element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A3B7C2_oI96_46_ab2c_2b6c_abc Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['22.2409', '0.23102033', '0.51930003', '0.42519209', '0.67726115', '0.99927361', '0.72200132', '0.74624252', '0.53285794', '0.20861583', '0.9009792', '0.42651704', '0.53237005', '0.66864597', '0.50255428', '0.94585819', '0.6045498', '0.50549165', '0.65296927', '0.54134011', '0.18761105', '0.76690004', '0.59699754', '0.74351082', '0.83943445', '0.59236153', '0.19400401', '0.97125023', '0.84088778', '0.3003992', '0.28144038', '0.80870361', '0.79553873', '0.099100736', '0.95875448', '0.68066063', '0.095950358', '0.60089107', '0.059409557', '0.84394546'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.42519209] [0.25 0.99927361 0.72200132] [0.16864597 0.00255428 0.44585819] [0.1045498 0.00549165 0.15296927] [0.25 0.74624252 0.53285794] [0.25 0.20861583 0.9009792 ] [0.04134011 0.68761105 0.26690004] [0.09699754 0.24351082 0.33943445] [0.09236153 0.69400401 0.47125023] [0.34088778 0.8003992 0.78144038] [0.30870361 0.29553873 0.59910074] [0.45875448 0.18066063 0.59595036] [0. 0. 0.67726115] [0.25 0.42651704 0.53237005] [0.10089107 0.55940956 0.34394546]] spacegroup = 46 cell = [[22.2409, 0, 0], [0, 5.1381, 0], [0, 0, 11.5497]] ========================================= Step Time Energy fmax BFGS: 0 13:45:03 -610.579579 29.3648 BFGS: 1 13:45:04 -622.779890 16.5129 BFGS: 2 13:45:04 -638.806239 2.5559 BFGS: 3 13:45:05 -639.585769 2.0339 BFGS: 4 13:45:06 -640.269391 7.5896 BFGS: 5 13:45:07 -640.966521 1.3253 BFGS: 6 13:45:08 -641.368867 1.3605 BFGS: 7 13:45:08 -641.786373 0.9376 BFGS: 8 13:45:09 -641.919298 0.7361 BFGS: 9 13:45:10 -642.137663 0.6424 BFGS: 10 13:45:11 -642.266621 0.5360 BFGS: 11 13:45:12 -642.519521 0.4181 BFGS: 12 13:45:13 -642.603516 0.3366 BFGS: 13 13:45:13 -642.690723 0.3566 BFGS: 14 13:45:14 -642.754303 0.3053 BFGS: 15 13:45:15 -642.796945 0.2919 BFGS: 16 13:45:16 -642.825568 0.2788 BFGS: 17 13:45:17 -642.857305 0.2653 BFGS: 18 13:45:17 -642.883791 0.2458 BFGS: 19 13:45:18 -642.910458 0.2451 BFGS: 20 13:45:19 -642.929241 0.2396 BFGS: 21 13:45:20 -642.953420 0.2658 BFGS: 22 13:45:21 -642.976457 0.2521 BFGS: 23 13:45:22 -643.002033 0.2919 BFGS: 24 13:45:22 -643.026647 0.3568 BFGS: 25 13:45:23 -643.045113 0.3100 BFGS: 26 13:45:24 -643.070725 0.2656 BFGS: 27 13:45:25 -643.088534 0.2718 BFGS: 28 13:45:26 -643.112421 0.2081 BFGS: 29 13:45:27 -643.143567 0.3156 BFGS: 30 13:45:28 -643.159942 0.2798 BFGS: 31 13:45:29 -643.170106 0.2915 BFGS: 