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 17:25:43 -481.371475 1.5453 BFGS: 1 17:25:44 -481.774381 0.5790 BFGS: 2 17:25:44 -481.919254 0.4941 BFGS: 3 17:25:45 -482.181147 0.4419 BFGS: 4 17:25:45 -482.220523 0.4424 BFGS: 5 17:25:45 -482.306039 0.4525 BFGS: 6 17:25:46 -482.337875 0.4582 BFGS: 7 17:25:46 -482.390639 0.4635 BFGS: 8 17:25:46 -482.438992 0.4617 BFGS: 9 17:25:47 -482.488905 0.4555 BFGS: 10 17:25:47 -482.539768 0.4466 BFGS: 11 17:25:47 -482.589930 0.4360 BFGS: 12 17:25:48 -482.637884 0.4244 BFGS: 13 17:25:48 -482.682537 0.4121 BFGS: 14 17:25:48 -482.723253 0.3995 BFGS: 15 17:25:48 -482.759808 0.3868 BFGS: 16 17:25:48 -482.792300 0.3740 BFGS: 17 17:25:48 -482.821064 0.3614 BFGS: 18 17:25:49 -482.846588 0.3489 BFGS: 19 17:25:49 -482.869451 0.3366 BFGS: 20 17:25:49 -482.890261 0.3246 BFGS: 21 17:25:49 -482.909606 0.3128 BFGS: 22 17:25:49 -482.928010 0.3012 BFGS: 23 17:25:50 -482.945901 0.2898 BFGS: 24 17:25:50 -482.963601 0.2787 BFGS: 25 17:25:50 -482.981317 0.2677 BFGS: 26 17:25:50 -482.999157 0.2570 BFGS: 27 17:25:50 -483.017142 0.2463 BFGS: 28 17:25:50 -483.035223 0.2358 BFGS: 29 17:25:51 -483.053303 0.2254 BFGS: 30 17:25:51 -483.071260 0.2150 BFGS: 31 17:25:51 -483.088975 0.2047 BFGS: 32 17:25:51 -483.106363 0.1943 BFGS: 33 17:25:51 -483.123408 0.1840 BFGS: 34 17:25:51 -483.140193 0.1735 BFGS: 35 17:25:51 -483.156912 0.1630 BFGS: 36 17:25:51 -483.173834 0.1522 BFGS: 37 17:25:51 -483.191208 0.1412 BFGS: 38 17:25:52 -483.209066 0.1299 BFGS: 39 17:25:52 -483.226971 0.1181 BFGS: 40 17:25:52 -483.243771 0.1058 BFGS: 41 17:25:52 -483.257371 0.0933 BFGS: 42 17:25:52 -483.264104 0.0881 BFGS: 43 17:25:52 -483.269505 0.0845 BFGS: 44 17:25:53 -483.272537 0.0817 BFGS: 45 17:25:53 -483.276645 0.0762 BFGS: 46 17:25:53 -483.280778 0.0701 BFGS: 47 17:25:53 -483.285436 0.0745 BFGS: 48 17:25:54 -483.290890 0.0813 BFGS: 49 17:25:54 -483.297256 0.0865 BFGS: 50 17:25:54 -483.304543 0.0887 BFGS: 51 17:25:54 -483.312419 0.0841 BFGS: 52 17:25:54 -483.316541 0.0746 BFGS: 53 17:25:54 -483.321478 0.0694 BFGS: 54 17:25:54 -483.325010 0.0737 BFGS: 55 17:25:55 -483.328534 0.0732 BFGS: 56 17:25:55 -483.332204 0.0668 BFGS: 57 17:25:55 -483.334711 0.0600 BFGS: 58 17:25:55 -483.336752 0.0540 BFGS: 59 17:25:55 -483.338518 0.0586 BFGS: 60 17:25:55 -483.340087 0.0628 BFGS: 61 17:25:55 -483.341123 0.0618 BFGS: 62 17:25:55 -483.342449 0.0559 BFGS: 63 17:25:55 -483.343341 0.0559 BFGS: 64 17:25:56 -483.344277 0.0604 BFGS: 65 17:25:56 -483.345772 0.0641 BFGS: 