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: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000 ==== 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 12:48:52 -559.545283 0.305614 BFGS: 1 12:51:44 -559.602110 0.244521 BFGS: 2 12:54:05 -559.755124 0.165811 BFGS: 3 12:56:12 -559.764223 0.154045 BFGS: 4 12:58:18 -559.805504 0.168290 BFGS: 5 13:00:22 -559.815585 0.168148 BFGS: 6 13:02:25 -559.862411 0.226595 BFGS: 7 13:04:33 -559.901444 0.244361 BFGS: 8 13:06:34 -559.939450 0.232576 BFGS: 9 13:08:36 -559.970428 0.207757 BFGS: 10 13:10:36 -559.993310 0.186570 BFGS: 11 13:12:36 -560.021272 0.157402 BFGS: 12 13:14:37 -560.044008 0.112802 BFGS: 13 13:16:43 -560.055383 0.088035 BFGS: 14 13:18:44 -560.062799 0.089526 BFGS: 15 13:20:45 -560.070802 0.086481 BFGS: 16 13:22:47 -560.076826 0.074773 BFGS: 17 13:24:51 -560.080307 0.069604 BFGS: 18 13:26:51 -560.082429 0.065689 BFGS: 19 13:28:49 -560.084665 0.062949 BFGS: 20 13:30:48 -560.087278 0.061863 BFGS: 21 13:32:48 -560.089273 0.063121 BFGS: 22 13:34:47 -560.090404 0.064695 BFGS: 23 13:36:47 -560.091313 0.065282 BFGS: 24 13:38:49 -560.092392 0.064228 BFGS: 25 13:40:49 -560.093376 0.061311 BFGS: 26 13:42:48 -560.093992 0.058115 BFGS: 27 13:44:50 -560.094379 0.056040 BFGS: 28 13:46:49 -560.094834 0.054441 BFGS: 29 13:48:53 -560.095560 0.053142 BFGS: 30 13:50:55 -560.096621 0.052559 BFGS: 31 13:52:54 -560.098028 0.053010 BFGS: 32 13:54:52 -560.099800 0.054181 BFGS: 33 13:56:52 -560.101774 0.055260 BFGS: 34 13:58:49 -560.103708 0.055243 BFGS: 35 14:00:50 -560.105071 0.053760 BFGS: 36 14:02:53 -560.106078 0.051501 BFGS: 37 14:04:57 -560.107235 0.048709 BFGS: 38 14:07:00 -560.109065 0.044767 BFGS: 39 14:09:06 -560.111071 0.048090 BFGS: 40 14:11:13 -560.113031 0.041445 BFGS: 41 14:13:12 -560.114876 0.037939 BFGS: 42 14:15:12 -560.116542 0.034711 BFGS: 43 14:17:15 -560.118054 0.034513 BFGS: 44 14:19:21 -560.119493 0.039164 BFGS: 45 14:21:27 -560.120929 0.038823 BFGS: 46 14:23:27 -560.122381 0.036481 BFGS: 47 14:25:29 -560.123768 0.030826 BFGS: 48 14:27:26 -560.124584 0.023832 BFGS: 49 14:29:25 -560.125469 0.020731 BFGS: 50 14:31:26 -560.126193 0.029196 BFGS: 51 14:33:25 -560.126958 0.029265 BFGS: 52 14:35:25 -560.127439 0.021225 BFGS: 53 14:37:24 -560.127684 0.015891 BFGS: 54 14:39:24 -560.127842 0.017672 BFGS: 55 14:41:23 -560.128025 0.018146 BFGS: 56 14:43:20 -560.128211 0.014448 BFGS: 57 14:45:20 -560.128350 0.013346 BFGS: 58 14:47:23 -560.128444 0.012527 BFGS: 59 14:49:22 -560.128531 0.011959 BFGS: 60 14:51:22 -560.128621 0.011632 BFGS: 61 14:53:22 -560.128694 0.011577 BFGS: 62 14:55:22 -560.128746 0.011622 