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 03:30:50 -559.545283 0.3056 BFGS: 1 03:33:05 -559.602110 0.2445 BFGS: 2 03:35:01 -559.755124 0.1658 BFGS: 3 03:36:56 -559.764223 0.1540 BFGS: 4 03:38:47 -559.805504 0.1683 BFGS: 5 03:40:39 -559.815585 0.1681 BFGS: 6 03:42:34 -559.862411 0.2266 BFGS: 7 03:44:25 -559.901444 0.2444 BFGS: 8 03:46:17 -559.939450 0.2326 BFGS: 9 03:48:21 -559.970428 0.2078 BFGS: 10 03:50:19 -559.993310 0.1866 BFGS: 11 03:52:22 -560.021272 0.1574 BFGS: 12 03:54:24 -560.044008 0.1128 BFGS: 13 03:56:25 -560.055383 0.0880 BFGS: 14 03:58:21 -560.062799 0.0895 BFGS: 15 04:00:14 -560.070802 0.0865 BFGS: 16 04:02:10 -560.076826 0.0748 BFGS: 17 04:04:02 -560.080307 0.0696 BFGS: 18 04:05:58 -560.082429 0.0657 BFGS: 19 04:07:52 -560.084665 0.0629 BFGS: 20 04:09:45 -560.087278 0.0619 BFGS: 21 04:11:39 -560.089273 0.0631 BFGS: 22 04:13:35 -560.090404 0.0647 BFGS: 23 04:15:32 -560.091313 0.0653 BFGS: 24 04:17:32 -560.092392 0.0642 BFGS: 25 04:19:26 -560.093376 0.0613 BFGS: 26 04:21:24 -560.093992 0.0581 BFGS: 27 04:23:18 -560.094379 0.0560 BFGS: 28 04:25:10 -560.094834 0.0544 BFGS: 29 04:27:04 -560.095560 0.0531 BFGS: 30 04:28:59 -560.096621 0.0526 BFGS: 31 04:30:49 -560.098028 0.0530 BFGS: 32 04:32:40 -560.099800 0.0542 BFGS: 33 04:34:35 -560.101774 0.0553 BFGS: 34 04:36:28 -560.103708 0.0552 BFGS: 35 04:38:25 -560.105071 0.0538 BFGS: 36 04:40:23 -560.106078 0.0515 BFGS: 37 04:42:17 -560.107235 0.0487 BFGS: 38 04:44:12 -560.109065 0.0448 BFGS: 39 04:46:07 -560.111071 0.0481 BFGS: 40 04:48:05 -560.113031 0.0414 BFGS: 41 04:49:41 -560.114876 0.0379 BFGS: 42 04:51:15 -560.116542 0.0347 BFGS: 43 04:52:49 -560.118054 0.0345 BFGS: 44 04:54:25 -560.119493 0.0392 BFGS: 45 04:55:59 -560.120929 0.0388 BFGS: 46 04:57:33 -560.122381 0.0365 BFGS: 47 04:59:04 -560.123768 0.0308 BFGS: 48 05:00:35 -560.124584 0.0238 BFGS: 49 05:02:09 -560.125469 0.0207 BFGS: 50 05:03:42 -560.126193 0.0292 BFGS: 51 05:05:16 -560.126958 0.0293 BFGS: 52 05:06:48 -560.127439 0.0212 BFGS: 53 05:08:22 -560.127684 0.0159 BFGS: 54 05:09:56 -560.127842 0.0177 BFGS: 55 05:11:30 -560.128025 0.0181 BFGS: 56 05:13:05 -560.128211 0.0144 BFGS: 57 05:14:41 -560.128350 0.0133 BFGS: 58 05:16:15 -560.128444 0.0125 BFGS: 59 05:17:50 -560.128531 0.0120 BFGS: 60 05:19:26 -560.128621 0.0116 BFGS: 61 05:21:02 -560.128694 0.0116 BFGS: 62 05:22:35 -560.128746 0.0116 BFGS: 63 05:24:09 -560.128790 0.0116 BFGS: 64 05:25:44 -560.128833 0.0113 BFGS: 65 05:27:18 -560.128873 0.0109 BFGS: 66 05:28:51 -560.128910 0.0103 BFGS: 67 05:30:22 -560.128956 0.0097 BFGS: 68 05:31:51 -560.129025 0.0103 BFGS: 69 05:33:22 -560.129115 0.0110 BFGS: 70 05:34:56 -560.129209 0.0102 BFGS: 71 05:36:28 -560.129301 0.0116 BFGS: 72 05:38:02 -560.129412 0.0116 BFGS: 73 05:39:32 -560.129564 0.0100 BFGS: 74 05:41:02 -560.129730 