element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI96_140_ijkl_m Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'y3', 'x4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1503', '0.64084154', '0.64576919', '0.73651488', '0.91358518', '0.22125659', '0.33005664', '0.70237119', '0.60091251', '0.25989934', '0.32507412'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.64576919 0.64576919 0.25 ] [0.73651488 0. 0.25 ] [0.91358518 0.22125659 0. ] [0.33005664 0.83005664 0.70237119] [0.60091251 0.25989934 0.32507412]] spacegroup = 140 cell = [[14.1503, 0, 0], [0, 14.1503, 0], [0, 0, 9.0681]] ========================================= Step Time Energy fmax BFGS: 0 15:08:27 -623.869124 2.667252 BFGS: 1 15:08:27 -623.578455 2.114334 BFGS: 2 15:08:27 -624.434402 0.934676 BFGS: 3 15:08:27 -624.583190 0.946060 BFGS: 4 15:08:28 -624.688505 0.269259 BFGS: 5 15:08:28 -624.725142 0.196864 BFGS: 6 15:08:28 -624.775550 0.168367 BFGS: 7 15:08:28 -624.778756 0.164466 BFGS: 8 15:08:28 -624.807875 0.124362 BFGS: 9 15:08:29 -624.815116 0.114402 BFGS: 10 15:08:29 -624.820671 0.109705 BFGS: 11 15:08:30 -624.827956 0.105359 BFGS: 12 15:08:32 -624.842879 0.120054 BFGS: 13 15:08:32 -624.859918 0.114415 BFGS: 14 15:08:33 -624.874899 0.082173 BFGS: 15 15:08:34 -624.880913 0.074416 BFGS: 16 15:08:34 -624.884985 0.053951 BFGS: 17 15:08:35 -624.891697 0.084015 BFGS: 18 15:08:36 -624.904134 0.091390 BFGS: 19 15:08:37 -624.928450 0.098019 BFGS: 20 15:08:38 -624.948880 0.123517 BFGS: 21 15:08:39 -624.967099 0.155567 BFGS: 22 15:08:40 -624.983669 0.186182 BFGS: 23 15:08:42 -624.998596 0.214812 BFGS: 24 15:08:43 -625.011608 0.241140 BFGS: 25 15:08:44 -625.022971 0.264124 BFGS: 26 15:08:45 -625.034780 0.279234 BFGS: 27 15:08:47 -625.051376 0.283523 BFGS: 28 15:08:48 -625.072918 0.279160 BFGS: 29 15:08:49 -625.094783 0.272751 BFGS: 30 15:08:50 -625.115835 0.266390 BFGS: 31 15:08:51 -625.135761 0.260962 BFGS: 32 15:08:51 -625.154698 0.256113 BFGS: 33 15:08:52 -625.172807 0.251883 BFGS: 34 15:08:52 -625.190274 0.247973 BFGS: 35 15:08:53 -625.207218 0.244407 BFGS: 36 15:08:54 -625.223750 0.241067 BFGS: 37 15:08:54 -625.239933 0.237986 BFGS: 38 15:08:55 -625.255819 0.235121 BFGS: 39 15:08:56 -625.271443 0.232488 BFGS: 40 15:08:57 -625.286836 0.230061 BFGS: 41 15:08:58 -625.302019 0.227838 BFGS: 42 15:08:58 -625.317015 0.225794 BFGS: 43 15:08:59 -625.331841 0.223915 BFGS: 44 15:08:59 -625.346516 0.222169 BFGS: 45 15:09:00 -625.361057 0.220535 BFGS: 46 15:09:01 -625.375481 0.218972 BFGS: 47 15:09:02 -625.389803 0.217453 BFGS: 48 15:09:02 -625.404035 0.215921 