32 13:45:30 -643.178813 0.2164 BFGS: 33 13:45:30 -643.188181 0.2133 BFGS: 34 13:45:31 -643.205428 0.2295 BFGS: 35 13:45:32 -643.214666 0.2020 BFGS: 36 13:45:33 -643.224747 0.1791 BFGS: 37 13:45:34 -643.234959 0.1577 BFGS: 38 13:45:35 -643.244923 0.1487 BFGS: 39 13:45:36 -643.254439 0.1394 BFGS: 40 13:45:37 -643.263392 0.1516 BFGS: 41 13:45:38 -643.271768 0.1577 BFGS: 42 13:45:39 -643.279579 0.1522 BFGS: 43 13:45:40 -643.286874 0.1509 BFGS: 44 13:45:41 -643.293719 0.1511 BFGS: 45 13:45:42 -643.300199 0.1496 BFGS: 46 13:45:43 -643.306411 0.1469 BFGS: 47 13:45:44 -643.312457 0.1434 BFGS: 48 13:45:45 -643.318435 0.1393 BFGS: 49 13:45:46 -643.324436 0.1349 BFGS: 50 13:45:46 -643.330534 0.1307 BFGS: 51 13:45:47 -643.336786 0.1267 BFGS: 52 13:45:48 -643.343231 0.1317 BFGS: 53 13:45:49 -643.349892 0.1337 BFGS: 54 13:45:50 -643.356779 0.1329 BFGS: 55 13:45:51 -643.363894 0.1373 BFGS: 56 13:45:52 -643.371189 0.1409 BFGS: 57 13:45:53 -643.378457 0.1422 BFGS: 58 13:45:54 -643.385215 0.1390 BFGS: 59 13:45:55 -643.391990 0.1280 BFGS: 60 13:45:56 -643.401505 0.1619 BFGS: 61 13:45:56 -643.410229 0.1683 BFGS: 62 13:45:57 -643.415381 0.1581 BFGS: 63 13:45:58 -643.421844 0.1681 BFGS: 64 13:45:59 -643.426720 0.1755 BFGS: 65 13:46:00 -643.432249 0.1809 BFGS: 66 13:46:01 -643.438621 0.1798 BFGS: 67 13:46:02 -643.444162 0.1806 BFGS: 68 13:46:03 -643.449446 0.1708 BFGS: 69 13:46:04 -643.453863 0.1662 BFGS: 70 13:46:05 -643.459158 0.1549 BFGS: 71 13:46:05 -643.465094 0.1425 BFGS: 72 13:46:06 -643.470576 0.1592 BFGS: 73 13:46:07 -643.475948 0.1742 BFGS: 74 13:46:09 -643.481413 0.1713 BFGS: 75 13:46:10 -643.487010 0.1527 BFGS: 76 13:46:11 -643.492761 0.1271 BFGS: 77 13:46:12 -643.498631 0.1170 BFGS: 78 13:46:12 -643.504582 0.1199 BFGS: 79 13:46:13 -643.510570 0.1223 BFGS: 80 13:46:14 -643.516566 0.1246 BFGS: 81 13:46:15 -643.522549 0.1267 BFGS: 82 13:46:16 -643.528511 0.1284 BFGS: 83 13:46:17 -643.534451 0.1310 BFGS: 84 13:46:18 -643.540366 0.1332 BFGS: 85 13:46:19 -643.546259 0.1349 BFGS: 86 13:46:20 -643.552127 0.1361 BFGS: 87 13:46:20 -643.557969 0.1464 BFGS: 88 13:46:21 -643.563780 0.1555 BFGS: 89 13:46:22 -643.569554 0.1629 BFGS: 90 13:46:23 -643.575284 0.1687 BFGS: 91 13:46:23 -643.580961 0.1731 BFGS: 92 13:46:24 -643.586575 0.1761 BFGS: 93 13:46:25 -643.592114 0.1778 BFGS: 94 13:46:26 -643.597567 0.1783 BFGS: 95 13:46:27 -643.602921 0.1778 BFGS: 96 13:46:28 -643.608163 0.1761 BFGS: 97 13:46:28 -643.613279 0.1735 BFGS: 98 13:46:29 -643.618257 0.1698 BFGS: 99 13:46:30 -643.623082 0.1651 BFGS: 100 13:46:31 -643.627741 0.1595 BFGS: 101 13:46:32 -643.632221 0.1529 BFGS: 102 13:46:33 -643.636509 0.1453 BFGS: 103 13:46:33 -643.640594 0.1367 BFGS: 104 13:46:34 -643.644464 0.1317 BFGS: 105 13:46:35 -643.648111 0.1295 BFGS: 106 13:46:36 -643.651527 0.1258 BFGS: 107 13:46:37 -643.654707 0.1203 BFGS: 108 13:46:38 -643.657653 0.1126 BFGS: 109 13:46:39 -643.660373 0.1021 BFGS: 110 13:46:39 -643.662887 0.0880 BFGS: 111 13:46:41 -643.665244 0.0687 BFGS: 112 13:46:42 -643.667559 0.0612 BFGS: 113 13:46:43 -643.669838 0.0647 BFGS: 114 13:46:43 -643.672038 0.0574 BFGS: 115 13:46:44 -643.674727 0.0589 BFGS: 116 13:46:45 -643.676261 0.0603 BFGS: 117 13:46:47 -643.677117 0.0497 BFGS: 118 13:46:48 -643.678010 0.0327 BFGS: 119 13:46:49 -643.678913 0.0224 BFGS: 120 13:46:49 -643.679431 0.0246 BFGS: 121 13:46:50 -643.679559 0.0191 BFGS: 122 13:46:51 -643.679605 0.0168 BFGS: 123 13:46:52 -643.679679 0.0188 BFGS: 124 13:46:52 -643.679788 0.0191 BFGS: 125 13:46:53 -643.679889 0.0178 BFGS: 126 13:46:53 -643.679958 0.0169 BFGS: 127 13:46:54 -643.680022 0.0159 BFGS: 128 13:46:55 -643.680095 0.0153 BFGS: 129 13:46:55 -643.680144 0.0152 BFGS: 130 13:46:57 -643.680160 0.0162 BFGS: 131 13:46:58 -643.680166 0.0170 BFGS: 132 13:46:59 -643.680198 0.0184 BFGS: 133 13:46:59 -643.680283 0.0187 BFGS: 134 13:47:00 -643.680438 0.0186 BFGS: 135 13:47:01 -643.680632 0.0188 BFGS: 136 13:47:02 -643.680853 0.0199 BFGS: 137 13:47:03 -643.681105 0.0237 BFGS: 138 13:47:04 -643.681369 0.0179 BFGS: 139 13:47:06 -643.681539 0.0128 BFGS: 140 13:47:07 -643.681602 0.0131 BFGS: 141 13:47:08 -643.681651 0.0117 BFGS: 142 13:47:09 -643.681748 0.0124 BFGS: 143 13:47:09 -643.681895 0.0089 BFGS: 144 13:47:10 -643.682034 0.0063 BFGS: 145 13:47:11 -643.682119 0.0083 BFGS: 146 13:47:11 -643.682168 0.0053 BFGS: 147 13:47:12 -643.682193 0.0034 BFGS: 148 13:47:13 -643.682195 0.0019 BFGS: 149 13:47:15 -643.682194 0.0022 BFGS: 150 13:47:16 -643.682196 0.0023 BFGS: 151 13:47:16 -643.682203 0.0014 BFGS: 152 13:47:17 -643.682211 0.0012 BFGS: 153 13:47:18 -643.682215 0.0009 BFGS: 154 13:47:19 -643.682213 0.0008 BFGS: 155 13:47:20 -643.682208 0.0007 BFGS: 156 13:47:21 -643.682199 0.0007 BFGS: 157 13:47:21 -643.682192 0.0008 BFGS: 158 13:47:22 -643.682190 0.0006 BFGS: 159 13:47:23 -643.682191 0.0006 BFGS: 160 13:47:24 -643.682193 0.0005 BFGS: 161 13:47:24 -643.682193 0.0005 BFGS: 162 13:47:25 -643.682190 0.0004 BFGS: 163 13:47:26 -643.682185 0.0002 BFGS: 164 13:47:27 -643.682180 0.0002 BFGS: 165 13:47:27 -643.682177 0.0002 BFGS: 166 13:47:28 -643.682177 0.0001 