0.0099 BFGS: 75 05:42:35 -560.129845 0.0061 BFGS: 76 05:44:08 -560.129897 0.0041 BFGS: 77 05:45:38 -560.129923 0.0033 BFGS: 78 05:47:13 -560.129939 0.0027 BFGS: 79 05:48:48 -560.129946 0.0018 BFGS: 80 05:50:22 -560.129949 0.0014 BFGS: 81 05:51:56 -560.129952 0.0013 BFGS: 82 05:53:29 -560.129956 0.0018 BFGS: 83 05:54:59 -560.129961 0.0018 BFGS: 84 05:56:30 -560.129966 0.0018 BFGS: 85 05:58:02 -560.129970 0.0018 BFGS: 86 05:59:34 -560.129973 0.0015 BFGS: 87 06:01:09 -560.129975 0.0010 BFGS: 88 06:02:41 -560.129976 0.0006 BFGS: 89 06:04:13 -560.129977 0.0003 BFGS: 90 06:05:45 -560.129977 0.0003 BFGS: 91 06:07:18 -560.129977 0.0002 BFGS: 92 06:08:29 -560.129977 0.0001 BFGS: 93 06:09:31 -560.129977 0.0001 BFGS: 94 06:10:24 -560.129977 0.0000 BFGS: 95 06:11:28 -560.129977 0.0000 BFGS: 96 06:12:30 -560.129977 0.0000 BFGS: 97 06:13:32 -560.129977 0.0000 BFGS: 98 06:14:35 -560.129977 0.0000 BFGS: 99 06:15:36 -560.129977 0.0000 BFGS: 100 06:16:38 -560.129977 0.0000 BFGS: 101 06:17:38 -560.129977 0.0000 BFGS: 102 06:18:40 -560.129977 0.0000 BFGS: 103 06:19:41 -560.129977 0.0000 BFGS: 104 06:20:43 -560.129977 0.0000 BFGS: 105 06:21:44 -560.129977 0.0000 BFGS: 106 06:22:45 -560.129977 0.0000 BFGS: 107 06:23:46 -560.129977 0.0000 BFGS: 108 06:24:48 -560.129977 0.0000 BFGS: 109 06:25:50 -560.129977 0.0000 BFGS: 110 06:26:52 -560.129977 0.0000 BFGS: 111 06:27:55 -560.129977 0.0000 BFGS: 112 06:28:57 -560.129977 0.0000 BFGS: 113 06:30:00 -560.129977 0.0000 BFGS: 114 06:31:03 -560.129977 0.0000 BFGS: 115 06:32:07 -560.129977 0.0000 BFGS: 116 06:33:10 -560.129977 0.0000 BFGS: 117 06:34:15 -560.129977 0.0000 BFGS: 118 06:35:20 -560.129977 0.0000 BFGS: 119 06:36:23 -560.129977 0.0000 Minimization converged after 119 steps. Maximum force component: 9.233362590650848e-09 eV/Angstrom Maximum stress component: 3.078824902713858e-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 = [[1.04258489e-32 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.41818005e-32 1.91587079e-01 9.45472132e-01] [2.69013472e-33 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 0.00000000e+00 5.45278676e-02] [8.08412921e-01 0.00000000e+00 5.45278676e-02] [8.63913091e-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 1.71763683e-32 1.49805011e-01] [8.60014181e-01 0.00000000e+00 1.49805011e-01] [1.18052521e-32 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 3.06450624e-33 4.75960936e-01] [6.21617619e-01 6.50734658e-33 4.75960936e-01] [1.57565208e-32 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 0.00000000e+00 3.97768349e-01] [7.70031397e-01 0.00000000e+00 3.97768349e-01] [0.00000000e+00 3.84750565e-01 6.73322645e-01] [2.48685382e-33 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 9.49618600e-33 3.26677355e-01] [6.15249435e-01 1.55116982e-33 