BFGS: 49 15:09:03 -625.418193 0.214349 BFGS: 50 15:09:04 -625.432266 0.212646 BFGS: 51 15:09:04 -625.446304 0.210841 BFGS: 52 15:09:04 -625.461091 0.216884 BFGS: 53 15:09:05 -625.476656 0.212661 BFGS: 54 15:09:06 -625.494182 0.201799 BFGS: 55 15:09:06 -625.509099 0.199952 BFGS: 56 15:09:06 -625.524893 0.193518 BFGS: 57 15:09:07 -625.539689 0.182986 BFGS: 58 15:09:07 -625.557636 0.342204 BFGS: 59 15:09:08 -625.577671 0.243021 BFGS: 60 15:09:08 -625.595312 0.169289 BFGS: 61 15:09:08 -625.610341 0.154919 BFGS: 62 15:09:09 -625.624053 0.134212 BFGS: 63 15:09:09 -625.637101 0.130816 BFGS: 64 15:09:09 -625.648854 0.142898 BFGS: 65 15:09:09 -625.659527 0.153710 BFGS: 66 15:09:10 -625.669486 0.163284 BFGS: 67 15:09:10 -625.682683 0.124981 BFGS: 68 15:09:11 -625.698566 0.136834 BFGS: 69 15:09:11 -625.713011 0.144671 BFGS: 70 15:09:12 -625.726455 0.149764 BFGS: 71 15:09:12 -625.739006 0.152620 BFGS: 72 15:09:13 -625.750612 0.153340 BFGS: 73 15:09:13 -625.761140 0.151874 BFGS: 74 15:09:13 -625.770485 0.148356 BFGS: 75 15:09:14 -625.778711 0.143323 BFGS: 76 15:09:14 -625.786029 0.137560 BFGS: 77 15:09:14 -625.792631 0.143650 BFGS: 78 15:09:15 -625.798611 0.154523 BFGS: 79 15:09:15 -625.804028 0.163237 BFGS: 80 15:09:15 -625.808963 0.167806 BFGS: 81 15:09:15 -625.813505 0.164151 BFGS: 82 15:09:16 -625.817753 0.149566 BFGS: 83 15:09:16 -625.821879 0.138932 BFGS: 84 15:09:16 -625.826170 0.152685 BFGS: 85 15:09:17 -625.830958 0.165683 BFGS: 86 15:09:17 -625.836556 0.177816 BFGS: 87 15:09:18 -625.843246 0.188919 BFGS: 88 15:09:18 -625.851251 0.198772 BFGS: 89 15:09:18 -625.860718 0.207128 BFGS: 90 15:09:19 -625.871701 0.213745 BFGS: 91 15:09:19 -625.884154 0.218436 BFGS: 92 15:09:19 -625.897934 0.221115 BFGS: 93 15:09:19 -625.912009 0.221788 BFGS: 94 15:09:20 -625.925867 0.220879 BFGS: 95 15:09:20 -625.939768 0.218804 BFGS: 96 15:09:20 -625.953865 0.215860 BFGS: 97 15:09:20 -625.968247 0.212255 BFGS: 98 15:09:20 -625.982964 0.208141 BFGS: 99 15:09:20 -625.998043 0.217369 BFGS: 100 15:09:21 -626.013493 0.226870 BFGS: 101 15:09:21 -626.029315 0.235198 BFGS: 102 15:09:21 -626.045500 0.242466 BFGS: 103 15:09:21 -626.062034 0.248741 BFGS: 104 15:09:21 -626.078687 0.254037 BFGS: 105 15:09:21 -626.095164 0.258325 BFGS: 106 15:09:21 -626.111470 0.261738 BFGS: 107 15:09:21 -626.127627 0.264292 BFGS: 108 15:09:22 -626.143621 0.266148 BFGS: 109 15:09:22 -626.159492 0.267183 BFGS: 110 15:09:22 -626.175175 0.267750 BFGS: 111 15:09:22 -626.190788 0.267295 BFGS: 112 15:09:23 -626.206091 0.266980 BFGS: 113 15:09:23 -626.221528 0.264605 BFGS: 114 15:09:23 -626.236229 0.264364 BFGS: 115 15:09:23 -626.251478 0.259840 BFGS: 116 15:09:24 -626.265784 0.258446 BFGS: 117 15:09:24 -626.280329 0.254147 BFGS: 118 15:09:24 -626.294383 0.250608 BFGS: 119 15:09:24 -626.308305 0.245831 BFGS: 120 15:09:24 -626.324710 0.240953 BFGS: 121 15:09:25 -626.336373 0.238730 BFGS: 122 15:09:25 -626.348393 0.232892 BFGS: 123 15:09:25 -626.360860 0.225291 BFGS: 124 15:09:25 -626.373477 0.216489 BFGS: 125 15:09:25 -626.386294 0.206265 BFGS: 126 15:09:26 -626.398968 0.195493 BFGS: 127 15:09:26 -626.411603 0.183267 BFGS: 128 15:09:26 -626.423809 0.170900 BFGS: 129 15:09:26 -626.435771 0.156906 BFGS: 130 15:09:27 -626.447029 0.143246 BFGS: 131 15:09:27 -626.457893 0.127636 BFGS: 132 15:09:27 -626.467798 0.112969 BFGS: 133 15:09:27 -626.477184 0.108793 BFGS: 134 15:09:27 -626.485430 0.123691 BFGS: 135 15:09:28 -626.493017 0.122565 BFGS: 136 15:09:28 -626.499410 0.136756 BFGS: 137 15:09:28 -626.505032 0.136416 BFGS: 138 15:09:28 -626.509564 0.148489 BFGS: 139 15:09:28 -626.513387 0.148139 BFGS: 140 15:09:28 -626.516427 0.156621 BFGS: 141 15:09:29 -626.518980 0.156577 BFGS: 142 15:09:29 -626.521115 0.158868 BFGS: 143 15:09:29 -626.522915 0.161745 BFGS: 144 15:09:29 -626.524538 0.156974 BFGS: 145 15:09:29 -626.525848 0.163297 BFGS: 146 15:09:29 -626.527160 0.152476 BFGS: 147 15:09:29 -626.528083 0.162692 BFGS: 148 15:09:29 -626.529271 0.152809 BFGS: 149 15:09:30 -626.530182 0.160118 BFGS: 150 15:09:30 -626.530972 0.157297 BFGS: 151 15:09:30 -626.531153 0.160575 BFGS: 152 15:09:30 -626.531052 0.157224 BFGS: 153 15:09:30 -626.531137 0.158320 BFGS: 154 15:09:30 -626.531388 0.160700 BFGS: 155 15:09:30 -626.531582 0.160558 BFGS: 156 15:09:30 -626.531941 0.158680 BFGS: 157 15:09:30 -626.532461 0.153243 BFGS: 158 15:09:30 -626.533364 0.141619 BFGS: 159 15:09:30 -626.534918 0.121589 BFGS: 160 15:09:30 -626.537472 0.093493 BFGS: 161 15:09:31 -626.540284 0.074539 BFGS: 162 15:09:31 -626.542769 0.066667 BFGS: 163 15:09:31 -626.544810 0.065876 BFGS: 164 15:09:31 -626.545843 0.072223 BFGS: 165 15:09:31 -626.546119 0.076083 BFGS: 166 15:09:31 -626.546412 0.080099 BFGS: 167 15:09:31 -626.546541 0.081176 BFGS: 168 15:09:31 -626.546944 0.083341 BFGS: 169 15:09:31 -626.547587 0.085069 BFGS: 170 15:09:31 -626.549021 0.086068 BFGS: 171 15:09:31 -626.551289 0.089961 BFGS: 172 15:09:31 -626.553873 0.096536 BFGS: 173 15:09:31 -626.556778 0.097495 BFGS: 174 15:09:31 -626.559888 0.093384 BFGS: 175 15:09:32 -626.563018 0.084524 BFGS: 176 15:09:32 -626.565919 0.071089 BFGS: 177 15:09:32 -626.568269 0.053029 BFGS: 178 15:09:32 -626.569650 0.029700 