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 17:15:39 -623.869124 2.667252 BFGS: 1 17:15:39 -623.578455 2.114334 BFGS: 2 17:15:40 -624.434402 0.934676 BFGS: 3 17:15:41 -624.583190 0.946060 BFGS: 4 17:15:42 -624.688505 0.269259 BFGS: 5 17:15:43 -624.725142 0.196864 BFGS: 6 17:15:44 -624.775550 0.168367 BFGS: 7 17:15:45 -624.778756 0.164466 BFGS: 8 17:15:46 -624.807875 0.124362 BFGS: 9 17:15:47 -624.815116 0.114402 BFGS: 10 17:15:47 -624.820671 0.109705 BFGS: 11 17:15:48 -624.827956 0.105359 BFGS: 12 17:15:48 -624.842879 0.120054 BFGS: 13 17:15:49 -624.859918 0.114415 BFGS: 14 17:15:50 -624.874899 0.082173 BFGS: 15 17:15:51 -624.880913 0.074416 BFGS: 16 17:15:52 -624.884985 0.053951 BFGS: 17 17:15:53 -624.891697 0.084015 BFGS: 18 17:15:54 -624.904134 0.091390 BFGS: 19 17:15:55 -624.928450 0.098019 BFGS: 20 17:15:56 -624.948880 0.123517 BFGS: 21 17:15:56 -624.967099 0.155567 BFGS: 22 17:15:57 -624.983669 0.186182 BFGS: 23 17:15:57 -624.998596 0.214812 BFGS: 24 17:15:58 -625.011608 0.241140 BFGS: 25 17:15:59 -625.022971 0.264124 BFGS: 26 17:16:00 -625.034780 0.279234 BFGS: 27 17:16:00 -625.051376 0.283523 BFGS: 28 17:16:01 -625.072918 0.279160 BFGS: 29 17:16:01 -625.094783 0.272751 BFGS: 30 17:16:02 -625.115835 0.266390 BFGS: 31 17:16:03 -625.135761 0.260962 BFGS: 32 17:16:03 -625.154698 0.256113 BFGS: 33 17:16:04 -625.172807 0.251883 BFGS: 34 17:16:05 -625.190274 0.247973 BFGS: 35 17:16:05 -625.207218 0.244407 BFGS: 36 17:16:06 -625.223750 0.241067 BFGS: 37 17:16:06 -625.239933 0.237986 BFGS: 38 17:16:07 -625.255819 0.235121 BFGS: 39 17:16:08 -625.271443 0.232488 BFGS: 40 17:16:08 -625.286836 0.230061 BFGS: 41 17:16:09 -625.302019 0.227838 BFGS: 42 17:16:09 -625.317015 0.225794 BFGS: 43 17:16:10 -625.331841 0.223915 BFGS: 44 17:16:10 -625.346516 0.222169 BFGS: 45 17:16:11 -625.361057 0.220535 BFGS: 46 17:16:11 -625.375481 0.218972 BFGS: 47 17:16:12 -625.389803 0.217453 BFGS: 48 17:16:12 -625.404035 0.215921 BFGS: 49 17:16:13 -625.418193 0.214349 BFGS: 50 17:16:13 -625.432266 0.212646 BFGS: 51 17:16:14 -625.446304 0.210841 BFGS: 52 17:16:14 -625.461091 0.216884 BFGS: 53 17:16:15 -625.476656 0.212661 BFGS: 54 17:16:15 -625.494182 0.201799 BFGS: 55 17:16:16 -625.509099 0.199952 BFGS: 56 17:16:16 -625.524893 0.193518 BFGS: 57 17:16:17 -625.539689 0.182986 BFGS: 58 17:16:17 -625.557636 0.342198 BFGS: 59 17:16:18 -625.577671 0.243020 BFGS: 60 17:16:18 -625.595312 0.169291 BFGS: 61 17:16:19 -625.610341 0.154922 BFGS: 62 17:16:19 -625.624053 0.134215 BFGS: 63 17:16:20 -625.637101 0.130815 BFGS: 64 17:16:20 -625.648854 0.142897 