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([[10.18110673278612, -2.7441624222512154e-38, -2.1673785704674557e-39], [3.4436793350395417e-37, 10.18110673278612, 2.9752394965365772e-18], [6.900765174075405e-38, 7.196020473221538e-18, 23.929179320608256]]) forces = [[-2.50983659e-31 3.13729573e-32 1.47474954e-31] [-1.25491829e-31 3.38244133e-70 2.67150035e-71] [-6.58832104e-31 4.55785796e-09 1.50189355e-09] [-1.25491829e-31 -4.55785796e-09 1.50189355e-09] [-4.55785796e-09 4.52153761e-28 1.50189355e-09] [ 4.55785796e-09 4.51902778e-28 1.50189355e-09] [ 1.00393463e-30 4.55785796e-09 -1.50189355e-09] [-1.58497167e-46 -4.55785796e-09 -1.50189355e-09] [ 4.55785796e-09 -4.52404745e-28 -1.50189355e-09] [-4.55785796e-09 -4.52153761e-28 -1.50189355e-09] [ 3.51377122e-30 7.55733603e-10 -3.40210861e-09] [ 4.76868951e-30 -7.55733603e-10 -3.40210861e-09] [-7.55733603e-10 -1.02509533e-27 -3.40210861e-09] [ 7.55733603e-10 -1.02459336e-27 -3.40210861e-09] [-3.01180390e-30 7.55733603e-10 3.40210861e-09] [-1.25491829e-30 -7.55733603e-10 3.40210861e-09] [ 7.55733603e-10 1.02308746e-27 3.40210861e-09] [-7.55733603e-10 1.02208352e-27 3.40210861e-09] [ 5.01967317e-31 -9.23336259e-09 -1.73894902e-09] [-5.01967317e-31 9.23336259e-09 -1.73894902e-09] [ 9.23336259e-09 -5.22939488e-28 -1.73894902e-09] [-9.23336259e-09 -5.21935553e-28 -1.73894902e-09] [ 8.78442805e-31 -9.23336259e-09 1.73894902e-09] [-8.78442805e-31 9.23336259e-09 1.73894902e-09] [-9.23336259e-09 5.22688504e-28 1.73894902e-09] [ 9.23336259e-09 5.22186537e-28 1.73894902e-09] [-5.01967317e-31 2.83278878e-09 -1.65927319e-09] [-3.76475488e-31 -2.83278878e-09 -1.65927319e-09] [-2.83278878e-09 -4.98979246e-28 -1.65927319e-09] [ 2.83278878e-09 -4.98979246e-28 -1.65927319e-09] [ 3.45102530e-31 2.83278878e-09 1.65927319e-09] [-9.10317945e-47 -2.83278878e-09 1.65927319e-09] [ 2.83278878e-09 4.98477279e-28 1.65927319e-09] [-2.83278878e-09 5.00485148e-28 1.65927319e-09] [-2.32051330e-46 -7.35293175e-09 5.77558870e-09] [-6.54420282e-31 7.35293175e-09 5.77558870e-09] [ 7.35293175e-09 1.73784806e-27 5.77558870e-09] [-7.35293175e-09 1.73634216e-27 5.77558870e-09] [-2.50983659e-31 -7.35293175e-09 -5.77558870e-09] [ 2.32051330e-46 7.35293175e-09 -5.77558870e-09] [-7.35293175e-09 -1.73646765e-27 -5.77558870e-09] [ 7.35293175e-09 -1.73709511e-27 -5.77558870e-09] [ 6.60836431e-10 -1.33125677e-09 1.70859221e-09] [-6.60836431e-10 1.33125677e-09 1.70859221e-09] [ 1.33125677e-09 6.60836431e-10 1.70859221e-09] [-1.33125677e-09 -6.60836431e-10 1.70859221e-09] [-6.60836431e-10 -1.33125677e-09 -1.70859221e-09] [ 6.60836431e-10 1.33125677e-09 -1.70859221e-09] [-1.33125677e-09 6.60836431e-10 -1.70859221e-09] [ 1.33125677e-09 -6.60836431e-10 -1.70859221e-09] [-6.60836431e-10 1.33125677e-09 -1.70859221e-09] [ 6.60836431e-10 -1.33125677e-09 -1.70859221e-09] [-1.33125677e-09 -6.60836431e-10 -1.70859221e-09] [ 1.33125677e-09 6.60836431e-10 -1.70859221e-09] [ 6.60836431e-10 1.33125677e-09 1.70859221e-09] [-6.60836431e-10 -1.33125677e-09 1.70859221e-09] [ 1.33125677e-09 -6.60836431e-10 1.70859221e-09] [-1.33125677e-09 6.60836431e-10 1.70859221e-09] [-6.34925635e-11 -1.57180876e-10 -3.14844894e-09] [ 6.34925635e-11 1.57180876e-10 -3.14844894e-09] [ 1.57180876e-10 -6.34925635e-11 -3.14844894e-09] [-1.57180876e-10 6.34925635e-11 -3.14844894e-09] [ 6.34925635e-11 -1.57180876e-10 3.14844894e-09] [-6.34925635e-11 1.57180876e-10 3.14844894e-09] [-1.57180876e-10 -6.34925635e-11 3.14844894e-09] [ 1.57180876e-10 6.34925635e-11 3.14844894e-09] [ 6.34925635e-11 1.57180876e-10 3.14844894e-09] [-6.34925635e-11 -1.57180876e-10 3.14844894e-09] [-1.57180876e-10 6.34925635e-11 3.14844894e-09] [ 1.57180876e-10 -6.34925635e-11 3.14844894e-09] [-6.34925635e-11 1.57180876e-10 -3.14844894e-09] [ 6.34925635e-11 -1.57180876e-10 -3.14844894e-09] [ 1.57180876e-10 6.34925635e-11 -3.14844894e-09] [-1.57180876e-10 -6.34925635e-11 -3.14844894e-09] [ 3.03188314e-09 1.08131268e-10 1.78012150e-09] [-3.03188314e-09 -1.08131268e-10 1.78012150e-09] [-1.08131268e-10 3.03188314e-09 1.78012150e-09] [ 1.08131268e-10 -3.03188314e-09 1.78012150e-09] [-3.03188314e-09 1.08131268e-10 -1.78012150e-09] [ 3.03188314e-09 -1.08131268e-10 -1.78012150e-09] [ 1.08131268e-10 3.03188314e-09 -1.78012150e-09] [-1.08131268e-10 -3.03188314e-09 -1.78012150e-09] [-3.03188314e-09 -1.08131268e-10 -1.78012150e-09] [ 3.03188314e-09 1.08131268e-10 -1.78012150e-09] [ 1.08131268e-10 -3.03188314e-09 -1.78012150e-09] [-1.08131268e-10 3.03188314e-09 -1.78012150e-09] [ 3.03188314e-09 -1.08131268e-10 1.78012150e-09] [-3.03188314e-09 1.08131268e-10 1.78012150e-09] [-1.08131268e-10 -3.03188314e-09 1.78012150e-09] [ 1.08131268e-10 3.03188314e-09 1.78012150e-09] [-4.88260494e-09 -1.00424938e-09 -1.46779062e-09] [ 4.88260494e-09 1.00424938e-09 -1.46779062e-09] [ 1.00424938e-09 -4.88260494e-09 -1.46779062e-09] [-1.00424938e-09 4.88260494e-09 -1.46779062e-09] [ 4.88260494e-09 -1.00424938e-09 1.46779062e-09] [-4.88260494e-09 1.00424938e-09 1.46779062e-09] [-1.00424938e-09 -4.88260494e-09 1.46779062e-09] [ 1.00424938e-09 4.88260494e-09 1.46779062e-09] [ 4.88260494e-09 1.00424938e-09 1.46779062e-09] [-4.88260494e-09 -1.00424938e-09 1.46779062e-09] [-1.00424938e-09 4.88260494e-09 1.46779062e-09] [ 1.00424938e-09 -4.88260494e-09 1.46779062e-09] [-4.88260494e-09 1.00424938e-09 -1.46779062e-09] [ 4.88260494e-09 -1.00424938e-09 -1.46779062e-09] [ 1.00424938e-09 4.88260494e-09 -1.46779062e-09] [-1.00424938e-09 -4.88260494e-09 -1.46779062e-09]] stress = [ 1.05137309e-11 1.05137309e-11 3.07882490e-11 -1.39491352e-26 4.60158802e-49 -1.75531236e-64] 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