BFGS: 167 13:47:29 -643.682178 0.0001 BFGS: 168 13:47:30 -643.682178 0.0001 BFGS: 169 13:47:30 -643.682179 0.0001 BFGS: 170 13:47:31 -643.682178 0.0001 BFGS: 171 13:47:31 -643.682177 0.0000 BFGS: 172 13:47:31 -643.682177 0.0000 BFGS: 173 13:47:32 -643.682177 0.0000 BFGS: 174 13:47:33 -643.682177 0.0000 BFGS: 175 13:47:34 -643.682177 0.0000 BFGS: 176 13:47:35 -643.682177 0.0000 BFGS: 177 13:47:36 -643.682177 0.0000 BFGS: 178 13:47:37 -643.682177 0.0000 BFGS: 179 13:47:38 -643.682177 0.0000 BFGS: 180 13:47:39 -643.682177 0.0000 BFGS: 181 13:47:39 -643.682177 0.0000 BFGS: 182 13:47:40 -643.682177 0.0000 BFGS: 183 13:47:41 -643.682177 0.0000 BFGS: 184 13:47:42 -643.682177 0.0000 BFGS: 185 13:47:42 -643.682177 0.0000 BFGS: 186 13:47:43 -643.682177 0.0000 BFGS: 187 13:47:44 -643.682177 0.0000 BFGS: 188 13:47:45 -643.682177 0.0000 BFGS: 189 13:47:46 -643.682177 0.0000 BFGS: 190 13:47:47 -643.682177 0.0000 BFGS: 191 13:47:48 -643.682177 0.0000 BFGS: 192 13:47:49 -643.682177 0.0000 BFGS: 193 13:47:49 -643.682177 0.0000 BFGS: 194 13:47:50 -643.682177 0.0000 BFGS: 195 13:47:51 -643.682177 0.0000 BFGS: 196 13:47:52 -643.682177 0.0000 BFGS: 197 13:47:54 -643.682177 0.0000 BFGS: 198 13:47:55 -643.682177 0.0000 BFGS: 199 13:47:56 -643.682177 0.0000 BFGS: 200 13:47:57 -643.682177 0.0000 BFGS: 201 13:47:58 -643.682177 0.0000 BFGS: 202 13:47:59 -643.682177 0.0000 BFGS: 203 13:48:00 -643.682177 0.0000 BFGS: 204 13:48:01 -643.682177 0.0000 BFGS: 205 13:48:01 -643.682177 0.0000 BFGS: 206 13:48:02 -643.682177 0.0000 BFGS: 207 13:48:03 -643.682177 0.0000 BFGS: 208 13:48:04 -643.682177 0.0000 BFGS: 209 13:48:05 -643.682177 0.0000 BFGS: 210 13:48:06 -643.682177 0.0000 BFGS: 211 13:48:07 -643.682177 0.0000 BFGS: 212 13:48:07 -643.682177 0.0000 BFGS: 213 13:48:08 -643.682177 0.0000 BFGS: 214 13:48:09 -643.682177 0.0000 Minimization converged after 214 steps. Maximum force component: 8.840356246623151e-09 eV/Angstrom Maximum stress component: 1.4651239152214797e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0. 0. 0.39728135] [0.5 0. 0.39728135] [0.5 0.5 0.89728135] [0. 0.5 0.89728135] [0.25 0.02313865 0.72075488] [0.75 0.97686135 0.72075488] [0.75 0.52313865 0.22075488] [0.25 0.47686135 0.22075488] [0.16929497 0.00968428 0.45073457] [0.83070503 0.99031572 0.45073457] [0.66929497 0.99031572 0.45073457] [0.33070503 0.00968428 0.45073457] [0.66929497 0.50968428 0.95073457] [0.33070503 0.49031572 0.95073457] [0.16929497 0.49031572 0.95073457] [0.83070503 0.50968428 0.95073457] [0.10835089 0.98788204 