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 19:01:59 -623.869124 2.6673 BFGS: 1 19:01:59 -623.578455 2.1143 BFGS: 2 19:01:59 -624.434402 0.9347 BFGS: 3 19:02:01 -624.583190 0.9461 BFGS: 4 19:02:02 -624.688505 0.2693 BFGS: 5 19:02:03 -624.725142 0.1969 BFGS: 6 19:02:03 -624.775550 0.1684 BFGS: 7 19:02:03 -624.778756 0.1645 BFGS: 8 19:02:03 -624.807875 0.1244 BFGS: 9 19:02:04 -624.815116 0.1144 BFGS: 10 19:02:07 -624.820671 0.1097 BFGS: 11 19:02:10 -624.827956 0.1054 BFGS: 12 19:02:12 -624.842879 0.1201 BFGS: 13 19:02:14 -624.859918 0.1144 BFGS: 14 19:02:16 -624.874899 0.0822 BFGS: 15 19:02:19 -624.880913 0.0744 BFGS: 16 19:02:21 -624.884985 0.0540 BFGS: 17 19:02:22 -624.891697 0.0840 BFGS: 18 19:02:24 -624.904134 0.0914 BFGS: 19 19:02:26 -624.928450 0.0980 BFGS: 20 19:02:27 -624.948880 0.1235 BFGS: 21 19:02:29 -624.967099 0.1556 BFGS: 22 19:02:30 -624.983669 0.1862 BFGS: 23 19:02:32 -624.998596 0.2148 BFGS: 24 19:02:35 -625.011608 0.2411 BFGS: 25 19:02:36 -625.022971 0.2641 BFGS: 26 19:02:39 -625.034780 0.2792 BFGS: 27 19:02:41 -625.051376 0.2835 BFGS: 28 19:02:43 -625.072918 0.2792 BFGS: 29 19:02:44 -625.094783 0.2728 BFGS: 30 19:02:46 -625.115835 0.2664 BFGS: 31 19:02:48 -625.135761 0.2610 BFGS: 32 19:02:50 -625.154698 0.2561 BFGS: 33 19:02:51 -625.172807 0.2519 BFGS: 34 19:02:53 -625.190274 0.2480 BFGS: 35 19:02:54 -625.207218 0.2444 BFGS: 36 19:02:56 -625.223750 0.2411 BFGS: 37 19:02:57 -625.239933 0.2380 BFGS: 38 19:02:59 -625.255819 0.2351 BFGS: 39 19:03:01 -625.271443 0.2325 BFGS: 40 19:03:04 -625.286836 0.2301 BFGS: 41 19:03:06 -625.302019 0.2278 BFGS: 42 19:03:08 -625.317015 0.2258 BFGS: 43 19:03:11 -625.331841 0.2239 BFGS: 44 19:03:13 -625.346516 0.2222 BFGS: 45 19:03:15 -625.361057 0.2205 BFGS: 46 19:03:17 -625.375481 0.2190 BFGS: 47 19:03:19 -625.389803 0.2175 BFGS: 48 19:03:21 -625.404035 0.2159 BFGS: 49 19:03:23 -625.418193 0.2143 BFGS: 50 19:03:25 -625.432266 0.2126 BFGS: 51 19:03:27 -625.446304 0.2108 BFGS: 52 19:03:28 -625.461091 0.2169 BFGS: 53 19:03:30 -625.476656 0.2127 BFGS: 54 19:03:32 -625.494182 0.2018 BFGS: 55 19:03:34 -625.509099 0.2000 BFGS: 56 19:03:36 -625.524893 0.1935 BFGS: 57 19:03:39 -625.539689 0.1830 BFGS: 58 19:03:40 -625.557636 0.3422 BFGS: 59 19:03:41 -625.577671 0.2430 BFGS: 60 19:03:43 -625.595312 0.1693 BFGS: 61 19:03:45 -625.610341 0.1549 BFGS: 62 19:03:46 -625.624053 0.1342 BFGS: 63 19:03:47 -625.637101 0.1308 