BFGS: 63 14:57:21 -560.128790 0.011575 BFGS: 64 14:59:24 -560.128833 0.011324 BFGS: 65 15:01:29 -560.128873 0.010880 BFGS: 66 15:03:34 -560.128910 0.010349 BFGS: 67 15:05:41 -560.128956 0.009720 BFGS: 68 15:07:45 -560.129025 0.010306 BFGS: 69 15:09:48 -560.129115 0.010951 BFGS: 70 15:11:51 -560.129209 0.010223 BFGS: 71 15:13:54 -560.129301 0.011617 BFGS: 72 15:15:58 -560.129412 0.011562 BFGS: 73 15:17:57 -560.129564 0.010021 BFGS: 74 15:19:57 -560.129730 0.009910 BFGS: 75 15:21:59 -560.129845 0.006114 BFGS: 76 15:24:00 -560.129897 0.004123 BFGS: 77 15:26:03 -560.129923 0.003293 BFGS: 78 15:28:05 -560.129939 0.002730 BFGS: 79 15:30:06 -560.129946 0.001825 BFGS: 80 15:32:06 -560.129949 0.001414 BFGS: 81 15:34:05 -560.129952 0.001304 BFGS: 82 15:36:05 -560.129956 0.001756 BFGS: 83 15:38:03 -560.129961 0.001800 BFGS: 84 15:40:07 -560.129966 0.001845 BFGS: 85 15:42:08 -560.129970 0.001793 BFGS: 86 15:44:10 -560.129973 0.001549 BFGS: 87 15:46:14 -560.129975 0.001014 BFGS: 88 15:48:15 -560.129976 0.000551 BFGS: 89 15:50:15 -560.129977 0.000345 BFGS: 90 15:52:17 -560.129977 0.000285 BFGS: 91 15:54:18 -560.129977 0.000215 BFGS: 92 15:56:20 -560.129977 0.000137 BFGS: 93 15:58:23 -560.129977 0.000063 BFGS: 94 16:00:30 -560.129977 0.000043 BFGS: 95 16:02:36 -560.129977 0.000030 BFGS: 96 16:04:44 -560.129977 0.000013 BFGS: 97 16:06:46 -560.129977 0.000011 BFGS: 98 16:08:52 -560.129977 0.000006 BFGS: 99 16:10:52 -560.129977 0.000002 BFGS: 100 16:12:52 -560.129977 0.000001 BFGS: 101 16:14:54 -560.129977 0.000000 BFGS: 102 16:16:55 -560.129977 0.000000 BFGS: 103 16:18:59 -560.129977 0.000000 BFGS: 104 16:21:06 -560.129977 0.000000 BFGS: 105 16:23:12 -560.129977 0.000000 BFGS: 106 16:25:15 -560.129977 0.000000 BFGS: 107 16:27:20 -560.129977 0.000000 BFGS: 108 16:29:26 -560.129977 0.000000 BFGS: 109 16:31:29 -560.129977 0.000000 BFGS: 110 16:33:31 -560.129977 0.000000 BFGS: 111 16:35:34 -560.129977 0.000000 BFGS: 112 16:37:37 -560.129977 0.000000 BFGS: 113 16:39:38 -560.129977 0.000000 BFGS: 114 16:41:45 -560.129977 0.000000 BFGS: 115 16:43:51 -560.129977 0.000000 BFGS: 116 16:45:58 -560.129977 0.000000 BFGS: 117 16:48:05 -560.129977 0.000000 BFGS: 118 16:50:12 -560.129977 0.000000 BFGS: 119 16:52:15 -560.129977 0.000000 Minimization converged after 119 steps. Maximum force component: 9.233353304693022e-09 eV/Angstrom Maximum stress component: 3.0788029970504644e-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 = [[2.07625700e-33 0.00000000e+00 8.47182464e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.14206413e-32 1.91587079e-01 9.45472132e-01] [0.00000000e+00 8.08412921e-01 