BFGS: 179 15:09:32 -626.569589 0.005274 BFGS: 180 15:09:32 -626.569569 0.002926 BFGS: 181 15:09:32 -626.569551 0.000604 BFGS: 182 15:09:32 -626.569556 0.000161 BFGS: 183 15:09:32 -626.569558 0.000016 BFGS: 184 15:09:32 -626.569558 0.000008 BFGS: 185 15:09:32 -626.569559 0.000003 BFGS: 186 15:09:32 -626.569559 0.000001 BFGS: 187 15:09:33 -626.569559 0.000000 BFGS: 188 15:09:33 -626.569559 0.000000 BFGS: 189 15:09:33 -626.569559 0.000000 Minimization converged after 189 steps. Maximum force component: 4.48167089108564e-09 eV/Angstrom Maximum stress component: 2.5332671265390836e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 = [[6.32908534e-01 6.32908534e-01 2.50000000e-01] [3.67091466e-01 3.67091466e-01 2.50000000e-01] [3.67091466e-01 6.32908534e-01 2.50000000e-01] [6.32908534e-01 3.67091466e-01 2.50000000e-01] [1.32908534e-01 1.32908534e-01 7.50000000e-01] [8.67091466e-01 8.67091466e-01 7.50000000e-01] [8.67091466e-01 1.32908534e-01 7.50000000e-01] [1.32908534e-01 8.67091466e-01 7.50000000e-01] [3.67091466e-01 3.67091466e-01 7.50000000e-01] [6.32908534e-01 6.32908534e-01 7.50000000e-01] [6.32908534e-01 3.67091466e-01 7.50000000e-01] [3.67091466e-01 6.32908534e-01 7.50000000e-01] [8.67091466e-01 8.67091466e-01 2.50000000e-01] [1.32908534e-01 1.32908534e-01 2.50000000e-01] [1.32908534e-01 8.67091466e-01 2.50000000e-01] [8.67091466e-01 1.32908534e-01 2.50000000e-01] [7.18620870e-01 1.00000000e+00 2.50000000e-01] [2.81379130e-01 1.00000000e+00 2.50000000e-01] [1.00000000e+00 7.18620870e-01 2.50000000e-01] [1.00000000e+00 2.81379130e-01 2.50000000e-01] [2.18620870e-01 5.00000000e-01 7.50000000e-01] [7.81379130e-01 5.00000000e-01 7.50000000e-01] [5.00000000e-01 2.18620870e-01 7.50000000e-01] [5.00000000e-01 7.81379130e-01 7.50000000e-01] [2.81379130e-01 1.00000000e+00 7.50000000e-01] [7.18620870e-01 1.00000000e+00 7.50000000e-01] [1.00000000e+00 2.81379130e-01 7.50000000e-01] [1.00000000e+00 7.18620870e-01 7.50000000e-01] [7.81379130e-01 5.00000000e-01 2.50000000e-01] [2.18620870e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 7.81379130e-01 2.50000000e-01] [5.00000000e-01 2.18620870e-01 2.50000000e-01] [9.38213572e-01 2.03482977e-01 9.79453711e-17] [6.17864282e-02 7.96517023e-01 9.79453711e-17] [7.96517023e-01 9.38213572e-01 9.79453711e-17] [2.03482977e-01 6.17864282e-02 9.79453711e-17] [6.17864282e-02 2.03482977e-01 5.00000000e-01] [9.38213572e-01 7.96517023e-01 5.00000000e-01] [2.03482977e-01 9.38213572e-01 5.00000000e-01] [7.96517023e-01 6.17864282e-02 5.00000000e-01] [4.38213572e-01 7.03482977e-01 5.00000000e-01] [5.61786428e-01 