66 17:25:56 -483.348895 0.0665 BFGS: 67 17:25:56 -483.353333 0.0650 BFGS: 68 17:25:56 -483.356915 0.0622 BFGS: 69 17:25:56 -483.360399 0.0590 BFGS: 70 17:25:56 -483.363898 0.0558 BFGS: 71 17:25:57 -483.367426 0.0528 BFGS: 72 17:25:57 -483.370975 0.0515 BFGS: 73 17:25:57 -483.374529 0.0517 BFGS: 74 17:25:57 -483.378068 0.0515 BFGS: 75 17:25:58 -483.381572 0.0517 BFGS: 76 17:25:58 -483.385019 0.0521 BFGS: 77 17:25:58 -483.388388 0.0519 BFGS: 78 17:25:58 -483.391658 0.0511 BFGS: 79 17:25:59 -483.394807 0.0499 BFGS: 80 17:25:59 -483.397814 0.0482 BFGS: 81 17:25:59 -483.400659 0.0460 BFGS: 82 17:25:59 -483.403323 0.0434 BFGS: 83 17:25:59 -483.405786 0.0403 BFGS: 84 17:25:59 -483.408030 0.0369 BFGS: 85 17:26:00 -483.410039 0.0330 BFGS: 86 17:26:00 -483.411796 0.0287 BFGS: 87 17:26:00 -483.413286 0.0240 BFGS: 88 17:26:01 -483.414498 0.0208 BFGS: 89 17:26:01 -483.415421 0.0197 BFGS: 90 17:26:01 -483.416057 0.0188 BFGS: 91 17:26:01 -483.416439 0.0179 BFGS: 92 17:26:01 -483.416668 0.0178 BFGS: 93 17:26:01 -483.417699 0.0194 BFGS: 94 17:26:02 -483.418975 0.0281 BFGS: 95 17:26:02 -483.420656 0.0354 BFGS: 96 17:26:02 -483.422074 0.0323 BFGS: 97 17:26:02 -483.423386 0.0211 BFGS: 98 17:26:02 -483.424600 0.0126 BFGS: 99 17:26:02 -483.425231 0.0085 BFGS: 100 17:26:02 -483.425602 0.0079 BFGS: 101 17:26:03 -483.425789 0.0066 BFGS: 102 17:26:03 -483.425830 0.0057 BFGS: 103 17:26:03 -483.425872 0.0050 BFGS: 104 17:26:03 -483.425981 0.0055 BFGS: 105 17:26:03 -483.426153 0.0085 BFGS: 106 17:26:03 -483.426388 0.0111 BFGS: 107 17:26:03 -483.426575 0.0098 BFGS: 108 17:26:03 -483.426660 0.0055 BFGS: 109 17:26:03 -483.426685 0.0024 BFGS: 110 17:26:03 -483.426693 0.0010 BFGS: 111 17:26:03 -483.426695 0.0007 BFGS: 112 17:26:04 -483.426695 0.0005 BFGS: 113 17:26:04 -483.426696 0.0003 BFGS: 114 17:26:04 -483.426696 0.0002 BFGS: 115 17:26:04 -483.426696 0.0001 BFGS: 116 17:26:04 -483.426696 0.0001 BFGS: 117 17:26:04 -483.426696 0.0000 BFGS: 118 17:26:04 -483.426696 0.0000 BFGS: 119 17:26:04 -483.426696 0.0000 BFGS: 120 17:26:05 -483.426696 0.0000 BFGS: 121 17:26:05 -483.426696 0.0000 BFGS: 122 17:26:05 -483.426696 0.0000 BFGS: 123 17:26:05 -483.426696 0.0000 BFGS: 124 17:26:05 -483.426696 0.0000 BFGS: 125 17:26:05 -483.426696 0.0000 BFGS: 126 17:26:05 -483.426696 0.0000 BFGS: 127 17:26:06 -483.426696 0.0000 BFGS: 128 17:26:06 -483.426696 0.0000 BFGS: 129 17:26:06 -483.426696 0.0000 BFGS: 130 17:26:06 -483.426696 0.0000 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