9.45472132e-01] [3.08412921e-01 5.00000000e-01 4.45472132e-01] [6.91587079e-01 5.00000000e-01 4.45472132e-01] [5.00000000e-01 6.91587079e-01 5.54527868e-01] [5.00000000e-01 3.08412921e-01 5.54527868e-01] [1.91587079e-01 4.09073749e-33 5.45278676e-02] [8.08412921e-01 9.51983188e-33 5.45278676e-02] [3.20316156e-33 1.39985819e-01 8.50194989e-01] [0.00000000e+00 8.60014181e-01 8.50194989e-01] [3.60014181e-01 5.00000000e-01 3.50194989e-01] [6.39985819e-01 5.00000000e-01 3.50194989e-01] [5.00000000e-01 6.39985819e-01 6.49805011e-01] [5.00000000e-01 3.60014181e-01 6.49805011e-01] [1.39985819e-01 2.95478935e-32 1.49805011e-01] [8.60014181e-01 0.00000000e+00 1.49805011e-01] [1.43598148e-33 3.78382381e-01 5.24039064e-01] [0.00000000e+00 6.21617619e-01 5.24039064e-01] [1.21617619e-01 5.00000000e-01 2.40390636e-02] [8.78382381e-01 5.00000000e-01 2.40390636e-02] [5.00000000e-01 8.78382381e-01 9.75960936e-01] [5.00000000e-01 1.21617619e-01 9.75960936e-01] [3.78382381e-01 2.56510522e-32 4.75960936e-01] [6.21617619e-01 1.81600370e-33 4.75960936e-01] [0.00000000e+00 2.29968603e-01 6.02231651e-01] [0.00000000e+00 7.70031397e-01 6.02231651e-01] [2.70031397e-01 5.00000000e-01 1.02231651e-01] [7.29968603e-01 5.00000000e-01 1.02231651e-01] [5.00000000e-01 7.29968603e-01 8.97768349e-01] [5.00000000e-01 2.70031397e-01 8.97768349e-01] [2.29968603e-01 1.57765321e-32 3.97768349e-01] [7.70031397e-01 1.89923720e-32 3.97768349e-01] [0.00000000e+00 3.84750565e-01 6.73322645e-01] [0.00000000e+00 6.15249435e-01 6.73322645e-01] [1.15249435e-01 5.00000000e-01 1.73322645e-01] [8.84750565e-01 5.00000000e-01 1.73322645e-01] [5.00000000e-01 8.84750565e-01 8.26677355e-01] [5.00000000e-01 1.15249435e-01 8.26677355e-01] [3.84750565e-01 0.00000000e+00 3.26677355e-01] [6.15249435e-01 0.00000000e+00 3.26677355e-01] [1.83741904e-01 3.15615478e-01 4.71391786e-01] [8.16258096e-01 6.84384522e-01 4.71391786e-01] [1.84384522e-01 6.83741904e-01 9.71391786e-01] [8.15615478e-01 3.16258096e-01 9.71391786e-01] [3.16258096e-01 8.15615478e-01 2.86082136e-02] [6.83741904e-01 1.84384522e-01 2.86082136e-02] [3.15615478e-01 1.83741904e-01 5.28608214e-01] [6.84384522e-01 8.16258096e-01 5.28608214e-01] [3.16258096e-01 1.84384522e-01 2.86082136e-02] [6.83741904e-01 8.15615478e-01 2.86082136e-02] [3.15615478e-01 8.16258096e-01 5.28608214e-01] [6.84384522e-01 1.83741904e-01 5.28608214e-01] [1.83741904e-01 6.84384522e-01 4.71391786e-01] [8.16258096e-01 3.15615478e-01 4.71391786e-01] [1.84384522e-01 3.16258096e-01 9.71391786e-01] [8.15615478e-01 6.83741904e-01 9.71391786e-01] [2.06333051e-01 1.20664345e-01 6.10975944e-01] [7.93666949e-01 