BFGS: 65 17:16:21 -625.659527 0.153709 BFGS: 66 17:16:21 -625.669486 0.163284 BFGS: 67 17:16:21 -625.682683 0.124981 BFGS: 68 17:16:22 -625.698566 0.136834 BFGS: 69 17:16:22 -625.713011 0.144671 BFGS: 70 17:16:23 -625.726455 0.149764 BFGS: 71 17:16:23 -625.739006 0.152620 BFGS: 72 17:16:24 -625.750612 0.153340 BFGS: 73 17:16:24 -625.761140 0.151874 BFGS: 74 17:16:25 -625.770485 0.148356 BFGS: 75 17:16:25 -625.778711 0.143323 BFGS: 76 17:16:26 -625.786028 0.137560 BFGS: 77 17:16:26 -625.792631 0.143650 BFGS: 78 17:16:26 -625.798611 0.154523 BFGS: 79 17:16:26 -625.804027 0.163237 BFGS: 80 17:16:27 -625.808962 0.167807 BFGS: 81 17:16:27 -625.813505 0.164152 BFGS: 82 17:16:28 -625.817752 0.149566 BFGS: 83 17:16:29 -625.821878 0.138933 BFGS: 84 17:16:29 -625.826169 0.152686 BFGS: 85 17:16:30 -625.830957 0.165685 BFGS: 86 17:16:30 -625.836555 0.177818 BFGS: 87 17:16:31 -625.843245 0.188921 BFGS: 88 17:16:32 -625.851250 0.198775 BFGS: 89 17:16:32 -625.860718 0.207131 BFGS: 90 17:16:33 -625.871702 0.213749 BFGS: 91 17:16:34 -625.884156 0.218439 BFGS: 92 17:16:34 -625.897936 0.221118 BFGS: 93 17:16:35 -625.912010 0.221790 BFGS: 94 17:16:36 -625.925866 0.220881 BFGS: 95 17:16:36 -625.939767 0.218807 BFGS: 96 17:16:37 -625.953863 0.215863 BFGS: 97 17:16:37 -625.968244 0.212258 BFGS: 98 17:16:38 -625.982960 0.208145 BFGS: 99 17:16:39 -625.998038 0.217367 BFGS: 100 17:16:40 -626.013487 0.226867 BFGS: 101 17:16:40 -626.029308 0.235194 BFGS: 102 17:16:41 -626.045492 0.242461 BFGS: 103 17:16:41 -626.062025 0.248736 BFGS: 104 17:16:41 -626.078678 0.254032 BFGS: 105 17:16:41 -626.095156 0.258320 BFGS: 106 17:16:42 -626.111462 0.261733 BFGS: 107 17:16:44 -626.127620 0.264287 BFGS: 108 17:16:44 -626.143614 0.266143 BFGS: 109 17:16:45 -626.159485 0.267179 BFGS: 110 17:16:46 -626.175168 0.267745 BFGS: 111 17:16:46 -626.190781 0.267292 BFGS: 112 17:16:46 -626.206085 0.266977 BFGS: 113 17:16:47 -626.221521 0.264602 BFGS: 114 17:16:48 -626.236223 0.264361 BFGS: 115 17:16:48 -626.251472 0.259839 BFGS: 116 17:16:49 -626.265778 0.258445 BFGS: 117 17:16:50 -626.280324 0.254147 BFGS: 118 17:16:51 -626.294377 0.250609 BFGS: 119 17:16:52 -626.308300 0.245833 BFGS: 120 17:16:52 -626.324703 0.240955 BFGS: 121 17:16:53 -626.336366 0.238733 BFGS: 122 17:16:54 -626.348387 0.232896 BFGS: 123 17:16:55 -626.360854 0.225297 BFGS: 124 17:16:56 -626.373471 0.216496 BFGS: 125 17:16:56 -626.386288 0.206274 BFGS: 126 17:16:57 -626.398963 0.195503 BFGS: 127 17:16:58 -626.411598 0.183279 BFGS: 128 17:16:59 -626.423804 0.170913 BFGS: 129 17:17:00 -626.435767 0.156921 BFGS: 