 BFGS: 129 09:50:22 -483.426696 0.000000 BFGS: 130 09:50:22 -483.426696 0.000000 Minimization converged after 130 steps. Maximum force component: 6.514073398310866e-09 eV/Angstrom Maximum stress component: 3.250505110010349e-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 = [[1.69826876e-33 0.00000000e+00 2.31564435e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.85063138e-33 1.89955450e-01 9.42523869e-01] [4.39225783e-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 0.00000000e+00 5.74761307e-02] [0.00000000e+00 1.21003755e-01 8.46249274e-01] [1.01970371e-33 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 0.00000000e+00 1.53750726e-01] [8.78996245e-01 0.00000000e+00 1.53750726e-01] [6.44061836e-33 3.82274527e-01 5.21719374e-01] [1.48780459e-32 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] [1.79228388e-32 2.25726176e-01 5.96674921e-01] [0.00000000e+00 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 1.20576486e-33 4.03325079e-01] [7.74273824e-01 0.00000000e+00 4.03325079e-01] [1.00992508e-32 3.83189301e-01 6.70092503e-01] [3.02931400e-33 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 0.00000000e+00 3.29907497e-01] [6.16810699e-01 1.32301510e-32 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([[10.132670506153495, -1.7581243430743776e-36, 1.4519510936855568e-39], [1.4736302784614962e-36, 10.132670506153497, 1.0767209020480864e-19], [-1.570969927219919e-38, 2.510121278391386e-19, 23.361380830877955]]) forces = [[-4.99579227e-31 9.99158453e-31 1.72770750e-30] [ 7.49368840e-31 -4.99579227e-31 -2.30361000e-30] [ 5.91828865e-46 4.07214879e-09 5.92156485e-10] [ 1.49873768e-30 -4.07214879e-09 5.92156485e-10] [-4.07214879e-09 6.11278204e-30 5.92156485e-10] [ 4.07214879e-09 6.11278204e-30 5.92156485e-10] [-6.24474033e-31 4.07214879e-09 -5.92156485e-10] [-5.91828865e-46 -4.07214879e-09 -5.92156485e-10] [ 4.07214879e-09 -7.36173010e-30 -5.92156485e-10] [-4.07214879e-09 -6.36257165e-30 -5.92156485e-10] [-9.99158453e-31 6.51407340e-09 -3.17835267e-09] [-9.99158453e-31 -6.51407340e-09 -3.17835267e-09] [-6.51407340e-09 -3.51497540e-29 -3.17835267e-09] [ 6.51407340e-09 -3.51497540e-29 -3.17835267e-09] [ 4.99579227e-31 6.51407340e-09 3.17835267e-09] [-4.99579227e-31 -6.51407340e-09 3.17835267e-09] [ 6.51407340e-09 3.51497540e-29 3.17835267e-09] [-6.51407340e-09 3.41505955e-29 3.17835267e-09] [ 4.67507207e-46 3.23713579e-09 4.87899881e-09] [-4.74069114e-46 -3.23713579e-09 4.87899881e-09] [-3.23713579e-09 5.24236081e-29 4.87899881e-09] [ 3.23713579e-09 5.24236081e-29 4.87899881e-09] [ 4.74069114e-46 3.23713579e-09 -4.87899881e-09] [-4.67507207e-46 -3.23713579e-09 -4.87899881e-09] [ 3.23713579e-09 -5.14244497e-29 -4.87899881e-09] [-3.23713579e-09 -5.24236081e-29 -4.87899881e-09] [-9.99158453e-31 1.55733777e-09 -5.68127915e-09] [ 9.99158453e-31 -1.55733777e-09 -5.68127915e-09] [-1.55733777e-09 -6.30422243e-29 -5.68127915e-09] [ 1.55733777e-09 -6.10439074e-29 -5.68127915e-09] [-4.99579227e-31 1.55733777e-09 5.68127915e-09] [ 7.49368840e-31 -1.55733777e-09 5.68127915e-09] [ 1.55733777e-09 6.10439074e-29 5.68127915e-09] [-1.55733777e-09 6.30422243e-29 5.68127915e-09] [-6.24474033e-31 -2.04079498e-09 3.61019713e-09] [ 2.49789613e-31 2.04079498e-09 3.61019713e-09] [ 2.04079498e-09 3.87906550e-29 3.61019713e-09] [-2.04079498e-09 3.77914965e-29 3.61019713e-09] [-4.99579227e-31 -2.04079498e-09 -3.61019713e-09] [-9.99158453e-31 2.04079498e-09 -3.61019713e-09] [-2.04079498e-09 -3.77914965e-29 -3.61019713e-09] [ 2.04079498e-09 -3.87906550e-29 -3.61019713e-09] [ 3.70073205e-09 3.70491009e-09 -1.53205035e-09] [-3.70073205e-09 -3.70491009e-09 -1.53205035e-09] [-3.70491009e-09 3.70073205e-09 -1.53205035e-09] [ 3.70491009e-09 -3.70073205e-09 -1.53205035e-09] [-3.70073205e-09 3.70491009e-09 1.53205035e-09] [ 3.70073205e-09 -3.70491009e-09 1.53205035e-09] [ 3.70491009e-09 3.70073205e-09 1.53205035e-09] [-3.70491009e-09 -3.70073205e-09 1.53205035e-09] [-3.70073205e-09 -3.70491009e-09 1.53205035e-09] [ 3.70073205e-09 3.70491009e-09 1.53205035e-09] [ 3.70491009e-09 -3.70073205e-09 1.53205035e-09] [-3.70491009e-09 3.70073205e-09 1.53205035e-09] [ 3.70073205e-09 -3.70491009e-09 -1.53205035e-09] [-3.70073205e-09 3.70491009e-09 -1.53205035e-09] [-3.70491009e-09 -3.70073205e-09 -1.53205035e-09] [ 3.70491009e-09 3.70073205e-09 -1.53205035e-09] [ 8.23775729e-10 -1.73565171e-09 4.18725672e-09] [-8.23775729e-10 1.73565171e-09 4.18725672e-09] [ 1.73565171e-09 8.23775729e-10 4.18725672e-09] [-1.73565171e-09 -8.23775729e-10 4.18725672e-09] [-8.23775729e-10 -1.73565171e-09 -4.18725672e-09] [ 8.23775729e-10 1.73565171e-09 -4.18725672e-09] [-1.73565171e-09 8.23775729e-10 -4.18725672e-09] [ 1.73565171e-09 -8.23775729e-10 -4.18725672e-09] [-8.23775729e-10 1.73565171e-09 -4.18725672e-09] [ 8.23775729e-10 -1.73565171e-09 -4.18725672e-09] [-1.73565171e-09 -8.23775729e-10 -4.18725672e-09] [ 1.73565171e-09 8.23775729e-10 -4.18725672e-09] [ 8.23775729e-10 1.73565171e-09 4.18725672e-09] [-8.23775729e-10 -1.73565171e-09 4.18725672e-09] [ 1.73565171e-09 -8.23775729e-10 4.18725672e-09] [-1.73565171e-09 8.23775729e-10 4.18725672e-09] [ 5.16514834e-09 -1.74862688e-09 -5.59113248e-09] [-5.16514834e-09 1.74862688e-09 -5.59113248e-09] [ 1.74862688e-09 5.16514834e-09 -5.59113248e-09] [-1.74862688e-09 -5.16514834e-09 -5.59113248e-09] [-5.16514834e-09 -1.74862688e-09 5.59113248e-09] [ 5.16514834e-09 1.74862688e-09 5.59113248e-09] [-1.74862688e-09 5.16514834e-09 5.59113248e-09] [ 1.74862688e-09 -5.16514834e-09 5.59113248e-09] [-5.16514834e-09 1.74862688e-09 5.59113248e-09] [ 5.16514834e-09 -1.74862688e-09 5.59113248e-09] [-1.74862688e-09 -5.16514834e-09 5.59113248e-09] [ 1.74862688e-09 5.16514834e-09 5.59113248e-09] [ 5.16514834e-09 1.74862688e-09 -5.59113248e-09] [-5.16514834e-09 -1.74862688e-09 -5.59113248e-09] [ 1.74862688e-09 -5.16514834e-09 -5.59113248e-09] [-1.74862688e-09 5.16514834e-09 -5.59113248e-09] [-3.13288146e-09 -3.69705099e-09 2.46916263e-09] [ 3.13288146e-09 3.69705099e-09 2.46916263e-09] [ 3.69705099e-09 -3.13288146e-09 2.46916263e-09] [-3.69705099e-09 3.13288146e-09 2.46916263e-09] [ 3.13288146e-09 -3.69705099e-09 -2.46916263e-09] [-3.13288146e-09 3.69705099e-09 -2.46916263e-09] [-3.69705099e-09 -3.13288146e-09 -2.46916263e-09] [ 3.69705099e-09 3.13288146e-09 -2.46916263e-09] [ 3.13288146e-09 3.69705099e-09 -2.46916263e-09] [-3.13288146e-09 -3.69705099e-09 -2.46916263e-09] [-3.69705099e-09 3.13288146e-09 -2.46916263e-09] [ 3.69705099e-09 -3.13288146e-09 -2.46916263e-09] [-3.13288146e-09 3.69705099e-09 2.46916263e-09] [ 3.13288146e-09 -3.69705099e-09 2.46916263e-09] [ 3.69705099e-09 3.13288146e-09 2.46916263e-09] [-3.69705099e-09 -3.13288146e-09 2.46916263e-09]] stress = [ 2.41985496e-11 2.41985496e-11 3.25050511e-11 -3.02737095e-27 -9.99175060e-50 -2.27751264e-64] 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