8.79335655e-01 6.10975944e-01] [3.79335655e-01 7.06333051e-01 1.10975944e-01] [6.20664345e-01 2.93666949e-01 1.10975944e-01] [2.93666949e-01 6.20664345e-01 8.89024056e-01] [7.06333051e-01 3.79335655e-01 8.89024056e-01] [1.20664345e-01 2.06333051e-01 3.89024056e-01] [8.79335655e-01 7.93666949e-01 3.89024056e-01] [2.93666949e-01 3.79335655e-01 8.89024056e-01] [7.06333051e-01 6.20664345e-01 8.89024056e-01] [1.20664345e-01 7.93666949e-01 3.89024056e-01] [8.79335655e-01 2.06333051e-01 3.89024056e-01] [2.06333051e-01 8.79335655e-01 6.10975944e-01] [7.93666949e-01 1.20664345e-01 6.10975944e-01] [3.79335655e-01 2.93666949e-01 1.10975944e-01] [6.20664345e-01 7.06333051e-01 1.10975944e-01] [3.22292773e-01 2.31398779e-01 6.85208041e-01] [6.77707227e-01 7.68601221e-01 6.85208041e-01] [2.68601221e-01 8.22292773e-01 1.85208041e-01] [7.31398779e-01 1.77707227e-01 1.85208041e-01] [1.77707227e-01 7.31398779e-01 8.14791959e-01] [8.22292773e-01 2.68601221e-01 8.14791959e-01] [2.31398779e-01 3.22292773e-01 3.14791959e-01] [7.68601221e-01 6.77707227e-01 3.14791959e-01] [1.77707227e-01 2.68601221e-01 8.14791959e-01] [8.22292773e-01 7.31398779e-01 8.14791959e-01] [2.31398779e-01 6.77707227e-01 3.14791959e-01] [7.68601221e-01 3.22292773e-01 3.14791959e-01] [3.22292773e-01 7.68601221e-01 6.85208041e-01] [6.77707227e-01 2.31398779e-01 6.85208041e-01] [2.68601221e-01 1.77707227e-01 1.85208041e-01] [7.31398779e-01 8.22292773e-01 1.85208041e-01] [1.87023101e-01 3.84667836e-01 7.29285780e-01] [8.12976899e-01 6.15332164e-01 7.29285780e-01] [1.15332164e-01 6.87023101e-01 2.29285780e-01] [8.84667836e-01 3.12976899e-01 2.29285780e-01] [3.12976899e-01 8.84667836e-01 7.70714220e-01] [6.87023101e-01 1.15332164e-01 7.70714220e-01] [3.84667836e-01 1.87023101e-01 2.70714220e-01] [6.15332164e-01 8.12976899e-01 2.70714220e-01] [3.12976899e-01 1.15332164e-01 7.70714220e-01] [6.87023101e-01 8.84667836e-01 7.70714220e-01] [3.84667836e-01 8.12976899e-01 2.70714220e-01] [6.15332164e-01 1.87023101e-01 2.70714220e-01] [1.87023101e-01 6.15332164e-01 7.29285780e-01] [8.12976899e-01 3.84667836e-01 7.29285780e-01] [1.15332164e-01 3.12976899e-01 2.29285780e-01] [8.84667836e-01 6.87023101e-01 2.29285780e-01]] cellpar = Cell([[10.181106732786118, -8.230527611004588e-37, -2.167378570467165e-39], [-8.77518952450883e-37, 10.18110673278612, 3.201726543145031e-18], [6.900765174075465e-38, 7.73624589816467e-18, 23.929179320608263]]) forces = [[ 8.61047569e-68 -1.00393463e-30 -1.47474954e-31] [-8.65300494e-68 1.00393463e-30 3.15714612e-49] [-5.80399710e-31 4.55785026e-09 1.50186509e-09] [ 3.13729573e-32 -4.55785026e-09 1.50186509e-09] [-4.55785026e-09 4.86051324e-28 1.50186509e-09] [ 4.55785026e-09 4.85549356e-28 1.50186509e-09] [-9.41188720e-32 4.55785026e-09 -1.50186509e-09] [ 3.88514184e-46 -4.55785026e-09 -1.50186509e-09] [ 4.55785026e-09 -4.85549356e-28 -1.50186509e-09] [-4.55785026e-09 -4.85047389e-28 -1.50186509e-09] [ 2.50983659e-31 7.55763477e-10 -3.40210137e-09] [ 5.53288719e-47 -7.55763477e-10 -3.40210137e-09] [-7.55763477e-10 -1.10051862e-27 -3.40210137e-09] [ 7.55763477e-10 -1.09938919e-27 -3.40210137e-09] [-5.01967317e-31 7.55763477e-10 3.40210137e-09] [ 5.01967317e-31 -7.55763477e-10 3.40210137e-09] [ 7.55763477e-10 1.10014214e-27 3.40210137e-09] [-7.55763477e-10 1.09989116e-27 3.40210137e-09] [ 7.90816411e-46 -9.23335330e-09 -1.73893902e-09] [-2.50983659e-31 9.23335330e-09 -1.73893902e-09] [ 9.23335330e-09 -5.61692820e-28 -1.73893902e-09] [-9.23335330e-09 -5.62194788e-28 -1.73893902e-09] [ 1.00393463e-30 -9.23335330e-09 1.73893902e-09] [-1.00393463e-30 9.23335330e-09 1.73893902e-09] [-9.23335330e-09 5.63449706e-28 1.73893902e-09] [ 9.23335330e-09 5.62194788e-28 1.73893902e-09] [-2.48948441e-46 2.83282151e-09 -1.65923543e-09] [-1.12942646e-30 -2.83282151e-09 -1.65923543e-09] [-2.83282151e-09 -5.36489553e-28 -1.65923543e-09] [ 2.83282151e-09 -5.37179758e-28 -1.65923543e-09] [-5.01967317e-31 2.83282151e-09 1.65923543e-09] [ 5.01967317e-31 -2.83282151e-09 1.65923543e-09] [ 2.83282151e-09 5.36426807e-28 1.65923543e-09] [-2.83282151e-09 5.35924840e-28 1.65923543e-09] [ 6.50413528e-46 -7.35295328e-09 5.77555905e-09] [-5.80399710e-31 7.35295328e-09 5.77555905e-09] [ 7.35295328e-09 1.86722430e-27 5.77555905e-09] [-7.35295328e-09 1.86709880e-27 5.77555905e-09] [ 2.50983659e-31 -7.35295328e-09 -5.77555905e-09] [ 3.76475488e-31 7.35295328e-09 -5.77555905e-09] [-7.35295328e-09 -1.86705174e-27 -5.77555905e-09] [ 7.35295328e-09 -1.86728704e-27 -5.77555905e-09] [ 6.60821634e-10 -1.33123587e-09 1.70853606e-09] [-6.60821634e-10 1.33123587e-09 1.70853606e-09] [ 1.33123587e-09 6.60821634e-10 1.70853606e-09] [-1.33123587e-09 -6.60821634e-10 1.70853606e-09] [-6.60821634e-10 -1.33123587e-09 -1.70853606e-09] [ 6.60821634e-10 1.33123587e-09 -1.70853606e-09] [-1.33123587e-09 6.60821634e-10 -1.70853606e-09] [ 1.33123587e-09 -6.60821634e-10 -1.70853606e-09] [-6.60821634e-10 1.33123587e-09 -1.70853606e-09] [ 6.60821634e-10 -1.33123587e-09 -1.70853606e-09] [-1.33123587e-09 -6.60821634e-10 -1.70853606e-09] [ 1.33123587e-09 6.60821634e-10 -1.70853606e-09] [ 6.60821634e-10 1.33123587e-09 1.70853606e-09] [-6.60821634e-10 -1.33123587e-09 1.70853606e-09] [ 1.33123587e-09 -6.60821634e-10 