2.96517023e-01 5.00000000e-01] [2.96517023e-01 4.38213572e-01 5.00000000e-01] [7.03482977e-01 5.61786428e-01 5.00000000e-01] [5.61786428e-01 7.03482977e-01 9.79453711e-17] [4.38213572e-01 2.96517023e-01 9.79453711e-17] [7.03482977e-01 4.38213572e-01 9.79453711e-17] [2.96517023e-01 5.61786428e-01 9.79453711e-17] [3.13000347e-01 8.13000347e-01 6.58884712e-01] [6.86999653e-01 1.86999653e-01 6.58884712e-01] [1.86999653e-01 3.13000347e-01 6.58884712e-01] [8.13000347e-01 6.86999653e-01 6.58884712e-01] [6.86999653e-01 8.13000347e-01 8.41115288e-01] [3.13000347e-01 1.86999653e-01 8.41115288e-01] [8.13000347e-01 3.13000347e-01 8.41115288e-01] [1.86999653e-01 6.86999653e-01 8.41115288e-01] [8.13000347e-01 3.13000347e-01 1.58884712e-01] [1.86999653e-01 6.86999653e-01 1.58884712e-01] [6.86999653e-01 8.13000347e-01 1.58884712e-01] [3.13000347e-01 1.86999653e-01 1.58884712e-01] [1.86999653e-01 3.13000347e-01 3.41115288e-01] [8.13000347e-01 6.86999653e-01 3.41115288e-01] [3.13000347e-01 8.13000347e-01 3.41115288e-01] [6.86999653e-01 1.86999653e-01 3.41115288e-01] [5.96331624e-01 2.67128310e-01 3.35553395e-01] [4.03668376e-01 7.32871690e-01 3.35553395e-01] [7.32871690e-01 5.96331624e-01 3.35553395e-01] [2.67128310e-01 4.03668376e-01 3.35553395e-01] [4.03668376e-01 2.67128310e-01 1.64446605e-01] [5.96331624e-01 7.32871690e-01 1.64446605e-01] [2.67128310e-01 5.96331624e-01 1.64446605e-01] [7.32871690e-01 4.03668376e-01 1.64446605e-01] [9.63316236e-02 7.67128310e-01 8.35553395e-01] [9.03668376e-01 2.32871690e-01 8.35553395e-01] [2.32871690e-01 9.63316236e-02 8.35553395e-01] [7.67128310e-01 9.03668376e-01 8.35553395e-01] [9.03668376e-01 7.67128310e-01 6.64446605e-01] [9.63316236e-02 2.32871690e-01 6.64446605e-01] [7.67128310e-01 9.63316236e-02 6.64446605e-01] [2.32871690e-01 9.03668376e-01 6.64446605e-01] [4.03668376e-01 7.32871690e-01 6.64446605e-01] [5.96331624e-01 2.67128310e-01 6.64446605e-01] [2.67128310e-01 4.03668376e-01 6.64446605e-01] [7.32871690e-01 5.96331624e-01 6.64446605e-01] [5.96331624e-01 7.32871690e-01 8.35553395e-01] [4.03668376e-01 2.67128310e-01 8.35553395e-01] [7.32871690e-01 4.03668376e-01 8.35553395e-01] [2.67128310e-01 5.96331624e-01 8.35553395e-01] [9.03668376e-01 2.32871690e-01 1.64446605e-01] [9.63316236e-02 7.67128310e-01 1.64446605e-01] [7.67128310e-01 9.03668376e-01 1.64446605e-01] [2.32871690e-01 9.63316236e-02 1.64446605e-01] [9.63316236e-02 2.32871690e-01 3.35553395e-01] [9.03668376e-01 7.67128310e-01 3.35553395e-01] [2.32871690e-01 9.03668376e-01 3.35553395e-01] [7.67128310e-01 9.63316236e-02 