0.16017417] [0.89164911 0.01211796 0.16017417] [0.60835089 0.01211796 0.16017417] [0.39164911 0.98788204 0.16017417] [0.60835089 0.48788204 0.66017417] [0.39164911 0.51211796 0.66017417] [0.10835089 0.51211796 0.66017417] [0.89164911 0.48788204 0.66017417] [0.25 0.75256416 0.5358468 ] [0.75 0.24743584 0.5358468 ] [0.75 0.25256416 0.0358468 ] [0.25 0.74743584 0.0358468 ] [0.25 0.21264716 0.91865883] [0.75 0.78735284 0.91865883] [0.75 0.71264716 0.41865883] [0.25 0.28735284 0.41865883] [0.04841392 0.66752068 0.25303003] [0.95158608 0.33247932 0.25303003] [0.54841392 0.33247932 0.25303003] [0.45158608 0.66752068 0.25303003] [0.54841392 0.16752068 0.75303003] [0.45158608 0.83247932 0.75303003] [0.04841392 0.83247932 0.75303003] [0.95158608 0.16752068 0.75303003] [0.10379474 0.24303715 0.35033999] [0.89620526 0.75696285 0.35033999] [0.60379474 0.75696285 0.35033999] [0.39620526 0.24303715 0.35033999] [0.60379474 0.74303715 0.85033999] [0.39620526 0.25696285 0.85033999] [0.10379474 0.25696285 0.85033999] [0.89620526 0.74303715 0.85033999] [0.0942692 0.71331851 0.46075673] [0.9057308 0.28668149 0.46075673] [0.5942692 0.28668149 0.46075673] [0.4057308 0.71331851 0.46075673] [0.5942692 0.21331851 0.96075673] [0.4057308 0.78668149 0.96075673] [0.0942692 0.78668149 0.96075673] [0.9057308 0.21331851 0.96075673] [0.33345535 0.81171743 0.78125635] [0.66654465 0.18828257 0.78125635] [0.83345535 0.18828257 0.78125635] [0.16654465 0.81171743 0.78125635] [0.83345535 0.31171743 0.28125635] [0.16654465 0.68828257 0.28125635] [0.33345535 0.68828257 0.28125635] [0.66654465 0.31171743 0.28125635] [0.30883182 0.30975876 0.6092952 ] [0.69116818 0.69024124 0.6092952 ] [0.80883182 0.69024124 0.6092952 ] [0.19116818 0.30975876 0.6092952 ] [0.80883182 0.80975876 0.1092952 ] [0.19116818 0.19024124 0.1092952 ] [0.30883182 0.19024124 0.1092952 ] [0.69116818 0.80975876 0.1092952 ] [0.4594496 0.20884187 0.59456189] [0.5405504 0.79115813 0.59456189] [0.9594496 0.79115813 0.59456189] [0.0405504 0.20884187 0.59456189] [0.9594496 0.70884187 0.09456189] [0.0405504 0.29115813 0.09456189] [0.4594496 0.29115813 0.09456189] [0.5405504 0.70884187 0.09456189] [0. 0. 0.66625003] [0.5 0. 0.66625003] [0.5 0.5 0.16625003] [0. 