BFGS: 64 19:03:49 -625.648854 0.1429 BFGS: 65 19:03:55 -625.659527 0.1537 BFGS: 66 19:03:56 -625.669486 0.1633 BFGS: 67 19:03:57 -625.682683 0.1250 BFGS: 68 19:03:58 -625.698566 0.1368 BFGS: 69 19:03:59 -625.713011 0.1447 BFGS: 70 19:04:00 -625.726455 0.1498 BFGS: 71 19:04:02 -625.739006 0.1526 BFGS: 72 19:04:03 -625.750612 0.1533 BFGS: 73 19:04:04 -625.761140 0.1519 BFGS: 74 19:04:05 -625.770485 0.1484 BFGS: 75 19:04:06 -625.778711 0.1433 BFGS: 76 19:04:08 -625.786029 0.1376 BFGS: 77 19:04:09 -625.792631 0.1436 BFGS: 78 19:04:09 -625.798611 0.1545 BFGS: 79 19:04:10 -625.804028 0.1632 BFGS: 80 19:04:11 -625.808963 0.1678 BFGS: 81 19:04:12 -625.813505 0.1642 BFGS: 82 19:04:12 -625.817753 0.1496 BFGS: 83 19:04:13 -625.821879 0.1389 BFGS: 84 19:04:14 -625.826170 0.1527 BFGS: 85 19:04:15 -625.830958 0.1657 BFGS: 86 19:04:16 -625.836556 0.1778 BFGS: 87 19:04:17 -625.843246 0.1889 BFGS: 88 19:04:18 -625.851251 0.1988 BFGS: 89 19:04:19 -625.860718 0.2071 BFGS: 90 19:04:19 -625.871701 0.2137 BFGS: 91 19:04:21 -625.884154 0.2184 BFGS: 92 19:04:22 -625.897934 0.2211 BFGS: 93 19:04:23 -625.912009 0.2218 BFGS: 94 19:04:24 -625.925867 0.2209 BFGS: 95 19:04:25 -625.939768 0.2188 BFGS: 96 19:04:26 -625.953865 0.2159 BFGS: 97 19:04:27 -625.968247 0.2123 BFGS: 98 19:04:28 -625.982964 0.2081 BFGS: 99 19:04:28 -625.998043 0.2174 BFGS: 100 19:04:29 -626.013493 0.2269 BFGS: 101 19:04:30 -626.029315 0.2352 BFGS: 102 19:04:31 -626.045500 0.2425 BFGS: 103 19:04:32 -626.062034 0.2487 BFGS: 104 19:04:33 -626.078687 0.2540 BFGS: 105 19:04:34 -626.095164 0.2583 BFGS: 106 19:04:35 -626.111470 0.2617 BFGS: 107 19:04:36 -626.127627 0.2643 BFGS: 108 19:04:37 -626.143621 0.2661 BFGS: 109 19:04:38 -626.159492 0.2672 BFGS: 110 19:04:39 -626.175175 0.2677 BFGS: 111 19:04:41 -626.190788 0.2673 BFGS: 112 19:04:42 -626.206091 0.2670 BFGS: 113 19:04:43 -626.221528 0.2646 BFGS: 114 19:04:44 -626.236229 0.2644 BFGS: 115 19:04:45 -626.251478 0.2598 BFGS: 116 19:04:46 -626.265784 0.2584 BFGS: 117 19:04:47 -626.280329 0.2541 BFGS: 118 19:04:48 -626.294383 0.2506 BFGS: 119 19:04:49 -626.308305 0.2458 BFGS: 120 19:04:49 -626.324710 0.2410 BFGS: 121 19:04:51 -626.336373 0.2387 BFGS: 122 19:04:51 -626.348393 0.2329 BFGS: 123 19:04:52 -626.360860 0.2253 BFGS: 124 19:04:53 -626.373477 0.2165 BFGS: 125 19:04:53 -626.386294 0.2063 BFGS: 126 19:04:54 -626.398968 0.1955 BFGS: 127 19:04:55 -626.411603 0.1833 BFGS: 