130 17:17:01 -626.447025 0.143263 BFGS: 131 17:17:02 -626.457890 0.127655 BFGS: 132 17:17:03 -626.467796 0.112990 BFGS: 133 17:17:04 -626.477184 0.108755 BFGS: 134 17:17:05 -626.485431 0.123652 BFGS: 135 17:17:06 -626.493020 0.122526 BFGS: 136 17:17:07 -626.499414 0.136714 BFGS: 137 17:17:07 -626.505038 0.136376 BFGS: 138 17:17:08 -626.509572 0.148447 BFGS: 139 17:17:09 -626.513397 0.148100 BFGS: 140 17:17:10 -626.516438 0.156584 BFGS: 141 17:17:11 -626.518993 0.156539 BFGS: 142 17:17:12 -626.521129 0.158839 BFGS: 143 17:17:14 -626.522929 0.161708 BFGS: 144 17:17:15 -626.524553 0.156948 BFGS: 145 17:17:16 -626.525864 0.163262 BFGS: 146 17:17:17 -626.527176 0.152454 BFGS: 147 17:17:17 -626.528100 0.162667 BFGS: 148 17:17:18 -626.529287 0.152753 BFGS: 149 17:17:19 -626.530199 0.160064 BFGS: 150 17:17:20 -626.530991 0.157247 BFGS: 151 17:17:21 -626.531173 0.160542 BFGS: 152 17:17:23 -626.531071 0.157198 BFGS: 153 17:17:24 -626.531157 0.158301 BFGS: 154 17:17:24 -626.531402 0.160660 BFGS: 155 17:17:24 -626.531589 0.160512 BFGS: 156 17:17:25 -626.531934 0.158663 BFGS: 157 17:17:26 -626.532430 0.153350 BFGS: 158 17:17:27 -626.533290 0.142019 BFGS: 159 17:17:27 -626.534780 0.122462 BFGS: 160 17:17:27 -626.537262 0.094755 BFGS: 161 17:17:28 -626.540097 0.075155 BFGS: 162 17:17:29 -626.542605 0.066912 BFGS: 163 17:17:30 -626.544695 0.065850 BFGS: 164 17:17:31 -626.545795 0.072137 BFGS: 165 17:17:32 -626.546082 0.076134 BFGS: 166 17:17:33 -626.546380 0.080228 BFGS: 167 17:17:34 -626.546507 0.081290 BFGS: 168 17:17:35 -626.546907 0.083422 BFGS: 169 17:17:36 -626.547538 0.085091 BFGS: 170 17:17:38 -626.548948 0.086013 BFGS: 171 17:17:39 -626.551205 0.089036 BFGS: 172 17:17:40 -626.553777 0.095803 BFGS: 173 17:17:41 -626.556673 0.096977 BFGS: 174 17:17:42 -626.559780 0.093088 BFGS: 175 17:17:42 -626.562914 0.084457 BFGS: 176 17:17:42 -626.565828 0.071261 BFGS: 177 17:17:43 -626.568204 0.053455 BFGS: 178 17:17:43 -626.569626 0.030432 BFGS: 179 17:17:43 -626.569588 0.005464 BFGS: 180 17:17:44 -626.569570 0.003082 BFGS: 181 17:17:44 -626.569551 0.000617 BFGS: 182 17:17:45 -626.569556 0.000166 BFGS: 183 17:17:45 -626.569558 0.000016 BFGS: 184 17:17:46 -626.569558 0.000009 BFGS: 185 17:17:46 -626.569559 0.000003 BFGS: 186 17:17:47 -626.569559 0.000001 BFGS: 187 17:17:47 -626.569559 0.000000 BFGS: 188 17:17:48 -626.569559 0.000000 BFGS: 189 17:17:48 -626.569559 0.000000 Minimization converged after 189 steps. Maximum force component: 4.761162465884391e-09 eV/Angstrom Maximum stress component: 