0.5 0.16625003] [0.25 0.43270017 0.54112398] [0.75 0.56729983 0.54112398] [0.75 0.93270017 0.04112398] [0.25 0.06729983 0.04112398] [0.10533342 0.56127794 0.34207313] [0.89466658 0.43872206 0.34207313] [0.60533342 0.43872206 0.34207313] [0.39466658 0.56127794 0.34207313] [0.60533342 0.06127794 0.84207313] [0.39466658 0.93872206 0.84207313] [0.10533342 0.93872206 0.84207313] [0.89466658 0.06127794 0.84207313]] cellpar = Cell([21.424157068305803, 5.08242238518806, 11.852060566583981]) forces = [[ 0.00000000e+00 0.00000000e+00 1.80293246e-09] [ 0.00000000e+00 0.00000000e+00 1.80293246e-09] [ 0.00000000e+00 0.00000000e+00 1.80293246e-09] [ 0.00000000e+00 0.00000000e+00 1.80293246e-09] [-1.77216474e-23 1.50396192e-09 -2.33623492e-09] [ 1.77216474e-23 -1.50396192e-09 -2.33623492e-09] [ 2.65824711e-23 1.50396192e-09 -2.33623492e-09] [-1.77216474e-23 -1.50396192e-09 -2.33623492e-09] [ 2.84522080e-10 -1.97895300e-09 -2.22278943e-09] [-2.84522080e-10 1.97895300e-09 -2.22278943e-09] [ 2.84522080e-10 1.97895300e-09 -2.22278943e-09] [-2.84522080e-10 -1.97895300e-09 -2.22278943e-09] [ 2.84522080e-10 -1.97895300e-09 -2.22278943e-09] [-2.84522080e-10 1.97895300e-09 -2.22278943e-09] [ 2.84522080e-10 1.97895300e-09 -2.22278943e-09] [-2.84522080e-10 -1.97895300e-09 -2.22278943e-09] [-5.56804750e-10 9.41033824e-10 6.25124508e-10] [ 5.56804750e-10 -9.41033824e-10 6.25124508e-10] [-5.56804750e-10 -9.41033824e-10 6.25124508e-10] [ 5.56804750e-10 9.41033824e-10 6.25124508e-10] [-5.56804750e-10 9.41033824e-10 6.25124508e-10] [ 5.56804750e-10 -9.41033824e-10 6.25124508e-10] [-5.56804750e-10 -9.41033824e-10 6.25124508e-10] [ 5.56804750e-10 9.41033824e-10 6.25124508e-10] [ 0.00000000e+00 -1.07154419e-09 2.40942481e-09] [ 0.00000000e+00 1.07154419e-09 2.40942481e-09] [ 8.86082368e-24 -1.07154419e-09 2.40942481e-09] [ 0.00000000e+00 1.07154419e-09 2.40942481e-09] [ 0.00000000e+00 3.21946824e-10 3.79105744e-09] [ 8.86082368e-24 -3.21946824e-10 3.79105744e-09] [ 8.86082368e-24 3.21946824e-10 3.79105744e-09] [ 0.00000000e+00 -3.21946824e-10 3.79105744e-09] [ 3.88510264e-09 2.11226527e-09 3.30158230e-09] [-3.88510264e-09 -2.11226527e-09 3.30158230e-09] [ 3.88510264e-09 -2.11226527e-09 3.30158230e-09] [-3.88510264e-09 2.11226527e-09 3.30158230e-09] [ 3.88510264e-09 2.11226527e-09 3.30158230e-09] [-3.88510264e-09 -2.11226527e-09 3.30158230e-09] [ 3.88510264e-09 -2.11226527e-09 3.30158230e-09] [-3.88510264e-09 2.11226527e-09 3.30158230e-09] [-1.04345482e-09 -3.20508585e-10 -7.93166692e-10] [ 1.04345482e-09 3.20508585e-10 -7.93166692e-10] [-1.04345482e-09 3.20508585e-10 -7.93166692e-10] [ 1.04345482e-09 -3.20508585e-10 -7.93166692e-10] [-1.04345482e-09 -3.20508585e-10 -7.93166692e-10] [ 1.04345482e-09 3.20508585e-10 -7.93166692e-10] [-1.04345482e-09 3.20508585e-10 -7.93166692e-10] [ 1.04345482e-09 -3.20508585e-10 -7.93166692e-10] [-1.31904304e-09 -1.69633517e-10 -7.58070266e-10] [ 1.31904304e-09 1.69633517e-10 -7.58070266e-10] [-1.31904304e-09 1.69633517e-10 -7.58070266e-10] [ 1.31904304e-09 -1.69633517e-10 -7.58070266e-10] [-1.31904304e-09 -1.69633517e-10 -7.58070266e-10] [ 1.31904304e-09 1.69633517e-10 -7.58070266e-10] [-1.31904304e-09 1.69633517e-10 -7.58070266e-10] [ 1.31904304e-09 -1.69633517e-10 -7.58070266e-10] [ 4.09844177e-09 -1.42325236e-09 1.43510290e-10] [-4.09844177e-09 1.42325236e-09 1.43510290e-10] [ 4.09844177e-09 1.42325236e-09 1.43510290e-10] [-4.09844177e-09 -1.42325236e-09 1.43510290e-10] [ 4.09844177e-09 -1.42325236e-09 1.43510290e-10] [-4.09844177e-09 1.42325236e-09 1.43510290e-10] [ 4.09844177e-09 1.42325236e-09 1.43510290e-10] [-4.09844177e-09 -1.42325236e-09 1.43510290e-10] [ 1.59165306e-10 2.66561394e-09 -2.84856492e-09] [-1.59165306e-10 -2.66561394e-09 -2.84856492e-09] [ 1.59165306e-10 -2.66561394e-09 -2.84856492e-09] [-1.59165306e-10 2.66561394e-09 -2.84856492e-09] [ 1.59165306e-10 2.66561394e-09 -2.84856492e-09] [-1.59165306e-10 -2.66561394e-09 -2.84856492e-09] [ 1.59165306e-10 -2.66561394e-09 -2.84856492e-09] [-1.59165306e-10 2.66561394e-09 -2.84856492e-09] [-3.00560891e-09 3.48944257e-09 -3.98544283e-09] [ 3.00560891e-09 -3.48944257e-09 -3.98544283e-09] [-3.00560891e-09 -3.48944257e-09 -3.98544283e-09] [ 3.00560891e-09 3.48944257e-09 -3.98544283e-09] [-3.00560891e-09 3.48944257e-09 -3.98544283e-09] [ 3.00560891e-09 -3.48944257e-09 -3.98544283e-09] [-3.00560891e-09 -3.48944257e-09 -3.98544283e-09] [ 3.00560891e-09 3.48944257e-09 -3.98544283e-09] [ 0.00000000e+00 0.00000000e+00 -8.84035625e-09] [ 0.00000000e+00 0.00000000e+00 -8.84035625e-09] [ 0.00000000e+00 0.00000000e+00 -8.84035625e-09] [ 0.00000000e+00 0.00000000e+00 -8.84035625e-09] [ 0.00000000e+00 -8.36341619e-10 2.10524747e-09] [ 0.00000000e+00 8.36341619e-10 2.10524747e-09] [ 0.00000000e+00 -8.36341619e-10 2.10524747e-09] [ 0.00000000e+00 8.36341619e-10 2.10524747e-09] [ 5.60143190e-09 2.07350554e-09 7.07178326e-09] [-5.60143190e-09 -2.07350554e-09 7.07178326e-09] [ 5.60143190e-09 -2.07350554e-09 7.07178326e-09] [-5.60143190e-09 2.07350554e-09 7.07178326e-09] [ 5.60143190e-09 2.07350554e-09 7.07178326e-09] [-5.60143190e-09 -2.07350554e-09 7.07178326e-09] [ 5.60143190e-09 -2.07350554e-09 7.07178326e-09] [-5.60143190e-09 2.07350554e-09 7.07178326e-09]] stress = [-1.46512392e-10 -4.11591071e-11 -6.79692249e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.602236444593821 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0