3.35553395e-01]] cellpar = Cell([[13.211451937580621, 9.941585473316601e-36, 6.207931976207593e-32], [9.889691656482058e-36, 13.211451937580684, -6.768628324955373e-18], [3.575144755891952e-32, -4.2569745172245205e-18, 9.079685622673908]]) forces = [[ 2.40568235e-10 2.40568235e-10 -1.23698081e-28] [-2.40568235e-10 -2.40568235e-10 1.18661871e-28] [-2.40568235e-10 2.40568235e-10 -1.22355092e-28] [ 2.40568235e-10 -2.40568235e-10 1.21459766e-28] [ 2.40568235e-10 2.40568235e-10 -1.24145744e-28] [-2.40568235e-10 -2.40568235e-10 1.19669113e-28] [-2.40568235e-10 2.40568235e-10 -1.21459766e-28] [ 2.40568235e-10 -2.40568235e-10 1.23250418e-28] [-2.40568235e-10 -2.40568235e-10 1.22753792e-28] [ 2.40568235e-10 2.40568235e-10 -1.19445282e-28] [ 2.40568235e-10 -2.40568235e-10 1.26831722e-28] [-2.40568235e-10 2.40568235e-10 -1.23250418e-28] [-2.40568235e-10 -2.40568235e-10 1.19669113e-28] [ 2.40568235e-10 2.40568235e-10 -1.20116776e-28] [ 2.40568235e-10 -2.40568235e-10 1.26831722e-28] [-2.40568235e-10 2.40568235e-10 -1.22355092e-28] [-1.29937510e-10 -1.04219979e-29 -6.10558306e-43] [ 1.29937510e-10 1.00296281e-46 -5.37195676e-30] [-9.72672738e-47 -1.29937510e-10 7.01522399e-29] [ 9.72672738e-47 1.29937510e-10 -6.29896309e-29] [-1.29937510e-10 -9.94567412e-47 3.58130451e-30] [ 1.29937510e-10 -1.04219979e-29 -1.79065225e-30] [-9.72672738e-47 -1.29937510e-10 7.01522399e-29] [ 9.72672738e-47 1.29937510e-10 -6.29896309e-29] [ 1.29937510e-10 1.04219979e-29 -3.58130451e-30] [-1.29937510e-10 -9.81974309e-47 8.95326127e-31] [ 9.72672738e-47 1.29937510e-10 -6.65709354e-29] [-9.72672738e-47 -1.29937510e-10 7.01522399e-29] [ 1.29937510e-10 9.94567412e-47 -3.58130451e-30] [-1.29937510e-10 1.04219979e-29 -1.79065225e-30] [ 9.72672738e-47 1.29937510e-10 -6.65709354e-29] [-9.72672738e-47 -1.29937510e-10 7.01522399e-29] [ 9.16190807e-10 -2.34932407e-10 1.21258338e-28] [-9.16190807e-10 2.34932407e-10 -1.20810675e-28] [ 2.34932407e-10 9.16190807e-10 -4.69840056e-28] [-2.34932407e-10 -9.16190807e-10 4.70287720e-28] [-9.16190807e-10 -2.34932407e-10 1.20363012e-28] [ 9.16190807e-10 2.34932407e-10 -1.18572359e-28] [-2.34932407e-10 9.16190807e-10 -4.71183046e-28] [ 2.34932407e-10 -9.16190807e-10 4.69392393e-28] [ 9.16190807e-10 -2.34932407e-10 1.22153664e-28] [-9.16190807e-10 2.34932407e-10 -1.22153664e-28] [ 2.34932407e-10 9.16190807e-10 -4.69392393e-28] [-2.34932407e-10 -9.16190807e-10 4.69392393e-28] [-9.16190807e-10 -2.34932407e-10 1.20363012e-28] [ 9.16190807e-10 2.34932407e-10 -1.21706001e-28] [-2.34932407e-10 9.16190807e-10 -4.70287720e-28] [ 2.34932407e-10 -9.16190807e-10 4.68497067e-28] [-7.75432144e-10 -7.75432144e-10 5.82319014e-10] [ 7.75432144e-10 7.75432144e-10 5.82319014e-10] [ 7.75432144e-10 -7.75432144e-10 5.82319014e-10] [-7.75432144e-10 7.75432144e-10 5.82319014e-10] [ 7.75432144e-10 -7.75432144e-10 -5.82319014e-10] [-7.75432144e-10 7.75432144e-10 -5.82319014e-10] [-7.75432144e-10 -7.75432144e-10 -5.82319014e-10] [ 7.75432144e-10 7.75432144e-10 -5.82319014e-10] [-7.75432144e-10 -7.75432144e-10 5.82319014e-10] [ 7.75432144e-10 7.75432144e-10 5.82319014e-10] [ 7.75432144e-10 -7.75432144e-10 5.82319014e-10] [-7.75432144e-10 7.75432144e-10 5.82319014e-10] [ 7.75432144e-10 -7.75432144e-10 -5.82319014e-10] [-7.75432144e-10 7.75432144e-10 -5.82319014e-10] [-7.75432144e-10 -7.75432144e-10 -5.82319014e-10] [ 7.75432144e-10 7.75432144e-10 -5.82319014e-10] [ 3.82216855e-09 4.48167089e-09 -3.80302518e-09] [-3.82216855e-09 -4.48167089e-09 -3.80302518e-09] [-4.48167089e-09 3.82216855e-09 -3.80302518e-09] [ 4.48167089e-09 -3.82216855e-09 -3.80302518e-09] [-3.82216855e-09 4.48167089e-09 3.80302518e-09] [ 3.82216855e-09 -4.48167089e-09 3.80302518e-09] [ 4.48167089e-09 3.82216855e-09 3.80302518e-09] [-4.48167089e-09 -3.82216855e-09 3.80302518e-09] [ 3.82216855e-09 4.48167089e-09 -3.80302518e-09] [-3.82216855e-09 -4.48167089e-09 -3.80302518e-09] [-4.48167089e-09 3.82216855e-09 -3.80302518e-09] [ 4.48167089e-09 -3.82216855e-09 -3.80302518e-09] [-3.82216855e-09 4.48167089e-09 3.80302518e-09] [ 3.82216855e-09 -4.48167089e-09 3.80302518e-09] [ 4.48167089e-09 3.82216855e-09 3.80302518e-09] [-4.48167089e-09 -3.82216855e-09 3.80302518e-09] [-3.82216855e-09 -4.48167089e-09 3.80302518e-09] [ 3.82216855e-09 4.48167089e-09 3.80302518e-09] [ 4.48167089e-09 -3.82216855e-09 3.80302518e-09] [-4.48167089e-09 3.82216855e-09 3.80302518e-09] [ 3.82216855e-09 -4.48167089e-09 -3.80302518e-09] [-3.82216855e-09 4.48167089e-09 -3.80302518e-09] [-4.48167089e-09 -3.82216855e-09 -3.80302518e-09] [ 4.48167089e-09 3.82216855e-09 -3.80302518e-09] [-3.82216855e-09 -4.48167089e-09 3.80302518e-09] [ 3.82216855e-09 4.48167089e-09 3.80302518e-09] [ 4.48167089e-09 -3.82216855e-09 3.80302518e-09] [-4.48167089e-09 3.82216855e-09 3.80302518e-09] [ 3.82216855e-09 -4.48167089e-09 -3.80302518e-09] [-3.82216855e-09 4.48167089e-09 -3.80302518e-09] [-4.48167089e-09 -3.82216855e-09 -3.80302518e-09] [ 4.48167089e-09 3.82216855e-09 -3.80302518e-09]] stress = [ 1.94850049e-11 1.94850049e-11 -2.53326713e-11 -1.29377465e-26 -6.57626148e-33 -2.23543858e-48] energy per atom = -6.430759613846088 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0