128 19:04:56 -626.423809 0.1709 BFGS: 129 19:04:57 -626.435771 0.1569 BFGS: 130 19:04:57 -626.447029 0.1432 BFGS: 131 19:04:58 -626.457893 0.1276 BFGS: 132 19:04:59 -626.467798 0.1130 BFGS: 133 19:05:00 -626.477184 0.1088 BFGS: 134 19:05:01 -626.485430 0.1237 BFGS: 135 19:05:02 -626.493017 0.1226 BFGS: 136 19:05:03 -626.499410 0.1368 BFGS: 137 19:05:04 -626.505032 0.1364 BFGS: 138 19:05:05 -626.509564 0.1485 BFGS: 139 19:05:05 -626.513387 0.1481 BFGS: 140 19:05:06 -626.516427 0.1566 BFGS: 141 19:05:07 -626.518980 0.1566 BFGS: 142 19:05:08 -626.521115 0.1589 BFGS: 143 19:05:09 -626.522915 0.1617 BFGS: 144 19:05:10 -626.524538 0.1570 BFGS: 145 19:05:10 -626.525848 0.1633 BFGS: 146 19:05:11 -626.527160 0.1525 BFGS: 147 19:05:12 -626.528083 0.1627 BFGS: 148 19:05:13 -626.529271 0.1528 BFGS: 149 19:05:14 -626.530182 0.1601 BFGS: 150 19:05:14 -626.530972 0.1573 BFGS: 151 19:05:15 -626.531153 0.1606 BFGS: 152 19:05:16 -626.531052 0.1572 BFGS: 153 19:05:16 -626.531137 0.1583 BFGS: 154 19:05:17 -626.531388 0.1607 BFGS: 155 19:05:18 -626.531582 0.1606 BFGS: 156 19:05:19 -626.531941 0.1587 BFGS: 157 19:05:20 -626.532461 0.1532 BFGS: 158 19:05:21 -626.533364 0.1416 BFGS: 159 19:05:23 -626.534918 0.1216 BFGS: 160 19:05:25 -626.537472 0.0935 BFGS: 161 19:05:26 -626.540284 0.0745 BFGS: 162 19:05:26 -626.542769 0.0667 BFGS: 163 19:05:27 -626.544810 0.0659 BFGS: 164 19:05:28 -626.545843 0.0722 BFGS: 165 19:05:29 -626.546119 0.0761 BFGS: 166 19:05:30 -626.546412 0.0801 BFGS: 167 19:05:31 -626.546541 0.0812 BFGS: 168 19:05:31 -626.546944 0.0833 BFGS: 169 19:05:32 -626.547587 0.0851 BFGS: 170 19:05:33 -626.549021 0.0861 BFGS: 171 19:05:35 -626.551289 0.0900 BFGS: 172 19:05:36 -626.553873 0.0965 BFGS: 173 19:05:37 -626.556778 0.0975 BFGS: 174 19:05:38 -626.559888 0.0934 BFGS: 175 19:05:39 -626.563018 0.0845 BFGS: 176 19:05:41 -626.565919 0.0711 BFGS: 177 19:05:42 -626.568269 0.0530 BFGS: 178 19:05:43 -626.569650 0.0297 BFGS: 179 19:05:45 -626.569589 0.0053 BFGS: 180 19:05:46 -626.569569 0.0029 BFGS: 181 19:05:47 -626.569551 0.0006 BFGS: 182 19:05:47 -626.569556 0.0002 BFGS: 183 19:05:48 -626.569558 0.0000 BFGS: 184 19:05:49 -626.569558 0.0000 BFGS: 185 19:05:50 -626.569559 0.0000 BFGS: 186 19:05:51 -626.569559 0.0000 BFGS: 187 19:05:51 -626.569559 0.0000 BFGS: 188 19:05:52 -626.569559 0.0000 BFGS: 189 19:05:53 -626.569559 0.0000 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