2.9500088304885675e-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([[13.211451937582982, -1.697402322700538e-35, 1.215698353992917e-31], [-1.511899531464505e-35, 13.211451937583032, 6.863661650256331e-18], [-1.3748151483974943e-31, 4.595833817768524e-18, 9.079685622673916]]) forces = [[ 2.40622772e-10 2.40622772e-10 1.24113893e-28] [-2.40622772e-10 -2.40622772e-10 -1.23890062e-28] [-2.40622772e-10 2.40622772e-10 1.24113893e-28] [ 2.40622772e-10 -2.40622772e-10 -1.25400925e-28] [ 2.40622772e-10 2.40622772e-10 1.23218567e-28] [-2.40622772e-10 -2.40622772e-10 -1.25680714e-28] [-2.40622772e-10 2.40622772e-10 1.24113893e-28] [ 2.40622772e-10 -2.40622772e-10 -1.25009219e-28] [-2.40622772e-10 -2.40622772e-10 -1.24365704e-28] [ 2.40622772e-10 2.40622772e-10 1.25904546e-28] [ 2.40622772e-10 -2.40622772e-10 -1.23218567e-28] [-2.40622772e-10 2.40622772e-10 1.26352209e-28] [-2.40622772e-10 -2.40622772e-10 -1.26016461e-28] [ 2.40622772e-10 2.40622772e-10 1.25009219e-28] [ 2.40622772e-10 -2.40622772e-10 -1.23218567e-28] [-2.40622772e-10 2.40622772e-10 1.27695198e-28] [-1.20479353e-10 1.58416888e-46 7.16260902e-30] [ 1.20479353e-10 -1.54791414e-46 1.10863326e-42] [ 1.37874836e-46 -1.20479353e-10 -6.25918723e-29] [-4.16879917e-29 1.20479353e-10 6.97544813e-29] [-1.20479353e-10 1.58416888e-46 7.16260902e-30] [ 1.20479353e-10 -1.56604151e-46 -3.58130451e-30] [ 1.37874836e-46 -1.20479353e-10 -6.25918723e-29] [-4.16879917e-29 1.20479353e-10 7.51264381e-29] [ 1.20479353e-10 -1.54791414e-46 1.10863326e-42] [-1.20479353e-10 1.54791414e-46 -1.10863326e-42] [ 4.16879917e-29 1.20479353e-10 7.69170903e-29] [ 1.37874836e-46 -1.20479353e-10 -6.61731768e-29] [ 1.20479353e-10 -1.52978677e-46 3.58130451e-30] [-1.20479353e-10 1.54791414e-46 -1.10863326e-42] [ 4.16879917e-29 1.20479353e-10 6.61731768e-29] [ 1.37874836e-46 -1.20479353e-10 -6.61731768e-29] [ 9.48206815e-10 -2.53083713e-10 -1.33273625e-28] [-9.48206815e-10 2.53083713e-10 1.33273625e-28] [ 2.53083713e-10 9.48206815e-10 4.92615860e-28] [-2.53083713e-10 -9.48206815e-10 -4.90825207e-28] [-9.48206815e-10 -2.53083713e-10 -1.33273625e-28] [ 9.48206815e-10 2.53083713e-10 1.33273625e-28] [-2.53083713e-10 9.48206815e-10 4.90825207e-28] [ 2.53083713e-10 -9.48206815e-10 -4.92615860e-28] [ 9.48206815e-10 -2.53083713e-10 -1.33273625e-28] [-9.48206815e-10 2.53083713e-10 1.33273625e-28] [ 2.53083713e-10 9.48206815e-10 4.92615860e-28] [-2.53083713e-10 -9.48206815e-10 -4.90825207e-28] [-9.48206815e-10 -2.53083713e-10 -1.33273625e-28] [ 9.48206815e-10 2.53083713e-10 1.33273625e-28] [-2.53083713e-10 9.48206815e-10 4.90825207e-28] [ 2.53083713e-10 -9.48206815e-10 -4.92615860e-28] [-8.31944705e-10 -8.31944705e-10 5.92209000e-10] [ 8.31944705e-10 8.31944705e-10 5.92209000e-10] [ 8.31944705e-10 -8.31944705e-10 5.92209000e-10] [-8.31944705e-10 8.31944705e-10 5.92209000e-10] [ 8.31944705e-10 -8.31944705e-10 -5.92209000e-10] [-8.31944705e-10 8.31944705e-10 -5.92209000e-10] [-8.31944705e-10 -8.31944705e-10 -5.92209000e-10] [ 8.31944705e-10 8.31944705e-10 -5.92209000e-10] [-8.31944705e-10 -8.31944705e-10 5.92209000e-10] [ 8.31944705e-10 8.31944705e-10 5.92209000e-10] [ 8.31944705e-10 -8.31944705e-10 5.92209000e-10] [-8.31944705e-10 8.31944705e-10 5.92209000e-10] [ 8.31944705e-10 -8.31944705e-10 -5.92209000e-10] [-8.31944705e-10 8.31944705e-10 -5.92209000e-10] [-8.31944705e-10 -8.31944705e-10 -5.92209000e-10] [ 8.31944705e-10 8.31944705e-10 -5.92209000e-10] [ 4.01785461e-09 4.76116247e-09 -4.14908532e-09] [-4.01785461e-09 -4.76116247e-09 -4.14908532e-09] [-4.76116247e-09 4.01785461e-09 -4.14908532e-09] [ 4.76116247e-09 -4.01785461e-09 -4.14908532e-09] [-4.01785461e-09 4.76116247e-09 4.14908532e-09] [ 4.01785461e-09 -4.76116247e-09 4.14908532e-09] [ 4.76116247e-09 4.01785461e-09 4.14908532e-09] [-4.76116247e-09 -4.01785461e-09 4.14908532e-09] [ 4.01785461e-09 4.76116247e-09 -4.14908532e-09] [-4.01785461e-09 -4.76116247e-09 -4.14908532e-09] [-4.76116247e-09 4.01785461e-09 -4.14908532e-09] [ 4.76116247e-09 -4.01785461e-09 -4.14908532e-09] [-4.01785461e-09 4.76116247e-09 4.14908532e-09] [ 4.01785461e-09 -4.76116247e-09 4.14908532e-09] [ 4.76116247e-09 4.01785461e-09 4.14908532e-09] [-4.76116247e-09 -4.01785461e-09 4.14908532e-09] [-4.01785461e-09 -4.76116247e-09 4.14908532e-09] [ 4.01785461e-09 4.76116247e-09 4.14908532e-09] [ 4.76116247e-09 -4.01785461e-09 4.14908532e-09] [-4.76116247e-09 4.01785461e-09 4.14908532e-09] [ 4.01785461e-09 -4.76116247e-09 -4.14908532e-09] [-4.01785461e-09 4.76116247e-09 -4.14908532e-09] [-4.76116247e-09 -4.01785461e-09 -4.14908532e-09] [ 4.76116247e-09 4.01785461e-09 -4.14908532e-09] [-4.01785461e-09 -4.76116247e-09 4.14908532e-09] [ 4.01785461e-09 4.76116247e-09 4.14908532e-09] [ 4.76116247e-09 -4.01785461e-09 4.14908532e-09] [-4.76116247e-09 4.01785461e-09 4.14908532e-09] [ 4.01785461e-09 -4.76116247e-09 -4.14908532e-09] [-4.01785461e-09 4.76116247e-09 -4.14908532e-09] [-4.76116247e-09 -4.01785461e-09 -4.14908532e-09] [ 4.76116247e-09 4.01785461e-09 -4.14908532e-09]] stress = [ 1.97731282e-11 1.97731282e-11 -2.95000883e-11 -6.77297030e-27 -1.23304903e-33 -3.16604895e-49] energy per atom = -6.430759613846045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0