1.70853606e-09] [-1.33123587e-09 6.60821634e-10 1.70853606e-09] [-6.34994398e-11 -1.57185470e-10 -3.14846203e-09] [ 6.34994398e-11 1.57185470e-10 -3.14846203e-09] [ 1.57185470e-10 -6.34994398e-11 -3.14846203e-09] [-1.57185470e-10 6.34994398e-11 -3.14846203e-09] [ 6.34994398e-11 -1.57185470e-10 3.14846203e-09] [-6.34994398e-11 1.57185470e-10 3.14846203e-09] [-1.57185470e-10 -6.34994398e-11 3.14846203e-09] [ 1.57185470e-10 6.34994398e-11 3.14846203e-09] [ 6.34994398e-11 1.57185470e-10 3.14846203e-09] [-6.34994398e-11 -1.57185470e-10 3.14846203e-09] [-1.57185470e-10 6.34994398e-11 3.14846203e-09] [ 1.57185470e-10 -6.34994398e-11 3.14846203e-09] [-6.34994398e-11 1.57185470e-10 -3.14846203e-09] [ 6.34994398e-11 -1.57185470e-10 -3.14846203e-09] [ 1.57185470e-10 6.34994398e-11 -3.14846203e-09] [-1.57185470e-10 -6.34994398e-11 -3.14846203e-09] [ 3.03189276e-09 1.08149363e-10 1.78011723e-09] [-3.03189276e-09 -1.08149363e-10 1.78011723e-09] [-1.08149363e-10 3.03189276e-09 1.78011723e-09] [ 1.08149363e-10 -3.03189276e-09 1.78011723e-09] [-3.03189276e-09 1.08149363e-10 -1.78011723e-09] [ 3.03189276e-09 -1.08149363e-10 -1.78011723e-09] [ 1.08149363e-10 3.03189276e-09 -1.78011723e-09] [-1.08149363e-10 -3.03189276e-09 -1.78011723e-09] [-3.03189276e-09 -1.08149363e-10 -1.78011723e-09] [ 3.03189276e-09 1.08149363e-10 -1.78011723e-09] [ 1.08149363e-10 -3.03189276e-09 -1.78011723e-09] [-1.08149363e-10 3.03189276e-09 -1.78011723e-09] [ 3.03189276e-09 -1.08149363e-10 1.78011723e-09] [-3.03189276e-09 1.08149363e-10 1.78011723e-09] [-1.08149363e-10 -3.03189276e-09 1.78011723e-09] [ 1.08149363e-10 3.03189276e-09 1.78011723e-09] [-4.88261153e-09 -1.00423713e-09 -1.46779065e-09] [ 4.88261153e-09 1.00423713e-09 -1.46779065e-09] [ 1.00423713e-09 -4.88261153e-09 -1.46779065e-09] [-1.00423713e-09 4.88261153e-09 -1.46779065e-09] [ 4.88261153e-09 -1.00423713e-09 1.46779065e-09] [-4.88261153e-09 1.00423713e-09 1.46779065e-09] [-1.00423713e-09 -4.88261153e-09 1.46779065e-09] [ 1.00423713e-09 4.88261153e-09 1.46779065e-09] [ 4.88261153e-09 1.00423713e-09 1.46779065e-09] [-4.88261153e-09 -1.00423713e-09 1.46779065e-09] [-1.00423713e-09 4.88261153e-09 1.46779065e-09] [ 1.00423713e-09 -4.88261153e-09 1.46779065e-09] [-4.88261153e-09 1.00423713e-09 -1.46779065e-09] [ 4.88261153e-09 -1.00423713e-09 -1.46779065e-09] [ 1.00423713e-09 4.88261153e-09 -1.46779065e-09] [-1.00423713e-09 -4.88261153e-09 -1.46779065e-09]] stress = [ 1.05135812e-11 1.05135812e-11 3.07880300e-11 -1.19742695e-27 -6.07126111e-34 2.27549547e-50] energy per atom = -3.184104074219912 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0